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NBSIR 87-3628

Model for Molten Salt Corrosion of

(Co,Cr)-Based Superalloys

Lawrence P. Cook and David W. Bonnel!

U.S. DEPARTMENT OF COMMERCE

National Bureau of Standards

Institute for Materials Science and Engineering

High Temperature Chemistry

Ceramics Division

Gaithersburg, MD 20899

December 1987

Final Report

U.S. DEPARTMENT OF COMMERCE

national bureau of standards
NBSIR 87-3628

MODEL FOR MOLTEN SALT CORROSION OF

(Co,Cr)-BASED SUPERALLOYS

Lawrence P. Cook and David W. Bonnell

U.S. DEPARTMENT OF COMMERCE

National Bureau of Standards

Institute for Materials Science and Engineering

High Temperature Chemistry

Ceramics Division

Gaithersburg, MD 20899

December 1987

Final Report

U.S. DEPARTMENT OF COMMERCE, C. William Verity, Secretary

NATIONAL BUREAU OF STANDARDS, Ernest Ambler, Director
.

I
MODEL FOR MOLTEN SALT CORROSION OF (Co , Cr) -BASED SUPERALLOYS

Lawrence P. Cook and David W. Bonne 11

Ceramics Division

Institute for Materials Science and Engineering

National Bureau of Standards

Gaithersburg, MD 20899

Prepared for

Dr. Dasara Rathnamma

David Taylor Naval Ship Research and Development Center

Code 2813

Annapolis, MD 21402

July 15, 1987
_

'

'
2 Table of Contents

Abstract

I

II.

III.

IV.

BACKGROUND

A. The Problem of Hot corrosion.

B. Previous Models

C. Goals of the Present Study

OUTLINE OF MODEL

CALCULATION OF GAS EQUILIBRIA

A. Methodology

B. Input Data

i. Fuel and Fuel/Oxidant Ratio

ii. Temperature and Pressure

iii. Concentration of Na, S, V in Fuels...

iv. Thermodynamic Database

C. Results

i. Oxygen Partial Pressure (P ) °2

ii. Sulfur Trioxide Partial Pressure (P

iii. Condensed Phase Compositions

CALCULATION OF SALT DEPOSITION RATES

A. Methodology

B. Input Data

C. Results

3

)

Page

4

5

5

6

7

7

8

8

12

12

13

13

14

16

16

16

17

17

17

18

18
3

V. CHEMICAL MIXING 18

A. Methodology 18

B. The System Co0-Na2 0-S03 20

C. The System CoO-Na2 0-V2 05 21

D. The System Cr2 03 -Na2 0-S03 21

E. The System Cr2 03 -Na2 0-V2 05 21

F. Estimates of Equilibrium Oxide Solubilities. 21

VI. CHEMICAL KINETICS 22

A. Methodology 22

B. Rate of Oxide Film Formation and Dissolution 23

VII . CHEMICAL CORROSION MODEL ....... 24

A. Preliminary Tests of Model 24

B. Discussion and Future Plans 24

VIII . ACKNOWLEDGEMENTS . 24

IX. REFERENCES 26

X. TABLES 28

XI . ILLUSTRATIONS 33

XII. APPENDICES 43

A. Calculated Gas/Condensed Phase Equilibria. ... 44

B. Calculated Salt Deposition Rates 72
4

Abstract

An integrated equilibrium kinetic model is described for treating the chemical

solution component of corrosion of (Co , Cr) -based superalloys by the (Na, S,

V) -molten salts originating from impurities present in hydrocarbon fuels. Gas

phase chemistry and gas phase/condensed phase precipitate interactions are

modeled using the NASA-Lewis multicomponent free energy minimization program

(CEC) . Salt deposition rates are calculated with the aid of a chemical frozen

boundary layer (CFBL) program. Solubilities of superalloy components (Co and

Cr) are modeled from phase equilibrium data, and rate of solution is described

by assuming a very thin steady state oxide film, with formation and

dissolution occurring according to a parabolic rate law. A range of steady

state corrosion rates can be predicted using this approach which are in

general agreement with the range of reported test rig results. Further model

development would benefit from additional experimental phase equilibrium data

on the system Na2 0-Co0-Cr2 03 -S03 -V2 05

.
.'
5

I . BACKGROUND

A. The Problem of Hot Corrosion

The phenomenon of hot corrosion has received much attention over the past

several decades; the state of our knowledge with regard to metals has been

summarized in ref. [1], Much of the most recent interest has centered on hot

corrosion of superalloys, in particular, corrosion of superalloys or

superalloy with coatings based on Ni, Co, Cr, Al, and Y. In most boiler and

gas turbine applications, hot corrosion of these and other materials is due to

the chemical action of fuel impurities such as Na, S and V. When these

impurities condense out as salts, mass transport of superalloy components

occurs which leads to degradation and removal of material from the superalloy

surface, and provides a mechanism for oxidative attack on the alloy

constituents. While hot corrosion is essentially a chemically driven process,

quantitative chemical models describing this process have not been developed.

Two thermal regimes pertaining to hot corrosion have been distinguished by

corrosion engineers and materials scientists working in the area of

combustion [2]

Low temperature hot corrosion is apparently limited to

650-750 °C. This form of corrosion is characterized by deep smooth pits with

sharp boundaries [ref. 3]the pits are filled with oxides of Al and Cr.

Nickel and cobalt are strongly depleted in the oxide relative to the metal.

Typically a thin layer of sulfide occurs intermittently along the oxide/metal

interface

High temperature hot corrosion (alternatively referred to as Type 1 corrosion

in ref. [2]) occurs near 900 °C (1600 °F) and is characterized by a thick
6

porous oxide scale, often containing detached metal particles. The

metal/oxide interface is highly irregular and deep penetration of the oxide

into the metal occurs. A layer of sulfides may occur near the base of the

oxide

B . Previous Models

Generalized models have been suggested for the simple oxidation of metals,

perhaps the most notable being the diffusional model of Wagner [4]

which has

been supported by the observation of parabolic rate laws for several systems

involving pure metals. Hot corrosion models must necessarily consider

additional factors relating to the complex multicomponent chemistry and the

gradients prevailing at the interfaces between metal, scale, molten salt and

gas. Some of the necessary considerations are summarized in ref. [5]. One

type of general hot corrosion model is represented by the fluxing models of

Goebel and Pettit [6], Rapp and Goto [7] and others. In these models, oxide

scale is dissolved by the salt, transported and reprecipitated at another site

(typically the salt/gas interface). An alternative model proposed by

Hancock [8] involves scale cracking and salt penetration of the metal.

The effects of certain variables known to influence corrosion rates, such as thermal cycling, are difficult to model. By contrast, the equilibrium

solution chemistry can be modeled, if basic thermodynamic or phase equilibrium

data are available. As an indication of the promise this approach holds,

Jones [9] has outlined a qualitative model for low temperature hot corrosion

S03 which relates to the effect of P on the removal of cobalt in the form of
7 molten cobalt/sodium mixed salts. In addition to P and the activity of

bU3 Na2 S04 , the activity of V2 05 has a well known effect on corrosion rates. This

has been treated by the statistical model of Rathnamma and Bonnell [10].

C . Goals of the Present Study

Given the complexity of available hot corrosion data, it is not surprising

that comprehensive chemical models have not been developed. The present study

attempts to isolate and estimate the chemical solution component of the

corrosion of Co, Cr based alloys by Na, S, V - containing fuels. This will

allow an assessment of the importance of the chemical solution contribution to

the over-all corrosion rate.

II. OUTLINE OF MODEL

The model presented here is concerned with the mass transport of the Cr and Co

components of the superalloy. A representative commercial superalloy [ref.

11] contains (wt.%): 22% Cr, 71.5% Co, 6% Al and 0.5% Y. Cobalt and chromium

are the dominant constituents and effective removal of these components

(either mechanically or chemically) must occur for corrosion to be extensive.

The Cr component is known to improve corrosion resistance by forming a protective scale . Although present in minor amounts ,* the Al and Y are also

very important; however the manner in which these components improve the

corrosion resistance of the superalloy is not fully understood. One

suggestion [ref. 12] is that Y and Al serve to make the protective oxide film

finer grained (hence less porous) and more adherent. Although the model

discussed here is currently limited to consideration of the chemistry of
8

Co and Cr, it should nonetheless be applicable to the observed corrosion of

superalloys

The present model considers the effects of Na, S and V fuel impurities on

corrosion. The essential features of the model treated here are given in

Fig. 1, and will be discussed in the following sections of this report.

Briefly, the model consists of the following segments:

1. calculation of combustion and wall equilibria

2. calculation of salt deposition rates

3. calculation of salt phase equilibria and CoO, Cr2 03 solubilities

4. modeling of CoO, Cr2 03 film formation and solution rates

5. estimation of corrosion rates

The model is compared with burner test rig data to give an indication of the

utility of the present approach, along with suggestions for follow-up.

III. CALCULATION OF GAS EQUILIBRIA

A. Methodology

As indicated in Fig. 1, the initial requirement for modeling is knowledge of

the gas phase chemistry. It is generally possible to calculate the

equilibrium species composition of the combustion gases, including the effect

of the fuel impurities, if adequate thermodynamic data are available for all

significant species. Where precipitation occurs, it is necessary to model the

solution process in order to obtain activity data. The most general method

currently available for solving the multicomponent equilibrium problem depends

on minimizing the Gibbs Energy (G) for the entire system of known possible
9

species. For systems where many possible species exist, typical of corrosion

systems, a variety of computer codes exist which will minimize the Gibbs

energy (G) of a gas mixture, possibly in contact with a collection of pure

independent phases. Only recently [13,14] have techniques been developed for

handling condensed solutions with variable stoichiometry. The basic method

consists of solving a set of simultaneous equations for the free energy of the

system, subject to the constraint of mass balance. The general solution

techniques used do not a priori restrict the computation to non-negative

amounts for individual species or phases. Thus, the problem must be solved

iteratively, eliminating phases with negative amounts. Once convergence of

the mass balance at minimum G is obtained, it is then necessary to iterate by

selecting alternate phase sets for possible improvement of the free energy

minimum, followed each time by iteratively reconverging the mass balance. The

process is continued until no alternative phase -set obeying the phase rule can

further lower the system free energy.

For the present report, gas/condensed phase equilibrium calculations were

completed using a modified version of the NASA-Lewis Research Center

multicomponent equilibrium program which is referred to here as the CEC

program [15]. The modifications permit the program to properly handle

multiple solutions (liquids e.g.) with non-unity component activities. This

is particularly important as most of the species expected to be important in

hot corrosion are present as trace species in solution, and with the exception

of solids, are unlikely to precipitate as pure phases. Although the modified

CEC code treats only ideal solutions, Hastie and Bonnell [16] have shown that

an ideal solution model can correctly model solutions considered highly
10

non- ideal when the proper species are included. Although this is yet to be

shown true for the CEC database, assuming ideal solution behavior with regard

to multicomponent species is an appropriate first step.

Although the modified CEC program is not generally available, and details of

the implementation permitting multiple condensed phase mixtures are not

available, the general procedure is as described above, and hand checks on a sample run indicate that the various species in solution have the proper

thermodynamic equilibrium constant relationships. The program has also been

extensively tested at NASA-Lewis. In particular, a number of stability

improvements were made particularly for David Taylor Naval Ship R&D Center to

permit the program to successfully converge with input specifying one or more

atoms of species to be present in parts per million or less concentration.

The modified program uses a similar input structure to that of CEC, using an

extensive database of thermodynamic species. The program still selects needed

data from that database automatically, relieving the user of the database

preparation in simpler cases. The extra mixture(s) beyond the gas phase are

specified by including groups of species names, in the familiar INSERT/OMIT

format, following an identifier record (eg. SOLN 2) entered right after the

REACTANTS records. Although this database formalism, and the method of

denoting solution species is relatively much easier for the occasional user,

there is a potential problem of some magnitude. The database for CEC

represents pure phases, each defined by a polynomial for the Cp function in

the temperature region of validity, and heat and entropy terms (see Has tie and

Bonnell, [16] for the form of these entries) from which the species Gibbs
11

energy can be calculated. For a problem where only pure phases are expected,

the fact that the database was designed to permit CEC to select the most

stable phase at the calculation temperature is desirable. However, in the

case of solutions, the modified CEC program continues to substitute the most

stable phase, regardless of the fact that it is not appropriate to use; for

example, functions for the solid form of a species are used to represent its

Gibbs energy in a liquid solution. This problem occurs whenever the liquidus

temperature drops below the melting point of constituent species.

Substitution of the solid thermodynamic functions progressively overstabilizes the solution by the AG(T) of melting. This problem is not easily

remedied, as the data base entries were not originally fit expecting

extrapolation beyond the stability regions. Rather, the intent was best

representation of the pure phase stability. This problem is general for

database -driven equilibrium codes, and is not unique to the modified CEC code.

The code should assume extrapolatable functions, and use the most stable phase

matching the state (gas, liquid, solid) of the mixture. Since the majority of

calculations for this work, were at temperatures near or above the melting

point of all solution species, the calculated equilibria should be close to

the true values. In any case, since the effect is to accentuate the stability

of the liquid solution, any error in a corrosion estimate based on solution

solubilities tends to be conservative.

Another difficulty is that when CEC determines that a solution phase is not

stable for a chosen temperature, the solution is removed permanently. The

code does not further consider it for lower temperature problems. Since CEC

convergence is generally much more reliable working from higher temperatures
12

to lower, this is a significant problem. It makes impossible the simultaneous

calculation of the combustion composition and the downstream (wall) equilibria

for simple entry to Chemical Frozen Boundary Layer [CFBL] program described in

Section IV.

B . Input Data

i. Fuel and Fuel/Oxidant Ratio

Possible fuel stoichiometries range from CH^ to CH^ q. For turbine

applications, a value of CH. 0 is typical; for most boiler applications a 1.0

value of CH^

q

may be typical. For purposes of carrying out the model

calculations, we have used a value of CH^ g; however the effect of varying

fuel composition between CH1 Q and CH0 A on composition of salts would

l.o L .

probably be negligible.

Possible fuel oxidant ratios (fuel: air, by volume) range from 1:10 to 1:100.

In practice, typical ratios are near 1:30 for boiler operation and 1:50 for

turbines. For the present calculations the main effect of varying the

fuel/air ratio would be on P , and on the adiabatic flame temperature.

°2

However, for the range of P considered here (see below), the effect of such

°2

variations on salt chemistry would probably be insignificant. For purposes of

modeling we have used a fuel/oxidant ratio of 1:30; this is equivalent to a

fuel- to -oxidant weight ratio of 0.04538, based on a fuel density of 1.38

g/cm3

, typical of kerosene- type turbine fuels. The oxidant used in the

calculations corresponds to clean air, with one wt. % water vapor present.
13

ii. Temperature and Pressure

While flame temperatures may reach 2600 °C during combustion, depending upon

heat transfer, fuel/oxidant , preheat, etc., the temperatures of the downstream

components subject to hot corrosion range from 600 to 1000 °C. We have

selected two temperatures for model calculations: 977 K (1300 °F) and 1177 K

(1650 °F) . These temperatures approximate the thermal regimes of low

temperature and high temperature hot corrosion (~700 and ~900 °C,

respectively)

Pressures in operating combustion systems vary widely depending on conditions

of mass flow and the system design, but typically turbines operate at

pressures above 1 atm. To study the effect of pressure on salt compositions

we have completed model calculations at 1, 5, 7, 10, and 15 atm total

pressure.

iii. Concentration of Na, S, V in Fuels

Impurity concentrations currently of interest to the Navy are summarized in

Table 1, corresponding to "base" fuel, fuel "GT10" , and fuel "GT12" . To

provide a range of impurity concentrations which encompass the fuels in

Table 1, we have completed model calculations using the matrix of impurity

concentrations in Table 2. Thus sodium contents range from 0.1 ppm (wt.) to

10 ppm; sulfur from 0.01 to 1.0 wt% , and vanadium from 0.1 to 10 ppm (wt)

The matrix of fuels represented by Table 2 leads to 27 different impurity

compositions. For purposes of ease in referring to these compositions we

shall use a nomenclature in which the values of (Na, S, V) respectively are

indicated according to the row of Table 2 in which they fall. Thus,
14

composition (111) represents 0.1 ppm Na, 0.01 wt% and 0.1 ppm V; composition

(132) represents 0.1 ppm Na, 1.0% S and 1.0 ppm V, etc.

iv. Thermodynamic Database

The database installed at NASA-Lewis for use with the modified CEC code

consists of the latest NASA thermodynamic database (1986), with the addition

of an extensive set of metal vanadates, including solid and some liquid

vanadates for Al , Sb , Ba, Bi, Cd, Ca, Ce , Cr, Co, Cu, Hf, In, Fe , La, Li, Pb

Mg, Mn, Mo, Nd, Ni, K, Ag, Na, Sr, Sn, Sn, Ti, W, Y, Zn, and Zr , based on an

extensive literature search and considerable estimation by workers at Aerodyne

under contract to DTNSR&DC , Annapolis. For the model runs reported here,

Table 3 gives the species considered for the compositions modeled. The phase

notation for all species is given in parenthesis except for the gas phase

species

The most conspicuous missing species in this data base pertinent to vanadium

transport is a gas species of V2 05 stoichiometry. A generaL literature survey

has been made by JANAF [17], but their critical assessment of the gas phase

data has not provided a clear cut vaporization mechanism. It is likely that

the vaporization process is incongruent, with a variety of gas species.

Although JANAF [17] calculates a "decomposition temperature" of 1963 K at P

U2 ~ 1 atm for the equilibrium,

V2 05 (i) = V2 04 (i) + 1/2 02 ,

one or more vanadium oxide species are also major gas species. The literature

is quite uncertain regarding the nature of these species, owing to a scarcity
15

molecular specific (ie. mass spectrometric) studies. It is clear that this

system is overdue for careful study, including experiments where the oxygen

partial pressure can be controlled to permit measurements in well defined V-0

phase regions. The database for CEC supplied to NBS contained the gas species

VO and V02 , but had no entries for what is considered the majority gas

species, V4 O 10 (dimeric V2 05 ). Part of the problem is that there are /

essentially two groups of measurements, represented by the data of Polyakov

[18] at high temperature limit, and the data of Semenov, et al [19]. The mass

spectrometric results of Farber, et al [20] are more in accord with the

Semenov [19] data, but their results suggest rapid conversion to a lower oxide

(probably V2 03 (s)) with V4 08 becoming quite important. Fig. 2 shows the

relative partial pressures of the various experimental data. CEC calculations

performed with the non- solution version using the coefficients of Table 4

indicate that the Polyakov [18] data will cause V4 O 10 to become the dominant

vanadium gas carrier. On the other hand, the Semenov et al [Ref. 19] and

Farber et al [20] data indicate that the pressures of V02 and V4 O 10 are

comparable in the temperature regime of interest. For the purposes of this

project, it was decided that ignoring V4 O 10 would be as reasonable as including a possibly erroneous value. It is clear that more experimental on

the V-0 system is warrented. In particular, a mass spectrometric study where

the partial pressure of 02 can be controlled is necessary to ascertain the

importance of gas species such as V4 08

. In any case, an early test of the

effect of adding V4 O 10 to the data base is highly recommended, particularly

before the vanadate database is used extensively.
16

C . Results

Results of CEC equilibrium calculations for fuels with impurity levels of

Table 2 under the conditions outlined above are summarized in tabular form in

Appendix A. For corrosion modeling important variables are P , P and mole

02 S03 fractions of the components Na2 S04 , V2 05 and Na2 V2 06 in the molten salt phase.

i. Oxygen Partial Pressure (P ) °2

As examination of the data in Appendix A shows, oxygen partial pressure does

not vary significantly under the conditions of the calculations and falls in

-2

the range 6.3 to 6.7 x 10 atm., as would be expected from the large excess

of 02 in the combustion process. P02 is not affected appreciably by

increasing the total pressure from 1 to 15 atm.

ii. Sulfur Trioxide Partial Pressure (P„^ v SO

The equilibrium partial pressures of sulfur dioxide,

oxygen are related by the reaction:

3

)

sulfur trioxide and

S02 (g) + 1/2 02 (g) - S03 (g)

Thus, it is sufficient to specify either P or P along with P to define

the sulfur activity in the system. Increasing the total pressure increases

the ratio of P /P i increasing the temperature has the opposite effect.

Increasing the total pressure from 1 to 10 atm. increases the value of P by

bU3 about threefold at 1172 K and by one-and one-half to two times 977 K. As

would be expected, values of P vary widely with sulfur content of the fuel,

SO3

-7 -4

and range from about 3 x 10 atm for fuel with 0.01 wt% S to about 1.5 X 10

atm for fuel with 1 wt% S.
17

iii. Condensed Phase Compositions

The data for the liquid phase in Appendix A have been recalculated to (mole

basis) :

100% — Na2 S04 + Na2 V2 06 + V2 0g . A plot of the recalculated data is shown in Fig. 3, where it can be seen that

essentially the complete range of possible molar ratios is encompassed with

regard to these three components. The groupings that occur in Fig. 3 are

related to the necessarily limited distribution of fuel impurity ratios

considered in Table 2. The labeling in Fig. 3 allows the groupings to be

related to Table 2, according to the labeling convention defined above in

section III. B. iii. As Fig. 3 contains all the data from Appendix A, the

effect of T and P are not clearly delineated. For this reason, Fig. 4 has

been included which shows only data for composition (111); it is clear that

increasing pressure increases the ratio:

Na2 S0A Na2 S0A + V2 05 + Na2 V2 06 This effect is greatest in increasing from one to two atm. pressure.

Increasing the temperature has the opposite effect.

IV. CALCULATION OF SALT DEPOSITION RATES

A. Methodology

Gokoglu et al [21] have developed a chemical frozen boundary layer (CFBL) code

for calculation of salt deposition rates on the walls of combustion systems.

This code has built-in constants for the properties of the system where

combustion is complete and dominated by the reaction

CH2 0 + 3/2 02 - C02 + H2 0
18

The alkali/sulfur species considered in the gas phase (Na system) are: (1)

NaOH, (2) Na, (3) Na2 S04 , (4) S02 , (5) S03 , (6) NaCl, (7) H2 S . Work by

Rathnamma and Nagarajan [22] supports the contention that the deposition rates

for other salts (e.g. Na2 V2 06 , V2 05 ) parallel very closely their relative

quantities from the equilibrium calculations. Thus, for the purposes of this

work, vanadium salt deposition rates were presumed to be in proportion

(relative to the calculated Na2 S04 deposition rates) according to their

equilibrium concentration in the calculated solution. This is a reasonable

working assumption, as the resulting error is less than that due to other

modeling assumptions relating to the physical behavior of the wall deposit.

Gokoglu and Santoro [23] have recently reported experimental results in

excellent agreement with CFBL calculations.

The version of the CFBL code implemented was nearly identical to the

version reported by Gokoglu et al [Ref. 21]. In installing the code on the

NBS CYBER 855 system, a few instances of attempts to reference undefined

variables were encountered. Subsequent examination of the code indicated that

zero entries were correct, and thus the code had been performing correctly on

its development system, where a reference to undefined storage returns an

appropriate zero. The authors were contacted to confirm this. For

convenience, and for general use, the corrected version was assembled for use

on 8088/8086/80286/80386-based MS-DOS microcomputer systems with floating

point coprocessors.
19

B . Input Data

The CFBL code requires certain input parameters specifying the area of the

deposition surface, size of the gas jet, mass flow, etc. These have been

chosen to correspond as closely as possible to burner test rigs for which

deposition rate data are available. CFBL input parameters are listed in

Appendix B. ,

C . Results

Results of a series of CFBL calculations for nine compositions from Table 2

are given in Appendix B. The compositions chosen reflect the impurity

compositions with the highest sulfur content (1.0 wt. %)

Phase compositions

of the deposited salts are shown in Table 5, along with total deposition

rates. It ‘is evident that calculated salt deposition rates vary dramatically,

depending upon salt composition.

V. CHEMICAL MIXING

A. Methodology

For many salt systems a simple regular solution model provides adequate

description of the mixing properties [24]

For a ternary system minimum input

would be thermodynamic properties of the end members and phase equilibrium

information on the binary invariant points. As noted, we are interested, for

purposes of this report, in solubilities of CoO and Cr2 03 in mixtures of

Na2 S04 -V2 05 -Na2 V06 salts. Unfortunately there are not sufficient phase

equilibrium data on the limiting binary systems to develop a realistic regular

solution model - therefore we have had to assume that with regard to mixtures

of CoO, Cr2 03 , Na2 S04 , Na2 V2 06 and V2 05 , the heats of mixing are zero. This
20

same assumption has already been noted concerning the CEC calculation of

gas/salt equilibria, and may provide a reasonable approximation, since if the

proper mixing species are chosen, the enthalpies of reaction will already be

accounted for to a large degree in the thermodynamic properties of the

components being mixed.

It is important to note that under the range of T, P , and P considered

02 b03 here, CoO and Cr2 03 will be stable relative to their sulfates [25, 26], and

therefore the superalloy chemical solution problem may be treated in two

stages: (1) formation of an oxide film, and (2) chemical solution of the

oxide film in the salt phase. The solubility of CoO and Cr2 03 in sodium

sulfate and sodium vanadate melts is thus of central importance. Four ternary

systems are of interest: Co0-Na2 0-S03 , Co0-Na2 0-V2 05 , Cr2 03 -Na2 0-S03 , and

^ r2 O3 -Na2 0-V2 05 .

B . System CoQ-Na2 0-S03 Deanhardt and Stern [27] have determined the solubility of CoO in molten

Na2 S0A at 1200 K (727 °C) as indicated in Fig. 5. Solubility varies markedly

with ANa2 0 and reaches a minimum of about 100 ppm at about P =10 ^

, near

the minimum P encountered in our modeling calculations. At the other

j u

-4

extreme near P = 10 atm, solubility of CoO would be close to 10 wt.%,

S03 using the extrapolated portion of the curve in Fig. 5. However the data in

Fig. 5 apply to P =0.2 atm., somewhat higher than that prevailing under the

°2

modeling conditions used here.
21

C

System CoO-Na2 0-V2 05 No experimental data are available for the solubility of CoO in sodium

vanadate, based on a comprehensive literature search completed in late 1986.

D

System Cr2 03 -Na2 0-S03 Zhang [28] has published data on the solubility of Cr2 03 in fused Na2 S04 at

1200 K at various oxygen pressures. An extrapolated curve corresponding to

7 x 10' 2 atm. , the P prevailing under the conditions of the model

U2 calculations, is given in Fig. 6. A marked variation in Cr2 03 solubility as a function of P , with a pronounced minimum, is evident in Fig. 6. The

D u

-2

minimum is about 100 ppm at a P of about 10 atm. , a pressure well above - b03 the conditions prevailing during our model calculations. The implication of

Fig. 6 is that solubility of Cr2 03 in Na2 S04 is extensive under the range of

SO,

prevailing during the model calculations

E . The System Cr2 03 -Na2 0-V2 05 Of the four ternary phase diagrams needed for oxide solubility, this is the

only one for which direct data [29] are available. The 700 and 900 °C

isotherms of the Cr2 03 saturation surface shown in Fig. 7 apply to highly

oxidizing conditions.

F. Estimates of Equilibrium Oxide Solubilities

From Fig. 7, it is apparent that over the range of V2 05 /Na2 V2 06 ratios

encountered in Appendix A, oxide solubilities do not vary appreciably. Thus

to a first approximation at 700 °C, the sodium vanadate melt dissolves about

45 mol% Cr2 03 and at 900 °C, it dissolves about 55 mol% Cr2 03

. If we assume
22

based on Fig. 6, that the same holds true for the sulfate melts, then as a very approximate estimate, molten salts in the system V2 05 -Na2 V2 06 -Na2 S04 dissolve about 45 to 55 mole % Cr2 03 at equilibrium under the conditions of

the model calculations; for the initial stages of model development, 50 mole%

will be used a test value. We do not have sufficient data to make an estimate

of CoO solubility under the conditions of the model calculations, but this may

not be a serious handicap in the early stages of model development, as Cr2 03 dissolution is probably a major limiting factor in superalloy attack.

VI. CHEMICAL KINETICS

A. Methodology

Given that Co,Cr oxides are stable relative to sulfates under our model

conditions, formation of an oxide film is assumed to be the first step in

superalloy reaction:

2 Cr (alloy) + 3/2 02 (g) + Cr2 03 (c)

Co(alloy) + 1/2 02 (g) CoO(c)

It is assumed that the salt layer is thin, mobile and gas permeable so that

-2

the P is everywhere that in the gas, i.e., at about 7x10 atm. The

°2

formation -of CoO and Cr2 03 layers is than assumed to occur according to a simple parabolic rate law:

(M/A) 2 = kt,

where M is mass, A is area, t is time and k is the parabolic rate constant.

It is further assumed that solution of the oxide in the available salt is a relatively rapid process, by comparison with film growth. This seems

reasonable given the highly fluid nature of the salt melts, and the undersaturated condition of the as-precipitated salt.
23

B . Rate of Oxide Film Formation and Dissolution

Mrowec and Przybylski [30] have measured parabolic rate constants for the

oxidation of cobalt to CoO at various oxygen partial pressures and

temperatures. Under the conditions of our modeling calculations, a reasonable

value of the parabolic rate constant for Co oxidation to CoO is 10 g

2 /cm4 -s. Birks and Meir [31] give an order of magnitude estimate of the parabolic rate

constant for chromium oxidation to Cr2 03 as 10

^

g

2 /cm4 -s. Clearly formation

of Cr2 03 is the slower of the oxidation processes, providing further

justification for assuming, to a first approximation, that it is the chemical

behavior of this component which has the largest effect on superalloy

corrosion rates. Fig. 8 shows a hypothetical growth curve for Cr2 03 film on

pure Cr calculated using the above rate constant. The requirement for steady

state is that the growth rate of the film is equal to the rate of chemical

solution in the molten salt precipitate. Fig. 9 shows a plot of steady state

mass removal rate vs. film thickness for the hypothetical case of a perfectly

adherent film of Cr2 03 on chromium. It is apparent that to remove material at

a reasonable rate of a few mg/cm2 /h would require very thin oxide films of

submicron thickness

VII. CHEMICAL CORROSION MODEL

A. Preliminary Test of Model

By assuming submicron thick steady state Cr2 03 films and combining information

on rate of oxide film removal from Fig. 9 with estimates of salt deposition

rates from Table 5, it is clearly seen that, allowing for the effect of Cr

dilution in the superalloy and assuming 50 mole % solution of the oxide in the

salt phase, corrosion rates in the range 0.1 to 50 mg/cm2 /h are readily
24

attainable. These are in reasonable agreement with the range of test-rig data

of ref. [32]

B . Discussion and future Plans

It appears that our integrated chemical corrosion model, though an oversimplification at this stage of development, has sufficient flexibility to

produce a large range of reasonable corrosion rates, based solely upon the

equilibrium solution chemistry. It therefore appears advisable to proceed in

this direction, by attempting to make the model fully quantitative. This will

require additional phase equilibrium and solubility data for the system

Na2 V2 06 -Na2 S04 -V2 05 -Co0-Cr2 03

. Also it will be necessary to modify the CFBL

program to calculate simultaneously precipitation rates of more than one salt

species.

There are a number of features observed experimentally which future modeling

efforts should address. The formation of a sulfide layer is not consistent

with the equilibrium chemistry presented here, and may require application of

the principles of local equilibrium and mass transport at the metal interface.

Also, an intergranular component seems to be prevalent in high temperature hot

corrosion. It is possible that an intergranular chemical solution approach

could be useful here as well and could be related directly to the processes of

physical removal of metal from the walls.

VIII. ACKNOWLEDGEMENTS

The authors wish to express their appreciation to Dr. Dasara Rathnamma for her

encouragement in this project. Discussion with Drs . Robert Jones and Kurt
25

Stern of NRL have been helpful and Dr. Gokoglu has offered advice on the use

of his computer code. Dr. John Hastie of NBS has offered valuable suggestions

for improvement of this report.
26

IX. REFERENCES

1. R. A. Rapp, ed. , High Temperature Corrosion, Proc . San Diego Conf.

National Assoc. Corrosion Eng., 1981, Vol. NACE-6, 650 (1983).

2. J. Stringer, p. 389-397, in R. A. Rapp ed. , National Assoc. Corros. Eng.,

Vol. NACE-6 (1983). .

3. K. T. Chiang, F.S. Pettit and G. H. Meier, p. 519-530 in R. A. Rapp, ed.

National Assoc. Corros. Eng., Vol. NACE-6 (1983).

4. C. Wagner, Z. Phys . Chem. , Vol. 21, p. 25 (1933).

5. D. A. Shores, p. 493-501 in R. A. Rapp, ed. , National Assoc. Corros.

Eng., Vol. NACE-6 (1983).

6. J. A. Goebel, F. S. Pettit and G. W. Goward, Met. Trans. Vol. 4, p. 261

(1973)

7. R. A. Rapp and K. Goto, in Proc. of the Fused Salt Sympos . , Vol II,

J. Braunstain, ed. , (Electrochem. Soc., 1979).

8. P. Hancock, in Proc. Symp. on High Temperature Metal Halide

Chemistry, D. L. Hildenbrand and D. D. Cubicciotti, eds . , (Electrochem.

Soc . , 1978) , p . 645

9. R. L. Jones, p. 513-518 in R. A. Rapp, ed. , National Assoc. Corros Eng.

Vol. NACE-6 (1983).

10. D. V. Rathnamma and D. W. Bonnell, "Contaminated Fuel Combustion and

Material Degradation Life Prediction Model," Proc. Symp. on High

Temperature Alloys for Gas Turbines and Other Applications, Part II 1986

(Reidel Pub. Co., Boston, MA, 1987).

11. R. L. Jones and C. E. Williams, J. Electrochem. Soc., Vol. 133, p. 217-

223 (1986).

12. N. Birks and G. H. Meier, Introduction to High Temperature Oxidation of

Metals, (Edward Arnold, London, 1983), p. 124.

13. F. Van Zeggeren and S. H. Storey, The Computation of Chemical Equilibria,

(Cambridge University Press, Cambridge, England, 1970).

14. G. Eriksson, Chemica Scripta 8, 1975; F. J. Zeleznik, NASA Tech. Memo.

82898 (1982).

15. S. Gordon and B. J. McBride, NASA SP-273, (U.S. Gov Printing Off.,

Washington, D.C. 1971).

16. J. W. Hastie and D. W. Bonnell, NBSIR 80-2169, Appendix E.l, (NTIS,

Springfield, VA , 1980)
17.

27

18.

19.

20 .

21 .

22 .

23.

24.

25.

26.

27.

28.

29.

30.

31.

32.

JANAF Thermochemical Tables, J. Phys . Chem. Ref. Data Vol. 4, p. 162

(1975) and subsequent revisions; M. Chase, Private Communication (1987).

A. Yu. Polyakov, J. Phys. Chem., USSR, Vol. 20, p. 1021 (1946).

G. A. Semenov, K. E. Frantseva, and E. K. Shalkova, Vestn Leningrad

Univ. , Fiz Khim. Vol. 1970, p. 82 (1970).

(1972), M. Farber, 0. M. Uy, and R. D. Srivastava, J. Chem. Phys.

Vol. 56, p. 5312, (1972).

S. A. Gokoglu, B. C. Chen, and D. E. Rosner, NASA Contract Report 168329

(1984).

D. V. Rathnamma and R. Nagarajan, "High Temperature Hot Corrosion by Fuel

Additives", to be presented at the 10th Inti. Congress Metallic

Corrosion, Madras, India, Nov 7-11, 1987.

S. A. Gokoglu and G. J. Santoro, in Proc. CRM Conf. on High Temperature

Alloys for Gas Turbines and Other Applications, ed. W. Betz, et al,

(Reidel Pub. Co., Boston, 1986).

C. W. Bale and A. D. Pelton, CALPHAD, Vol. 6, p. 255-278 (1982)

Y. S. Zhang, J. Electrochem Soc., Vol. 133, p. 655-657 (1986).

A. K. Misra, B. P. Whittle and W. L. Worrell, J. Electrochem. Soc.,

Vol. 129, p. 1840-1845 (1982).

M. L. Deanhardt and K. H. Stern, J. Electrochem. Soc., Vol. 128, p. 2577-

2582 (1981).

Y. S. Zhang, J. Electrochem. Soc., Vol. 133, p. 655 (Fig. 1) (1986).

R. C. Kerby and J. R. Wilson, Can. J. Chem. Vol. 51, p. 1032 (1973).

S. Mrowec and K. Przybyski, Oxid. Metals, Vol. 11, p. 365 (1977).

N. Birks and H. Meier, Introduction to High Temperature Oxidation of

Metals, London, Edward Arnold, p. 54 (1983).

H. W. Schwab and F. R. Gessner, Jr. , Reduction of Oil-ash Corrosion by

Use of Additives in Residual Fuels, Annapolis, David Taylor Naval Ship

Res. and Devel. Center, Report No. 070034C, p. 3 (1957).
X. TABLES

28

-

-
29

Table 1. Impurity Concentration in Navy Test Fuels

Fuel (Composition) Na (ppm. wt) S fwt%) V ( DDm .

•

Base Fuel (CH^ q) 1.0 0.07 0.5

GT 10 (CH

1 g

) 1.0 1.0 0.5

GT 12 (CH 18 ) 2.0 2.0 2.0

Table 2. Matrix of Fuel Impurity Concentrations Used in

Concentrations Used in Modeling

Na (pt>m. wt .

)

S (wt. %) V (-D-pm. wt . )

(1) 0.1 0.01 0.1

(2) 1.0 0.1 1.0

(3) 10.0 1.0 10.0
TABLE

3.

Species

Considered

by

CEC

30

X

X X X CO v_x o o OO <t 'w' cO o CO CM X p^ rH rH O < CO CO CM O X—V O o X X X o 00 CO O CM O rH CM X

o <t in co VO 00 X CO rH 00 X X O CO > > \_/ CM <r X X X x X x o CM CO CM o CM CO X X O CM CM CM x CM vO CM x X O CM CM CM CO i 1 vO 1 x O CM X CM CO < <3 O X 00 CM < < <3 <3 < < o X x X X X X X H M X l-l X X X X X X X X CO CO > X X X X X X CO X X >

rH m Os o On o <t o 00 p- o o 00 p- in CO o r>» o vO 00 p» Pv co CO vO 00 vo vO oo 00 vO 00 00 00 p« P" P*. p^ p^ r^» p- p* p< r-* VO 00 p^ VO VO p- p- CO p*. p» \ \ \ \ \ 04 CO \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ N uo Os CM m CM H in rH o CM ON VO VO CO CM CM VO Os CP CM o o4 CM CO vO 04 CP < 04 04 H X r—( rH rH rH rH H rH •5 H «: Q < <3 p X P X OQ P X X X a* *-> p P P P P *"3 P P •“3 cu CO P P CO .p CO CO

c

"V /'~V r-i CO co CM CO ro w

X o 00 CM /-N v— <3 o 00 /^S x rH H X X X CO 'w' CO CM o hJ CM X o X CM —

O CM o rH CM 00 ' ' O X 00 in 00 CO CM m o 00 to X CJ o 00 > > m

CM CO X CM X CO O X x X CJ X O O CO O o CM CM X CJ CM CM CM CO CM vO CM O X X X CO CM X CM CO 1 vO 1 O X CM X O CM <3 <3 CO O X < < < <3 'w' < < O CM

CJ CJ o X CJ x CJ CJ X CJ X X X X X X X X X O 00 > CJ > X X X X 00 X X > >

CM o vO VO O vO o o rH OS CO o p^ p^ o r—

rH co o CO VO VO 00 p^ p* co co CO P" 00 vO P» 00 00 vO oo 00 00 00 VO VO 00 p VO VO VO p' VO VO p- 00 P^ vO VO VO p- p. 00 p* p>. p- \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ CM VO VO CM o4 ON <t CM vO vO vO CM CM CM CM VO vO VO o CM CO CO VO 04 ov < o4 04 04 rH rH X rH rH rH H rH rH rH < Q < < <

p X P P X co P X CL) X P X X •"3 •"3 •“5 P P Oh P p p X oQ X OQ OQ £Q

rH X CO ' X XN /^v v ' ' x p* x~s p» CO CO X X 00 O CO X X O VO / V o VH O o CM CO ^ ' o CO vO CM CO 00 m ^—i CM O o4 O X X O CO CO CO > in CM CM X X X X X X X O o O CM O CM X CO X CM CM CM CM > CM O X X X 00 CM CM CM i VO 00 X CM X O CM < < CM O 00 CM < < < < < < < O CM

CJ CJ CJ CJ CJ CJ CJ M CJ CJ CJ X X X X X X X X o co CO X X X X X X X X X > >

p^ >3° o VO 'tf rH o <f CM p. CO ON o <} 'd- CO p^ oo p^ vO VO 00 00 00 co CO CO vO 00 p- p'. 00 00 vO 00 00 00 m p* vO p. vO vO VO p^ p^ p- p^ VO VO vO p«. p- OO p^ p^ p» \ 04 \ \ \ \ 04 \ \ WWWWWWO\ \ \ \ \ \ \ CM CM CM o4 m CO m rH CM co VO co CM ov Ov co o co vO \ CO Os co CO vO co vO <3 04 04 04 rH X rH rH X X r-H *—

rH VO Q < < <

OQ CQ X ^0 OQ X X 0H T> *-> P) •p *—> •n P) p) P3 3 •p •p P P P OQ OQ CQ

<rs X M w

CM /T~S /^N v-' VO p- O X rN 00 <3 CM O X X rH CM X /N VH O CM '—

CM uo CO 00 X CM X X V./ X CM o CO 00 x-v > X co CO CM X X X X X CM o X O X CM O CM o O CM CM CM X CM 'w' O X X O CM CM CM 1 m p^ rH X CM O CM < <3 X X CM O CM <3 < < <3 <3 's-/ <3 O CM X X X X X X X X X X X X X X X X X X X O 00 00 > X X X X X X > X > >

oo ov ov in r—CO P^ CTv OV <t CO in p- CO p» rH in CO OV CM CO CO CO 00 CO co CO CO p^ VO VO vO vO oo vO 00 vO vO 00 00 vo vo p- vo VO vo VO P'- VO vo p' P- VO vO VO p^ p^ p^ p* p^ p* \ \ \ \ \ \ \ \ \ WWWVO vo \ \ \ \ \ \ \ \ \ \ \ CO VO VO Os CO o CO 04 CM CM 04 co CM CO vo CM WVO VO Ov CM CO VO vo vo CO vO VO Q4 rH X rH rH X rH rH CO CO rH %% <3 p p P P p <3 p CQ CQ X P P P p P p p P P P p P P p p P P OQ 0Q CQ

/Pv > CO PH ' ^ co ON /H /H vo /v

X X X /—

X X rH o CO CM X O X O O CM CO /H v—

'—

o CM /TV o o <f o vo CM CM uo rH o o CO X o CO CO C\ > CO co CM CO CO X X co X o X X X X CO co X CM o 'H o CM CM CM CO CM o

04 X X O CM CM X co co 'd- vo 1 X CM CM X CM <3 <3 X CM O CM <3 < < <3 <3 'w' <3 o CM < X X X X X X X X X X o X X X X X X X O X CO > X X X X X X > X > >

VO o o rH P^ o O 00 rH <± o P' p» p^ UO CM CM P^ p^ P^ co rH CM o 00 00 00 co CO co CO VO 00 OO VO VO 00 00 00 vO VO 00 00 P' p^ p^ p^ VO VO VO P^ P' 00 VO p- VO p^ p- P' p^ p'- p. \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ m in CO CO in o4 rH vo CO rH CM CO OV vo CM VO VO CO VO Os CM CO VO CM VO CO VO vO Cg o4 X rH rH rH rH rH < < <

X X X P p X cQ X P p X X P p P P P P P P X P P p p p OQ CQ cQ
31

TABLE 4. Cofficients for V4 O 10

(CEC format)

Based on Semenov, et al [1970]

V4010 SB1/87V 40 10 0 0G 300.000

0 . 45894528E+02 0.0 0.0 0.0

-0 . 36143218E+06-0 . 22261447E+03 0 . 45894528E+02 0.0

3.0 -0 . 36143218E+06-0 . 22261447E+03

5000.000

0.0

0.0

12

34

Based on Polyakov [1946]

V4010 PB1/87V 40 10 0 0G 300.000 5000.000

0 . 45894528E+02 0.0 0.0 0.0 0.0

-0 . 35802894E+06-0 . 21333830E+03 0 . 45894528E+02 0.0 0.0

3.0 -0 . 35802894E+06-0 . 21333830E+03

12

3

4

Table 5. CFBL Salt Deposition Rates

T = 1172 K P = 1 atm

Composition Liquid Mole Fractions Salt Deposition Rate

Code Na„ SO,, Na2 V2 0^ Vo Op (me/h/cm^-)

131 0.01433 0.87555 0.11011 0.1611

231 0.33446 0.6618 0.0036 0.0451

331 0.99378 0.0061 0.0000 0.3542

132 0.0005 0.20862 0.79091 8.574

232 0.15898 0.83149 0.0094 0.1804

332 0.93993 0.059908 0.0001 0.3787

133 0.0000 0.02181 0.97815 105.304

233 0.0005 0.21967 0.77982 84.1427

333 0.48135 0.51653 0.0019 0.8106
32

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XI . ILLUSTRATIONS

"

33
Figure 1. Flow chart of molten salt/superalloy corrosion model.
TEMPERATURE C

Figure 2. Partial pressures of species in the system V-0. Data

from Polyakov [18], Semenov et al. [19], and

Farber et al. [20]

Data and curves are for

2V2 05 (c) = VA O 10 (g), except "Farber V4 0 3 ", which is

presumably a decomposition process. Only the Farber

data are species specific measurements.
36

Figure 3. Calculated equilibrium molten salt compositions

produced by combustion of fuels with impurity levels

as in Table 2. Calculations completed at 977 and

1172 K and at 1 , 5, 10 and 15 atm (see Appendix A).
37

c

o

M-l u

o

COu

u*

4) o

as

TJ

<UN

cO5

oz

B.

Pressure (atm)

Figure 4. Effect of pressure and temperature on molten salt

composition produced from (111) fuel (0.1 ppm Na,

0.01 wt% S, 0.1 ppm V). A) ternary plot.

B) effect of pressure at constant temperature ( 977 K)^
Figure 5 Solubility of CoO in molten Na2 S04 as a function of

SOat 1200 K and P

Q

=0.2 atm (modified after ref [27])
39

-'°g P S03

Figure 6. Solubility^of Cr2 03 in molten Na2 S0A at 1200 K and

Pn ~ 7x10 atm. (modified after ref [28]). U2
40

Mol %

Figure 7. Solubility isotherms for Cr2 03 in sodium vanadate melts

at 700° and 900 °C (modified after ref [29]).
Scale

Thickness

(jam)

41

Figure Calculated growth curves of Cr2 03 film on Cr metal for

various parabolic rate constants.
42

Figure 9. Film thickness vs. steady state mass removal rate for

Cr2 03 film on Cr for the three different rate constants of

Fig. 8.
43

XII. APPENDICES
Appendix A

44

CEC calculations of gas/condensed phase equilibria for fuels with

various impurity levels (see Table 2)
V001SNV V-NA SYSTENS TO DEVELOP CORROSION TH 01/87

SOLN 1 BASE

SOLN 2 V205IL) V203IL) V204(L) VCL4(L) SUN 2 NA2S03IL) NA2S04(L) NAOH(L) SOLN 2 NA20(L) NA2V2C6IS) NA4V207 (S) ^6V208(S)

CASE NO. 8701 111 0.01ISLLFUR, 0.1 NA, 0.1 V PPH TI(€ = 1.384 SEC

P, ATM 1.0000 1.0000 5.0000 5.0000 7.0000 7.0000 10.000 10.000 15.000 15.000

T, DES K SOLUTION 1

1«2.0 977.0 1172.0 977.0 1172.0 977.0 1172.0 777.0 1172.0 977.0

8.8005-3 8.B006-3 8.8006-3 8.8006-3 8.8006-3 8.8006-3 8.8006-3 8.8006-3 8.8006-3 8.8006-3

CO 3.0990-9 9.536-12 1.3860-9 4.265-12 1.1710-9 3.604-12 9.798-10 3.016-12 8.000-10 2.462-12

CQ2 9.0998-2 9.0998-2 9.0898-2 9.0898-2 9.0898-2 9.0890-2 9.0898-2 9.0898-2 9.0898-2 9.0898-2

H 5.874-12 4.834-15 1.757-12 1.446-15 1.365-12 1.123-15 1.045-12 8.596-16 7.707-13 6.342-16 no 1.515-12 1.651-14 2.265-12 2.469-14 2.464-12 2.686-14 2.694-12 2.936-14 2.981-12 3.250-14

SN02 4.1197-9 1.6058-9 1.3775-8 5.3694-9 1.7729-8 6.9107-9 2.3166-8 9.0302-9 3.1400-8 1.2239-8 n«3 1.205-11 1.509-11 9.011-11 1.128-10 1.372-10 1.718-10 2.143-10 2.683-10 3.558-10 4.454-10

H02 1.1950-8 9.702-10 1.7870-8 1.4510-9 1.9440-8 1.5780-9 2.1250-8 1.7250-9 2.3520-8 1.9090-9

H2 2.6140-9 1.618-11 1.1690-9 7.235-12 9.882-10 6.114-12 8.260-10 5.116-12 6.751-10 4.177-12

H20 9.6947-2 9.6948-2 9.6947-2 9.6948-2 9.6947-2 9.6948-2 9.6947-2 9.6948-2 9.6948-2 9.6948-2

H202 4.817-10 5.487-11 1.0770-9 1.227-10 1.2750-9 1.452-10 1.5230-9 1.735-10 1.8660-9 2.125-10

H2S04 2.731-11 8.255-10 2.786-10 6.2600-9 4.485-10 9.3690-9 7.395-10 1.4250-8 1.2970-9 2.2750-8

NO 9.4443-5 1.4817-5 9.4442-5 1.4816-5 9.4442-5 1.4816-5 9.4441-5 1.4816-5 9.4441-5 1.4816-5

NQ2 1.0011-6 5.1936-7 2.2385-6 1.1613-6 2.6487-6 1.3741-6 3.1657-6 1.6423-6 J. 8772-6 2.0114-6

N03 1.255-13 2.774-14 6.274-13 1.387-13 8.784-13 1.942-13 1.255-12 2.774-13 1.882-12 4.162-13

N2 7.3699-1 7.3703-1 7.3699-1 7.3703-1 7.3699-1 7.3703-1 7.3699-1 7.3703-1 7.3699-1 7.3703-1 N20 5.5982-9 1.0091-9 1.2518-8 2.2563-9 1.4811-8 2.6697-9 1.7703-8 3.1909-9 2.1681-8 3.9081-9

NAOH 2.9560-9 1.071-11 2.3730-9 2.504-11 2.1130-9 1.228-12 1.8330-9 8.382-13 1.4970-9 5.466-13

NA2S04 4.697-11 6.046-11 3.088-10 2.5090-9 3.942-10 9.023-12 4.890-10 6.398-12 5.722-10 4.342-12

0 3.4940-9 1.966-11 1.5630-9 8.794-12 1.3210-9 7.432-12 1.1060-9 6.218-12 9.022-10 5.077-12

OH 1.5471-6 5.5772-8 1.0346-6 3.7297-8 9.5112-7 14288-8 8.6990-7 3.1363-8 7.8611-7 2.8340-8

02 6.6260-2 6.6300-2 6.6259-2 6.6299-2 6.6259-2 6.6299-2 6.6258-2 6.6299-2 6.6257-2 6.6298-2

03 1.882-12 9.957-14 4.208-12 2.226-13 4.978-12 2.634-13 5.951-12 3.148-13 7.288-12 3.856-13

SQ2 3.6779-6 2.4636-6 3.3559*6 1.6711-6 3.2611-6 1.5097-6 3.1489-6 1.3450-6 3.0065-6 1.1684-6

303 3.0907-7 1.5212-6 6.3059-7 2.3072-6 7.2305-7 2.4664-6 8.3679-7 2.6262-6 9.7849-7 2.7942-6

N, HOL NT 28.868 28.868 28.868 28.868 28.868 28.868 28.868 28.868 28.868 28.868

PHASE FRACTION 1.0000 0 SOLUTION 2

1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0

NAOH(L) 2.4494-6 4.6960-7 0.000000 0.000000 1.2256-5 3.7695-7 1.518B-5 3.6767-7 1.8607-5 3.5965-7

NA2S03(S) 0.000 0 4.920-12 0.000 0 0.000 0 0.000 0 i.943-12 0.000 0 1.647-12 0.000 0 1.369-12

NA2S03IL) 2.559-12 0.000 0 0.000 0 0.000 0 5.682-11 0.000 0 8.425-11 0.000 0 1.207-10 0.000 0

NA2S04(I) 0.000000 5.3928-1 0.000000 0.000000 0.000000 5.6338-1 0.000000 5.7070-1 0.000000 5.8101-1

NA2S04IL) 7.0718-4 0.000000 0.000000 0.000000 4.1540-2 0.000000 7.3616-2 0.000000 1.2921-1 0.000000

NA2V206IL) 9.7433-1 4.5694-1 0.000000 0.000000 9.5165-1 4.0067-1 9.2007-1 3.7833-1 8.6485-1 3.4593-1

NA4V207IS) 5.0912-5 1.1436-5 0.000000 0.000000 0.000000 9.2305-7 1.8485-4 5.8043-7 1.7387-4 3.3855-7

NA6V2Q8(S) 1.296-11 0.000 0 0.000 0 0.000 0 1.619-10 0.000 0 1.809-10 0.000 0 1.702-10 0.000 0

V203IS) 7.7880-8 5.627-11 0.000 0 0.000 0 3.0380-9 7.657-11 1.9130-9 7.600-11 1.1980-9 7.263-11

V205IL) 2.4909-2 3.7736-3 0.000000 0.000000 6.8014-3 3.3947-2 6.1176-3 5.0970-2 5.7467-3 7.3060-2

PI, MOL HT 242.25 188.72 0.0000 0.0000 239.21 184.27 235.99 182.59 230.35 180.17 PHASE FRACTION 1.2309-9 2.6697-9

PURE SPECIE PHASE FRACTIONS (IF

0.000000

ANY)

0.000000 1.2833-9 2.8171-9 1.3277-9 2.8651-9 1.4125-9 2.9356-9

NA2V12D31IL) 0.000 0 0.000 0 0.000 0 2.050-10 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0 ADDITIONAL PRODUCTS WHICH HERE CONSIDERED BUT HHQSE HOLE FRACTIONS HERE LESS THAN O.lOOOOE-11 FOR AU. ASSIGNED CUDITI

SOLUTION 1 C at CH2 CH20 CH2Q2 ac CH20H oco 014 CH

01 ac OM COS a CS2 C2 Of C2H2 C2 C2H4 C2H4Q2 C2H404 C2H5 C2H6 CH3N20C C2H5DH CH30CH3 C2N C2 C20 C3 C3H60 N-C3H7 I-C3H7 C3HB 1-C3H7QH C3Q2 C4 C4 (K4H10 I-C4H10 C4N2 (3 C6H5 C6H50 C6H6 C6H50H C7HB cs N-C8H18 I-C8H18 0-C12H9 C12H10 Id HCO HCO H2N2 H2S N (CO m m W3 H2H4 N204 N205 K3 NA NA NAH NAO m NA2C2N2 NA20 NA2Q2H2 S SH SN SO S2 S20 SB V 'M VO m

SOLUTION 2

NAflH(A) NA20(C) NA20(A) NA20IL) NA2S04IIV) NA2V206IS) NA6V208IL) V2Q3IL) V205IS) PURE SPECIE

CIGR) C7HB(L) C8H1BIL) H20(S) H20IL) H2S04IU WIS) N2H8S04IS) IMIS) NA

NACN(S) NACN(L) NAQ2(S) NA2C03I1) NA2CQ3I2) NA2CQ3IL) NA2Q2IA) NA2Q2IB) NA2SI1) NA

NA2SIL) SIS) S(U VIS) VIU NAV3D8IS) NA2V12031 IS) ffl(S> ML) VO

VQ2(S) VQ2(L)
CASE HO. 8701 211 O.OUSULFUR, 1.0 HA, 0.1 V PPH

P, ATH 1.0000

T, DEB K 1172.0 SOLUTION 1 AR 8.8005-3

CO 3.0982-9

C02 9.0898-2

H 5.874-12

HNO 1.515-12 HN02 4.1197-9 M3 1.205-11 N02 1.1950-8

H2 2.6144-9

H20 9.6947-2 H202 4.817-10

H2S04 2.726-11

NO 9.4443-5

N02 1.0011-6

N2 7.3699-1 M20 5.5982-9

NA 4.788-12 HAOH 3.7017-8

NA2S04 7.3506-9

0 3.4941-9

OH 1.5471-6 02 6.6260-2

03 1.882-12 S02 3.6710-6

S03 3.0649-7

H, HOL NT 28.868 PHASE FRACTION 1.0000 0 SOLUTION 2 HAOH(L) 3.0660-5

NA20IC) 1.934-12

HA2S03IL) 4.005-10

NA2S04(L) 1.1066-1 HA2V206(L) 8.8194-1

HA4V207IS) 7.2248-3

NA6V206(S) 2.8827-7

V2QS(S) 4.497-10

V205(L) 1.4382-4

H, «L HT 233.02

PHASE FRACTION 1.3831-9 PUE SPECIES PHASE FRACTION! (IF ANT) ADDITIONAL PRODUCTS WHICH BE CONSIDERED BUTWOSE NLE FRACTIONS BE LESS THAN 0.10000E-U FOR ALL ASSIEED (HAITI

SOLUTION 1 C CH ag CH20 4202 043 042QH 0430 044 04 CN ac cm COS CS CS2 C2 4 42 C2 C244 C2H4Q2 4404 45 46 04942043 OSM 0430043 4 C2 C2D C3 C3H60 H-C3H7 1-047 CM 1-04704 C3Q2 C4 C4 N-C4H10 I-C4H10 C4N2 (3 C6H5 0450 C6H6 C6H5Q4 C7H8 CS N-C9H8 I-C8H18 0-C12H9 C12H10 HCN HCO uco H2N2 H2S H NCO HH M2 N43 103 1044 H2D4 N205 N3 HA

HAH HAO NA2 NA2C3C NA20 HA2Q2H2 S 94 SN SO

S2 S20 S8 ' V W VO V02 SOLUTION 2 HAOH (A) NA20IA) NA20(L) NA2S03IS) NA2S04UV) HA2S044I) NA2V2D61S) NA6V2084L) V2D34L) V2 PUE SPECIES

C(SR) C7HB(L) CEH184L) K20(S) H20(L) H2S04(L) WHS) N246S04(S) NA(S) NA

NACN(S) HACN(L) NAQ2(S) HA2C03(1) HA2C03I2) NA2C03(L) HA2Q2IA) NA202(8) NA2S(1) NA

HA2SIL)

V02(S)

SIS) VQ2(S)

S4L) VQ2IL)

VIS) V(L) HAV308IS) NA2V12D3KS) NA2V1203KL) VO(S) VO
47

CASE NO. 8701 311 0.01ZSULFUR, 10 HA, 0.1 V PPH THE* 0.520 SEC

P, ATH 1.0000 1.0000 5.0000 5.0000 7.0000 7.0000 10.000 10.000 15.000 15.000

T, DEB K SOLUTION 1

1172.0 977.0 1172.0 977.0 1172.0 977.0 1172.0 977.0 1172.0 977.0

AR 0.8004-3 8.8006-3 8.8006-3 8.8006-3 8.9006-3 8.9006-3 8.8006-3 8.8006-3 8.8006-3 8.8006-3

CO 3.0980-9 9.536-12 1.3860-9 4.265-12 1.1710-9 3.604-12 9.797-10 3.015-12 8.000-10 2.462-12

C02 9.0897-2 9.0897-2 9.0897-2 9.0897-2 9.0897-2 9.0897-2 9.0897-2 9.0897-2 9.0897-2 9.0897-2

H 5.374-12 4.834-15 1.757-12 1.446-15 1.365-12 1.123-15 1.045-12 9.596-16 7.707-13 6.342-16 HC 1.515-12 1.651-14 2.265-12 2.469-14 2.464-12 2.686-14 2.694-12 2.936-14 2.981-12 3.250-14

HN02 4.1198-9 1.6059-9 1.3775-8 5.3695-9 1.7729-8 6.9107-9 2.3167-0 9.0303-9 3.1400-8 1.2240-8 W03 1.205-11 1.509-11 9.011-11 1.128-10 1.372-10 1.718-10 2.143-10 2.683-10 3.558-10 4.454-10

HQ2 1.1950-8 9.702-10 1.7870-8 1.4510-9 1.9440-8 1.5780-9 2.1250-8 1.7250-9 2.3520-8 1.9090-9 H2“ 2.6140-9 1.618-11 1.1690-9 7.234-12 9.881-10 6.114-12 8.267-10 5.116-12 6.750-10 4.177-12 H2Q 9.6944-2 9.6947-2 9.6947-2 9.6947-2 9.6947-2 9.6947-2 9.6947-2 9.6947-2 9.6947-2 9.6947-2

H2Q2 4.817-10 5.487-11 1.0770-9 1.227-10 1.2750-9 1.452-10 1.5230-9 1.735-10 1.8660-9 2.125-10

H2S04 2.584-11 7.696-10 2.602-10 5.8380-9 4.186-10 8.7350-9 6.899-10 1.3290-8 1.2100-9 2. 1210-8

NO 9.4444-5 1.4817-5 9.4443-5 1.4817-5 9.4442-5 1.4817-5 9.4442-5 1.4817-5 9.4441-5 1.4817-5

NQ2 1.0011-6 5.1937-7 2.2386-6 1.1613-6 2.6487-6 1.3741-6 3.1658-6 1.6423-6 3.8772-6 2.0114-6

N03 1.255-13 2.775-14 6.274-13 1.387-13 8.784-13 1.942-13 1.255-12 2.774-13 1.882-12 4.162-13

N2 7.3699-1 7.3703-1 7.3699-1 7.3703-1 7.3699-1 7.3704-1 7.3699-1 7.3704-1 7.3699-1 7.3704-1

N20 5.5983-9 1.0091-9 1.2518-8 2.2564-9 1.4811-8 2.6698-9 1.7703-8 3.1910-9 2.1682-8 3. 9001-9

NA 1.472-11 4.811-17 6.215-13 2.337-18 3.218-13 1.254-18 1.605-13 6.512-19 7.303-14 3.105-19 NAO 1.750-12 9.350-18 1.652-13 1.015-18 1.012-13 6.449-19 6.034-14 4.001-19 3.362-14 2.337-19

NAOH 1.1380-7 1.507-11 1.6070-8 2.446-12 1.0710-8 1.690-12 6.9780-9 1.147-12 4.3030-9 7.410-13

NA2S04 6.5870-8 1.116-10 1.3220-8 2.232-11 9.4430-9 1.594-11 6.6110-9 1.116-11 4.4080-9 7.440-12

0 3.4940-9 1.966-11 1.5630-9 8.794-12 1.3210-9 7.432-12 1.1050-9 6.218-12 9.022-10 5.077-12

OH 1.5471-6 5.5773-8 1.0346-6 3.7297-8 9.5112-7 3.4288-8 8.6998-7 3.1363-8 7.8611-7 2.8340-8

02 6.6261-2 6.6301-2 6.6260-2 6.6300-2 6.6260-2 6.6300-2 6.6259-2 6.6300-2 6.6258-2 6.6299-2

03 1.882-12 9.957-14 4.208-12 2.226-13 4.979-12 2.634-13 5.951-12 3.149-13 7.288-12 3.856-13

S02 3.4802-6 2.2968-6 3.1345-6 1.5583-6 3.0439-6 1.4075-6 2.9378-6 1.2539-6 2.8041-6 1.0893-6

S03 2.9246-7 1.4182-6 5.8899-7 2.1515-6 6.7676-7 2.2994-6 7.8069-7 n no*-*

L* “0“

9.1261-7 2.6051-6

N, HOL NT 28.868 28.868 28.868 28.868 28.868 28.868 28.868 28.868 28.868 28.868

PHASE FRACTION 1.0000 0

SOLUTION 2

1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0

NAOH(L) 9.4291-5 6.6079-7 6.6555-5 5.3648-7 6.2094-5 5.1895-7 5.7815-5 5.0291-7 5.3476-5 4.8756-7

NA20IC) 1.82B-U 0.000 0 1.822-12 0.000 0 1.133-12 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0

NA2S03(S) 0.000 0 9.082-12 0.000 0 4.062-12 0.000 0 3.433-12 0.000 0 2.872-12 0.000 0 2.345-12

NA2S03IL) 3.5890-9 0.000 0 1.6110-9 0.000 0 1.3610-9 0.000 0 t. 1390-9 0.000 0 9.301-10 0.000 0

NA2S04(I) 0.000000 9.-9548-1 0.000000 9.9549-1 0.000000 9.9549-1 0.000000 9.9549-1 0.000000 9.9549-1

NA2S04IL) 9.9169-1 0.000000 9.9504-1 0.000000 9.9517-1 0.000000 9.9526-1 0.000000 9.9532-1 0.000000

NA2V206IL) 7.6267-3 4.4959-3 4.8563-3 4.3743-3 4.7479-3 4.3084-3 4.6708-3 4.2087-3 4.6128-3 4.0460-3

NA4V207IS) 5.9058-4 2.2280-7 3.7472-5 2.8577-8 2.2777-5 1.8812-8 1.3598-5 1.2081-8 7.6593-6 7.2770-9

NA6V2D8IS) 2.2270-7 0.000 0 1.4000-9 0.000 0 5.322-10 0.000 0 1.928-10 0.000 0 6.194-11 0.000 0

V205IL) 1.3157-7 1.8752-5 8.4075-7 1.3839-4 1.3221-6 2.0395-4 2.1432-6 3.0306-4 3.7110-6 4.6497-4

H, HOL MT 142.90 142.50 142.53 142.49 142.52 142.48 142.51 142.48 142.50 142.47 PHASE FRACTION 1.4947-7 2.7243-7

PURE SPECIES PHASE FRACTIONS (IF

2.5129-7

ANY)

2.7256-7 2.5775-7 2.725B-7 2.6245-7 2.7261-7 2.6599-7 2.7266-7

ADDITIONAL PRODUCTS WHICH MERE CONSIDERED BUT MDSE HOLE FRACTIONS MERE LESS THAN Q.1000CE-U FOR ALL ASSI9ED CMITI

SOLUTION 1 C CH CH2 CH20 CH2Q2 DC

' CH20H CO CR4 CH CN DC OH COS CS CS2 C2 C2H C2C

C2H4 C2H4Q2 C2H404 C2H5 C2H6 CH3N2CH3 C2H50H CH30CH3 C34 C2 C20 C3 C3H60 N-C3H7 I-C3H7 C3HB 1-C3H7® C3Q2 C4 C4 N-C4H10 I-C4H10 C4N2 (3 C6H5 C6H50 C6H6 C6H5DH C7HB C8 N-C8H18 I-C8H18 (K12H9 C12H10 HCX ICO MO H2K2 H2S N

ICO W HQ MG N2H4 N204 N205 N3 NACN NA

NA2 NA2C2JC NA20 NA2Q2H2 S SH SN SO S2 S2

S8 V VN VO m

SOLUTION 2

NAOH(A) NA20IA) NA20IL) NA2S04IIV) NA2V2D6IS) NA6V208IL) V2U3IS) V2U3IL) V205IS) FIRE SPECIES

C(8R) C7HB(L) C8H18IL) H20IS) H20IL) H2S04IL) WIS) N2HBS04IS) NA(S) NA

NAOI(S) NACN(L) NAQ2IS) NA2CQ3I1) NA2C03I2) NA2CQ3IL) NA2Q2IA) NA2Q2IB) NA2SI1) NA

NA2S1L) SIS) SIL) VIS) VIL) NAV308IS) NA2V12031 IS) NA2V12D31IL) VO(S) VO

702 (S) VQZIS) VQ2IL)
CASE NO. 8701 112 0.011SULFUR, 0.1 NA, 1.0 V PPH T1IE = 0.

P, ATH 1.0000 1.0000 5.0000 5.0000 7.0000 7.0000

T, DEG K 1172.0 977.0 1172.0 977.0 1172.0 977.0 SOLUTION 1 AR 8.8005-3 8.8006-3 8.8006-3 8.8006-3 8.8006-3 8.8006-3

CO 3.0980-9 9.536-12 1.3860-9 4.265-12 1.1710-9 3.604-12

C02 9.0898-2 9.0898-2 9.0898-2 9.0898-2 9.0898-2 9.0898-2

H 5.874-12 4.834-15 1.757-12 1.446-15 1.365-12 1.123-15 HC 1.515-12 1.651-14 2.265-12 2.469-14 2.464-12 2.686-14

HN02 4,1197-9 1.6058-9 1.3775-8 5.3694-9 1.7729-8 6.9107-9 UC3 1.205-11 1.509-11 9.011-11 1.128-10 1.372-10 1.718-10 HQ2 1.1950-8 9.702-10 1.7870-8 1.4510-9 1.9440-8 1.5780-9

HZ " 2.6140-9 1.618-11 1.1690-9 7.235-12 9.882-10 6.114-12

H20 9.6947-2 9.6948-2 9.6947-2 9.6948-2 9.6947-2 9.6948-2

H202 4.817-10 5.487-11 1.0770-9 1.227-10 1.2750-9 1.452-10 H2S04 2.731-11 8.258-10 2.786-10 6.2640-9 4.486-10 9.3730-9

NO 9.4443-5 1.4817-5 9.4442-5 1.4817-5 9.4442-5 1.4816-5

N02 1.0011-6 5.1936-7 2.2385-6 1.1613-6 2.6487-6 1.3741-6

103 1.255-13 2.774-14 6.274-13 1.387-13 8.784-13 1.942-13

N2 7.3699-1 7.3703-1 7.3699-1 7.3703-1 7.3699-1 7.3703-1 N20 5.5982-9 1.0091-9 1.2518-8 2.2563-9 1.4811-8 2.6697-9

NAQH 2.449-10 5.172-13 1.113-10 2.259-13 9.424-11 1.805-13

NA2S04 3.224-13 1.411-13 6.791-13 2.043-13 7.839-13 2.128-13

0 3.4940-9 1.966-11 1.5630-9 8.794-12 1.3210-9 7.432-12

OH 1.5471-6 5.5772-8 1.0346-6 3.7297-8 9.5112-7 3.4288-8

02 6.6260-2 6.6300-2 6.6259-2 6.6299-2 6.6259-2 6.6299-2

03 1.882-12 9.957-14 4.208-12 2.226-13 4.979-12 2.634-13

S02 3.6779-6 2.4645-6 3.3561-6 1.6721-6 3.2615-6 1.5103-6

S03 3.0907-7 1.5217-6 6.3064-7 2.3086-6 7.2513-7 2.4673-6

fl, HQL WT 28.868 28.868 29.868 28.868 28.868 28.868

PHASE FRACTION 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0

SOLUTION 2

NAOH(L) 2.0290-7 2.2686-8 4.6102-7 4.9553-8 5.4655-7 5.7883-8 NA2S04U) 0.000000 1.2589-3 0.000000 9.1129-3 0.000000 1.3289-2

NA2S04(L) 4.8530-6 0.000000 5.1119-5 0.000000 8.2611-5 0.000000

NA2V206(L) 2.1162-1 2.2005-1 2.1700-1 2.1045-1 2.1765-1 2.0S35-1

NA2V206(L) 2.1162-1 2.2005-1 2.1700-1 2.1045-1 2.1765-1 2.0535-1

NA4V2D7IS) 7.5883-8 1.2852-8 8.0339-8 1.1730-8 8.0895-8 1.1155-8

V2031S) 2.4650-6 1.1610-8 4.8960-7 2.3270-9 3.4940-7 1.6640-9 V205(U 7.8837-1 7.7870-1 7.8295-1 7.8044-1 7.8227-1 7.8136-1

N, NOL MT 195.00 195.47 195.33 194.56 195.37 194.08 PHASE FRACTION 1.2300-8 1.2315-8 1.2300-8 1.2413-8 1.2301-8 1.2465-8

10.000 1172.0

10.000 977.0

15.000 1172.0

15.000 977.0

28.868 28.868 28.868

1.1688-6 2.7951-6

28.868

199.40 193.37 195.42 192.25

PURE SPECIES PHASE FRACTIONS (IF ANY) ADDITIONAL PRODUCTS WHICH MERE CONSIDERED BUTH4QSE HOLE FRACTIONS MERE LESS THAN 0.100006-11 FOR ALL ASSIBED OOITI

SOLUTION 1 C CH CH2 CH2D 4202 043 CH20H 0(30 44

CN 042 CMS COS CS CS2 C2 4 42

C2H4 4402 4404 CM 46 CH3N2D43 04 430043 4

C20 C3 C3H60 N-C3H7 I-C3H7 C3W 1-04704 C302 C4 N-C4H10 K4H10 C4N2 C5 CM C6H5D C6I46 C6H50H C7H8 NH3H18 I-C8H18 0-C12H9 C12H10 HOI ICO HCQ toe H2S

NCO m W42 M3 1044 W204 N205 N3 NA NAH NAG NA2 NA2C2N2 NA2D NA2Q242 S 94 91

S2 S2Q S8 V W VO 902 SOLUTION 2 NAOH(A) NA20(C) NA20IA) NA20IU NA2S4J3IS) NA2SD34U NA2SD40V) NA2V206IS) NA6V2 V2D34L) V205IS)

na

PORE SPECIES

48

C(GR) C7HBIL) C8H184L) H20(S) K20(L) H2S04(U WS) 4O€S04(S) NA(S) NACN(S) NACN(L) NAOZ(S) NA2QJ3(1) NA2C03I2) NA2DD4U NA2Q2(A) NA2D2(0) NA2S(1)

NA2S4L) VQ2(S)

SIS) VQ2(S>

S(L) VQ2(L)

VIS) V(L) NAV3O04S) NA2V12D3KS) NA2V1203KL) V0(S1

s

m
CASE *fl. 9701 212 0.Q1ZSJLRF, 1.0 NA, 1.0 V PPH Tilt = 0.702 SBC 43

P, ATH 1.0000 1.0000 5.0000 5.0000 7.0000 7.0000 10.000 10.000 15.XF0 15.000

T, Dffi K SOLI/Tia 1

1172.0 977.0 1172.0 977.0 1172.0 977.0 1172.0 977.0 11710 977.0

Afi 3.3005-3 3. 3006-3 3.3006-3 8.30C6-3 8.3006-3 3.9006-3 8.3006-3 8.8006-3 3.3006-3 3.3006-3

CO 3.099H 9.536-12 1.3360-9 4.265-12 1.1710-9 3.604-12 9.799-10 3.016-12 3.000-10 2.462-12

C02 9.0898-2 9.3899-2 9.0999-2 9.0899-2 9.0998-2 9.0898-2 9.0999-2 9.0998-2 9.0699-2 9.0699-2 H 5.374-12 *.334-15 1.757-12 1.446-15 1.365-12 1.123-15 1.045-12 3.596-16 7.707-13 5.342-16 no 1.515-12 1.651-14 2.265-12 2.469-14 2.464-12 2.636-14 2.694-12 2.936-14 1991-12 3.250-14 HE 4.1197-9 1.6056-9 1.3775-8 5.3694-9 1.7729-8 6.9107-0 2.3166-3 9.0302-9 3.1*00-9 1.2239-9 *03 1.205-11 1.509-11 9.011-11 1.129-10 1. 372-10 1.719-10 2.143-10 2.683-10 3.558-10 4.454-10 H02 1.1950-3 9.702-10 1.7870-8 1.4510-9 1.9440-8 1.5790-9 2.1250-8 1.7250-9 13520-8 1.9090-9

H2 2.6140-9 1.618-11 1.1690-9 7.235-12 9.902-10 6.114-12 8.260-10 5.116-12 6.750-10 4.177-12 H20 9.6947-2 9.6948-2 9.6947-2 9.6948-2 9.6947-2 9.6948-2 9.6947-2 9.6948-2 9.6947-2 9.6940-2

K2Q2 4.817-10 5.487-11 1.0770-9 1.227-10 1.2750-9 1.452-10 1.5230-9 1.735-10 1.8660-9 1125-10

H2S04 2.729-11 8.227-10 2. 779-10 6.2400-9 4.472-10 9.3350-9 7.372-10 1.4200-9 1.2930-9 12660-8 « 9.4443-5 1.4817-5 9.4442-5 1.4817-5 9.4442-5 1.4816-5 9.4441-5 1.4816-5 9.4441-5 1.4816-5 MB 1.0011-6 5.1936-7 2.2385-6 1.1613-6 2.6487-6 1.3741-6 3.1657-6 1.6423-6 3,8772-6 10114-6 W3 1.255-13 2.774-14 6.274-13 1.387-13 8.784-13 1.942-13 1.255-1

2.774-13 1.882-14.162-13

N2 7 7.3699-1 7.3703-1 7.3699-1 7.3703-1 7.3699-1 7.3703-1 7.3699-1 7.3703-1 7.3699-1 7.3703-1 ICO 5.5982-9 1.0091-9 1.2518-8 2.2563-9 1.4811-8 2.6697-9 1.7703-8 3.1909-9 11681-8 3.9001-9 m 2.990-12 3.457-17 3.465-13 1.695-18 1.956-13 9.138-19 1.035-13 4.773-19 4.910-14 1296-19

NACH 2.3040-8 1.002-11 8.9570-9 1.774-12 6.5080-9 1.231-12 4.5010-9 8.404-13 18930-9 5.479-13

NA2S04 2.3500-9 6.157-11 4.3870-9 1.255-11 3.7290-9 9.043-12 2.9390-9 6.406-12 11290-9 4.346-12

0 3.4940-9 1.966-11 1.5630-9 8.794-12 1.3210-9 7.432-12 1.1050-9 6.218-12 9.022-10 5.077-12 a 1.5471-6 5.5773-8 1.0346-6 3.7297-8 9.5112-7 3.4288-8 8.6999-7 3,1363-8 7.8611-7 18340-8

02 6.6260-2 6.6300-2 6.6259-2 6.6299-2 6,6259*2 6.6299-2 6.6258-2 6.6299-2 6.6257-2 6.6299-2

03 1.382-12 9.957-14 4.206-12 2.226-13 4.979-12 2.634-13 5.951-12 3.148-13 7.298-12 3.856-13

302 3.6748-6 2.4552-6 3.3473-6 1.6655-6 3.2519-6 1.5043-6 3.1394-6 1.3400-6 1.1639-6

503 3.0081-7 1.5160*6 6.2999-7 2.2996-6 7.2300-7 2.4575-6 8.3425-7 2.6165-6 9.7536-7 2.7834-6

It, ML NT 29.868 28.868 28.868 29.868 29.868 29.868 28.868 28.868 28.868

n/o

PHASE FRACTia 1.0000 0 SOLUTION 2

1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0

NAOHCL) 1.9086-5 4.7472-7 17105-5 3,8912-7 3.7746-5 3.7806-7 3.7293-5 3.6860-7 3.5952-5 3.6048-7

HA2SD3IS) 0.000 0 5.011-12 0.000 0 2.294-12 0.000 0 1.947-12 0.000 0 1.649-12 0.000 0 1.370-12

NA2SD3IL) 1.33-10 0.000 0 5.345-10 0.000 0 5.374-10 0.000 0 5.064-10 0.000 0 4.493-10 0.000 0 HA29M(I) 0.000000 5.4922-1 0.000000 5.5976-1 0.000000 5.6464-1 0.000000 5.7146-1 0.000000 5.8145-1 HA2SM(U 4.2901-2 0.000000 3.3026-1 0.000000 3,9296-1 0.000000 4.4249*1 0.000000 4.8000-1 0,000000 NA2V206CU 9.5365-1 4.4715-1 6.6773-1 4.1527-1 6.0557-1 3.9971-1 5.5618-1 3,7788-1 5.1785-1 3.4SB5-1

NA4V207CS) 3.0255-3 1.1437-5 1.6014-3 1.4272-6 1.0735-3 9.2623-7 6.7370—4 5.8267-7 3.8065-4 3,4003-7

NA6V208CS) 4.6751-8 0.000000 1.8705-8 0.000000 9.2609-9 0.000000 3.7746-9 0.000000 1.4206-9 0.000000

V203IS) 1.2550-9 5.398-11 2.326-10 7.447-11 2.038-10 7.594-11 1.918-10 7.553-11 1.921-10 7.227-11 V2050J 4.0154-4 3.6136-3 3.7194-4 2.4974-2 4.5633-4 3.5652-2 6.1337-4 5.0653-2 9.2173-4 7.2705-2

FI, U IT 239.65 187.71 210.30 185.32 203,99 184.16 198.80 182.53 194.86 180.15 PHASE FRACTia 1.2851-9 17286-8 m SPECIES PHASE FRACTI06 (IF

1.3366-8

ANY)

2.7939-8 2,0260-8 2.3252-8 2.2064-6 2.8702-8 13692-8 19387-8

ADDITION. PRODUCTS flICH ©£ 061180 BUT WSE IO£ FRACTION ®£ LESS THAN 0.100006-11 FDR ALL ASSI9CD OBITI

SOLUTION 1 C a CH2 CH2D CH2Q2 OG om GO OH a X ON as CS CS2 C2 O 02

OH 0402 0404 COE 06 X3X2CH3 aa

DGODG o

C2Q 060 N-C3H7 1-07 CM 1-C347IH C302 C4

N-C4H10 I-C4H10 C4N2

' C5 06 060 06 004 C7HB N-018 1-018 0-C12H9 C1241Q \a IQ HCD H3C H2S

NCO m M2 « <344 1004 <205 N3 NAQ4

NAD NA2 NA2C2N2 NA2D NA2D342 S 94 a SO S2D S3 V VN VO VQ2 souma 2

NADH(A) NA20(C) PUE SPECIENA20CA) NA20CL) NA2S04I IV) .NA2V2Q6CS) NA6V208CU V2D3C1J V205CS)

CCER) C7H80J 018(U H20CS) <20 (U <2304 (U acsi <3€S04(S! NA(S) NA NAQNS) NA04CU NAQ2CS) NA2C03C1) NA2CQ3C2) NA2CQ3QJ NA2Q2CA) NA2Q2CB) NA2SC1) NA NA2SCL)

<02 (S)

SIS)

'<02 (S)

S(U

V02CU

VIS) V(U NAV30BCS) NA2V12D31 (S) NA2V120310J WS>

nae-ssone
CASE NO. 8701 312 0.01ISUUTJR, 10 NA, 1.0 V PPH TIfC = 0.673 SEC

P, ATH 1.0000 1.0000 5.0000 5.0000 7.0000 7.0000 10.000 10.000 15.000 15.000

T, DEB K SOLUTION 1

1172.0 977.0 1172.0 977.0 1172.0 977.0 1172.0 977.0 1172.0 977.0

Afi 8.8006-3 8.8006-3 8.0006-3 8.9006-3 8.8006-3 8.8006-3 8.8006-3 8.8006-3 8.8006-3 8.8006-3

CO 3.0990-9 9.536-12 1.3860-9 4.265-12 1.1710-9 3.604-12 9.797-10 3.015-12 8.000-10 2.462-12

C02 9.0897-2 9.0897-2 9.0897-2 9.0897-2 9.0097-2 9.0897-2 9.0897-2 9.0897-2 9.0897-2 9.0897-2 H 5.874-12 4.834-15 1.757-12 1. 446-15 1.365-12 1.123-15 1.045-12 8.596-16 7.707-13 6.342-16

I4C 1.515-12 1.651-14 2.265-12 2.469-14 2.464-12 2.686-14 2.694-12 2.936-14 2.981-12 3.250-14 PND2 4.1198-9 1.6059-9 1.3775-8 5.3695-9 1.7729-8 6.9106-9 2.3167-8 9.0303-9 3.1400-8 1.2240-8

r4G3 1.205-11 1.509-11 9.011-11 1.128-10 1.372-10 1.718-10 2.143-10 2.633-10 3.558-10 4.454-10

HQ2 1.1950-8 9.702-10 1.7870-8 1.4510-9 1.9440-8 1.5780-9 2.1250-8 1.7250-9 2.3520-8 1.9090-9

H2 . 2.6140-9 1.618-11 1.1690-9 7.234-12 9.881-10 6.114-12 8.267-10 5.116-12 6.750-10 4.177-12

H20 9.6946-2 9.6947-2 9.6947-2 9.6947-2 9.6947-2 9.6947-2 9.6947-2 9.6947-2 9.6947-2 9.6947-2

H202 4.817-10 5.487-11 1.0770-9 1.227-10 1.2750-9 1.452-10 1.5230-9 1.735-10 1.8660-9 2.125-10

H2S04 2.591-11 7.719-10 2.610-10 5.8550-9 4.199-10 8.7600-9 6.919-10 1.3320-8 1.2130-9 2.1260-8

NO 9.4444-5 1.4817-5 9.4443-5 1.4817-5 9.4442-5 1.4817-5 9,4442-5 1.4817-5 9.4442-5 1.4817-5 NQ2 1.0011-6 5.1937-7 2.2386-6 1.1613-6 2.6487-6 1.3741-6 3.1658-6 1.6423-6 3.8772-6 2.0114-6 NOS 1.255-13 2.775-14 6.274-13 1.387-13 8.784-13 1.942-13 1.255-12 2.774-13 i. 882-12 4.162-13

N2 7.3699-1 7.3703-1 7.3699-1 7.3704H 7.3699-1 7.3704-1 7.3699-1 7.3704-1 7.3699-1 7.3704-1 N20 5.5983-9 1.0091-9 1.2518-8 2.2564-9 1.4811-0 2.6698-9 1.7703-8 3.1910-9 2.1662-0 3.9081-9

NA 1.417-11 4.705-17 6.068-13 2.285-18 3.144-13 1.227-18 1.569-13 6.369-19 7.138-14 3.037-19

NAO 1.684-12 9.143-18 1.613-13 9.929-19 9.886-14 6.307-19 5.896-14 3.914-19 3.286-14 2.2B6-19

NAOH 1.0950-7 1.473-11 1.5680-8 2.392-12 1.0460-8 1.653-12 6.8190-9 1.121-12 4.2060-9 7.249-13

NA2S04 6.1170-8 1.070-10 1.2640-6 2.141-11 9.0370-9 1.529-11 6.3310-9 1.071-11 4.2230-9 7.138-12

0 3.4940-9 1.966-11 1.5630-9 8.794-12 1.3210-9 7.432-12 1.1050-9 6.218-12 9.022-10 5.077-12

OH 1.5471-6 5.5773-8 1.0346-6 3.7297-8 9.5112-7 3.4288-8 8.6998-7 3.1363-8 7.8611-7 2.8340-8

02 6.6261-2 6.6302-2 6.6260-2 6.6301-2 6.6260-2 6.6300-2 6.6239-2 6.6300-2 6.6258-2 6.6300-2

03 1.882-12 9.957-14 4.208-12 2.226-13 4.979-12 2.634-13 5.951-12 3.149-13 7.288-12 3.856-13

S02 3.4891-6 2.3036-6 3.1437-6 1.5628-6 3.0529-6 1.4115-6 2.9465-6 1.2574-6 2.8124-6 1.0922-6

S03 2.9321-7 1.4224-6 5.9073-7 2.1577-6 6.7876-7 2.3059-6 7.8301-7 2.4552-6 9.1531-7 2.6120-6

N, KL NT 28.868 28.868 28.868 28.868 28.868 28.868 28.868 2B.96B 28.868 4Q nmZB c 000 PHASE FRACTION 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0

SOLUTION 2 NAOH(L) 9.0749-5 6.4621-7 6.4974-5 5.2469-7 6.0652-5 5.0756-7 5.6495-5 4.9190-7 5.2269-5 4.7693-7

NA20IC) 1.693-1! 0.000 0 1.736-12 0.000 0 1.081-12 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0

NA2S03IS) 0.000 0 8.712-12 0.000 0 3.896-12 0.000 0 3.293-12 0.000 0 2.755-12 0.000 0 2.250-12 NA2S03IU 3.3330-9 0.000 0 1.5390-? 0.000 0 1.3030-9 0.000 0 1.0910-9 0.000 0 8.913-10 0.000 0

NA2S04(I) 0.000000 9.5486-1 0.000000 9.5493-1 0.000000 9.5496-1 0.000000 9.5501-1 0.000000 9.5509*1

NA2S04IL) 9.2095-1 0.000000 9.5112-1 0.000000 9.5231-1 0.000000 9.5314-1 0.000000 9.5375-1 0.000000

NA2V206IL) 7.3670-2 4.4942-2 4.8446-2 4.3625-2 4.7400-2 4.2913-2 4.6654-2 4.1840-2 4.6091-2 4.0098-2

NA4V2D7(S) 5.2843-3 2.1299-6 3.5627-4 2.7260-7 2.1696-4 1.7923-7 1.2969-4 1.1490-7 7.3118-5 6.9007-0

NA6V2O0IS) 1.8460-6 0.000 0 1.2760-8 0.000 0 4.8370-9 0.000 0 1.7560-9 0.000 0 5.650-10 0.000 0

V203IS) 4.290-12 2.922-12 5.503-12 4.303-12 6.179-12 4.523-12 7.010-12 4.696-12 8.090-12 4.787-12

V205IL) 1.3720-6 1.9600-4 8.8003-6 1.4430-3 1.3833-5 2.1236-3 2.2419-5 3.1492-3 3.8811-5 4.8157-3

N, «L NT 150.40 146.62 147.02 146.54 146.89 146.49 146.80 146.42 146.74 146.31 PHASE FRACTION 1,5379-7 2.7248*7 2.5198-7 2.7291-7 2.5823-7 2.7311-7 2.6278-7 2.7339-7 2.6621-7 2.7305-7

PURE SPECIES PHASE FRACTI06 (IF AW)

ADDITIONAL PRODUCTS WHICH WERE CONSIDERED BUT ttOSE IH£ FRACTIONS BE LESS THAN 0. 10000E-11 FOR All ASSIGNED COMITI

SOLUTION 1 C CH CH2 CH20 0GQ2 013 QGOH CH30 CH4 01 CN OG 44 COS CS CS2 C2 m C3G C2 caw C2H402 C2H404 C2H5 C246 CH3N2CH3 C25DH CH30CH3 cat C2

C20 C3H60 IK3H7 I-C3H7 C3HB 1-C3H7W C3Q2 C4 C4 N-C4H10 I-C4H10 C4N2 C5 C6H5 C6H50 m C6H50H C7HB C8 N-C8H18 I-C8H18 Q-C12H9 C12H10 HQ ICO «C0 H3G H2S N

ICO m *G MC N2H4 N204 N205 10 NACN NA NA2 NA2C3C NA20 NA2Q2K2 S SH SN SO S2 S2

SBSOLUTION 2

V 'M VO VQ2

NAOH(A) NA20IA) PUE SPECIES

NA20IL) NA2S04IIV) NA2V206IS)

CCSR) C7HB(L) C8H18(L) H20(S) H20IL) NA04IS) NAOI(L) NAQ2IS) NA2C03I1) NA2C03I2)

NA2S(L)

VQ2(S>

SIS) UE(S)

S(L) mi)VIS) V(L)

NA6V208IL) V2D3IU V2D5IS)

H2S04IL) VW(S) NMS04IS) NAIS) NA NA2C03IU NA2Q2IA) NA2D218) NA2SI1) NA

NAV308IS) NA2V12D31 IS) NA2V12D31IL) VOIS)
CASE NO. 3701 113 0.G1ISULFUR, 0.1 NA, 10. V PPfl TIK = 0.483 SEC

P, ATH 1.0000 1.0000 5.0000 5.0000 7.0000 7.0000 10.000 10.000 15.000 15.000

T, DEB K

30LLTTION 1

1172.0 977.0 1172.0 977.0 1172.0 977.0 1172.0 977.0 1172.0 977.0

AR 8.8006-3 8.8006-3 8.B006-3 8.8006-3 3.8006-3 8.9006-3 8.9006-3 8.8006-3 B. 9006-3 8.8006-3

CO 3.0980-9 9.536-12 1.3860-9 4.265-12 1.1710-9 3.604-12 9.797-10 3.015-12 8.000-10 2.462-12

CC2 ' 9. '0897-2 9. 0697-2 9.0897-2 9.0897-2 9.0897-2 9.0897-2 9.0897-2 9.0897-2 9.0897-2 9.0897-2 K 5.874-12 4.834-15 1.757-12 1.446-15 1.365-12 1.123-15 1. '045-12 CO T Q- 7.707-13 6.342-16 4C 1.515-12 1.651-14 2.265-12 2.469-14 2.464-12 2.666-14 2.694-12 2.936-14 2. 981-12 3.250-14 M2 4.1198-9 1.6059-9 1.3775-8 5.3694-9 1.7729-8 6.9107-9 2.3167-8 9.0302-9 3.1400-8 1.2240-9 *03 1.205-11 1.509-11 9.011-11 1.128-10 1.372-10 1.718-10 2.143-10 2.683-10 3.558-10 4.454-10 HQ2 1.1950-8 9.702-10 1.7870-8 1.4510-9 1.9440-8 1.5780-9 2.1250-8 1.7250-9 2.3520-9 1.9090-9

H2 2.6140-9 1.618-11 1.1690-9 7.235-12 9.881-10 6.114-12 8.267-10 5.116-12 6.750-10 4.177-12

H2Q 9.6946-2 9.6947-2 9.6947-2 9.6947-2 9.6947-2 9.6947-2 9.6947-2 9.6947-2 9.6947-2 9.6947-2

H2Q2 4.817-10 5.487-11 1.0770-9 1.227-10 1.2750-9 1.452-10 1.5230-9 1.735-10 1.8660-9 2.125-10

N2S04 2.731-11 8.258-10 2.786-10 6.2640-9 4.486-10 9.3730-9 7.396-10 1.4260-8 1.2970-9 2.2750-8

NO 9.4444-5 1.4817-5 9.4443-5 1.4817-5 9.4442-5 1.4817-5 9.4442-5 1.4817-5 9.4441-5 1.4816-5

NQ2 1.0011-6 5.1936-7 2.2386-6 1.1613-6 2.6487-6 1.3741-6 3. 1658-6 1.6423-6 3.8772-6 2.0114-6

N03 1.255-13 2.775-14 6.274-13 1.387-13 8.784-13 1.942-13 1.255-12 2.774-13 1.882-12 4.162-13

N2 7.3699-1 7.3703-1 7.3699-1 7.3703-1 7.3699-1 7.3703-1 7.3699-1 7.3703-1 7.3699-1 7.3703-1

M2Q 5.5983-9 1.0091-9 1.2518-8 2.2564-9 1.4811-8 2.6698-9 1.7703-8 3.1910-9 2.1682-8 3.9081-9

NA0H 7.068-11 1.461-13 3.172-11 6.437-14 2.682-11 5.395-14 2.245-11 4.456-14 1.833-11 3.560-14 0 3.4940-9 1.966-11 1.5630-9 8.794-12 1.3210-9 7.432-12 1.1050-9 6.218-12 9.022-10 5.077-12 « 1.5471-6 5.5773-8 1.0346-6 3.7297-8 9.5112-7 3.4280-8 8.6998-7 3.1363-8 7.8611-7 2.8340-8

02 6.6261-2 6.6301-2 6.6260-2 6.6300-2 6.6260-2 6.6300-2 6.6259-2 6.6300-2 6.6250-2 6.6299-2

03 1.882-12 9.957-14 4.208-12 2.226-13 4.979-12 2.634-13 5.951-12 3.149-13 7.288-12 3.856-13

S02 • 3.6779-6 2.4644-6 3.3561-6 1.6721-6 3.2614-6 1.5103-6 3.1494-6 1.3454-6 3.0071-6 1.1688-6

303 3.0907-7 1.5217-6 6.3063-7 2.3066-6 7.2513-7 2.4673-6 8.3691-7 2.6271-6 9.7867-7 2.7952-6

H, ICL NT 28.868 28.868 28.868 28.868 28.868 28.868 28.868 28.868 28.868 28.868

PHASE FRACTI® 1.0000 0 SCLUTI® 2

1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0

NAOH(L) 5.8561-8 6.4091-9 1.3142-7 1.4117-8 1.5556-7 1.6564-8 1.8599-7 1.9544-8 2.2783-7 2.3422-0 NA2S04U) 0.000000 1.0049-4 0.000000 7.3965-4 0.000000 1.0682-3 0.000000 1.6131-3 0.000000 2.4651-3 NA2S04IU 4.0424-7 0.000000 4.1539-6 0.000000 6.6922-6 0.000000 1.1041-5 0.000000 1.9374-5 0.000000 NA2V206(U 2.1871-2 2.2056-2 2.2025-2 2.1402-2 2.2042-2 2. 1046-2 2.2066-2 2.0509-2 2.2064-2 1.9639-2

NA4V207(S) 6.533-10 1.028-10 6.626-10 9.682-11 6.637-10 9.362-11 6.645-10 8.891-11 6.650-10 8.152-11

V203IS) 3.0580-6 1.4580-8 6.1150-7 2.9160-9 4.3680-7 2.0830-9 3.0500-7 1.45B0-9 2.0380-7 9.721-10

7205 (L) 9.7813-1 9.7784-1 9.7797-1 9.7786-1 9.7795-1 9.7787-1 9.7793-1 9.7788-1 9.7792-1 9.7790-1

11, 10. NT 183.24 183.24 183.24 183.18 183.25 183.14 183.25 183.09 183.25 183.00 PHASE FRACTI® 1.2300-7 1.2301-7 P1FE SPECIES PHASE FRACTI 06 (IF

1.2300-7 1.2309-7 1.2300-7

ANY)

1.2313-7 1.2300-7 1.2320-7 1.2300-7 1.2330-7

ADDITIONAL PRODUCTS MHIOt *R£ CONSIDERED BUT tfCSE HOLE FRACTION tCRE LESS TRAN 0.10000E-U FOR ALL ASSI9ED dJCITI soLun® i C CH CH2 CH20 04202 OC CK2® oco 044 a

® OC on COS CS CS2 C2 ca C2C C2 C2M C2H4Q2 C2H404 cm C246 CH3K2CK3 C2HH CK30CH3 ca C2 C2Q C3H60 N-C3H7 I-C3H7 C3H8 1-C3H70H C3Q2 C4 C4 N-C4H10 .I-C4H10 C4N2 cs C6H5 C6H50 C6H6 C6H5W C7HB C8 N-C8H18 I-C8H18 0-C1219 C12H10 H® HCO MO H2W K2S N ICO m m ICH4 K2D4 N205 « NA NA

NAH m NA2 NA2C3C NA20 NA2Q2H2 NA2S04 S a ®

SO S2 S20 S8 V VN W V02 SQLUTin 2 NACH(A) NA20(C) NA20(A) NA201L) NA2SD31S) NA2S030J NA2S04OV) NA2V206IS) NA6V20B(S) NA V2H3(U 7205 (S) PURE SPECIES

CIER) C7HB(L) CSHIB(L) H2D(S) H20(L) K2S044U ®(S) K2HBS044S) NA(S) NA

NAQI(S) NA04(U NAQ2(S) NA2C03(1) NA2C03(2) NA2C03IU NA2Q2(A) NA2Q2(B) NA2SU) NA

NA2S(l) SIS) S(L) VIS) V(L) NAV30B(S) NA2V12D31 (S) NA2V12D3KL) WS) VO

VQ2(S) VQ2(S) 702(1)
CASE NO. B701 213 0.01ISULRF, 1.0 NA, 10 VPPfl THE* 0.508 SEC

P, ATM 1.0000 1.0000 5.0000 5.0000 7.0000 7.0000 10.000 10.000 15.000 15.000

T, DEB K SOLUTION 11172.0 977.0 1172.0 977.0 1172.0 977.0 1172.0 977.0 1172.0 977.0

AR 8.8006-3 8.8006-3 8.8006-3 8.0006-3 8.8006-3 8.8006-3 8.9006-3 8.8006-3 8.8006-3 8.8006-3

CO 3.0980-9 9.536-12 1.3860-9 4.265-12 1.1710-9 3.604-12 9.797-10 3.015-12 8.000-10 2.462-12

C32 9.0897-2 9.0897-2 9.0697-2 9.0697-2 9.0897-2 9.0897-2 9.0897-2 9.0697-2 9.0897-2 9.0897-2

H 5.874-12 4.334-15 1.757-12 1.446-15 1.365-12 1.123-15 1.045-12 8.596-16 7.707-13 6.342-16 WG 1.515-12 1.651-14 2.265-12 2.469-14 2.464-12 2.686-14 2.694-12 2.936-14 2.981-12 3.250-14

HNQ2 4.1198-9 1.6059-9 1.3775-3 5.3695-9 1.7729-8 6.9107-9 2.3167-8 9.0302-9 3.1400-6 1.2240-8

FNQ3 1.205-11 1.509-11 9.011-11 1.128-10 1.372-10 1.718-10 2.143-10 2.683-10 3.558-10 4.454-10

HIE 1.1950-8 9.702-10 1.7870-8 1.4510-9 1.9440-8 1.5780-9 2.1250-8 1.7250-9 2.3520-8 1.9090-9

H2 2.6140-9 1.618-11 1.1690-9 7.234-12 9.881-10 6.114-12 8.267-10 5.116-12 6.750-10 4.177-12

H20 9.6946-2 9.6947-2 9.6946-2 9.6947-2 9.6947-2 9.6947-2 9.6947-2 9.6947-2 9.6947-2 9.6947-2

H202 4.817-10 5.487-11 1.0770-9 1.227-10 1.2750-9 1.452-10 1.5230-9 1.735-10 1.8660-9 2.125-10

H2S04 2.731-11 8.258-10 2.786-10 6.2630-9 4.486-10 9.3690-9 7.396-10 1.4250-8 1.2770-9 2.2730-8

NO 9.4444-5 1.4817-5 9.4443-5 1.4817-5 9.4442-5 1.4817-5 9.4442-5 1.4817-5 9.4441-5 1.4817-5

NQ2 1.0011-6 5.1937-7 2.2386-6 1.1613-6 2.6487-6 1.3741-6 3.1658-6 1.6423-6 3.8772-6 2.0114-6

N03 1.255-13 2.775-14 6.274-13 1.387-13 8.784-13 1.942-13 1.255-12 2.774-13 1.882-12 4.162-13

N2 7.3699-1 7.3703-1 7.3699-1 7.3703-1 7.3699-1 7.3703-1 7.3699-1 7.3703-1 7.3699-1 7.3703-1

N20 5.5903-9 1.0091-9 1.2518-6 2.2564-9 1.4811-8 2.6698-9 1.7703-6 3.1910-9 2.1682-8 3.9081-9

NAOH 2.514-10 5.172-13 1.126-10 2.259-13 9.519-11 1.885-13 7.965-11 1.547-13 6.502-11 1.223-13

NA2S04 3.398-13 1.411-13 6.954-13 2.043-13 7.998-13 2.127-13 9.232-13 2.178-13 1.079-12 2.173-13

0 3.4940-9 1.966-11 1.5630-9 8.794-12 1.3210-9 7.432-12 1.1050-9 6.218-12 9.022-10 5.077-12

OH 1.5471-6 5.5773-0 1.0346-6 3.7297-8 9.5112-7 3.4288-8 8.6998-7 3.1363-8 7.8611-7 2.8340-8

02 6.6261-2 6.6301-2 6.6260-2 6.6300-2 6.6260-2 6.6300-2 6.6259-2 6.6300-2 6.6258-2 6.6299-2

03 1.882-12 9.957-14 4.208-12 2.226-13 4.979-12 2.634-13 5.951-12 3.149-13 7.288-12 3.856-13

SQ2 3.6779-6 2.4644-6 3.3561-6 1.6716-6 3.2614-6 1.5097-6 3.1494-6 1.3447-6 3.0070-6 1.1678-6

SIC 3.0907-7 1.5217-6 6.3063-7 2.3080-6 7.2513-7 2.4663-6 8.3691-7 2.6256-6 9.7867-7 2.7928-6

R, MOL MT 28.868 28.868 28.868 28.868 28.868 28.868 28.868 28.868 28.868 28.868

PHASE FRACTION 1.0000 0

SOLUTION 2

1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0

NAOHIU 2.0832-7 2.2685-8 4.6653-7 4.9553-8 5.5207-7 5.7883-8 6.5986-7 6.7848-8 8.0804-7 8.0474-8

NA2S04II) 0.000000 1.2589-3 0.000000 9.1107-3 0.000000 1.32B4-2 0.000000 1.9430-2 0.000000 2.9075-2 NA2S04IU 5.1158-6 0.000000 5.2348-5 0.000000 8.42SB-5 0.000000 1.3898-4 0.000000 2.4370-4 0.000000 NA2S04IU 5.1158-6 0.000000 5.2348-5 0.000000 8.4288-5 0.000000 1.3898-4 0.000000 2.4370-4 0.000000

NA2V2D6IL) 2.2055-1 2.2005-1 2.2106-1 2.1045-1 2.2109-1 2.0536-1 2.2109-1 1.97BB-1 2.2101-1 1.8607-1

NA4V207IS) 8.3369-8 1.2852-8 8.3812-6 1.1730-8 8.3843-8 1.115H 8.3846-8 1.0336-8 8.3790-8 9.1171-9- 73SIS) 2.4370-6 1.1610-8 4.8710-7 2.3270-9 3.4790-7 1.6640-9 2.4350-7 1.1670-9 1.6230-7 7.802-10 V205IU 7.7944-1 7.7870-1 7.7889-1 7.8044-1 7.7882-1 7.8136-1 7.7877-1 7.8272-1 7.7874-1 7.8486-1

R, WL MT 195.55 195.47 195.58 194.56 195.58 194.08 195.5B 193.37 195.57 192.25 PHASE FRACTI® 1.2300-7 1.2315-7 PURE SPECIES PHASE FRACTIONS (IF

1.2300-7

ANY)

1.2413-7 1.2301-7 1.2465-7 1.2301-7 1.2543-7 1.2303-7 1.2668-7

ADDITIONAL PRODUCTS MUCH HERE CONSIDERED BUT KHOSE HOLE FRACTIONS MBS LESS THAN O.lOOOCE-11 FDR ALL A5SI0O COBITI

SOLUTION 1 C CH 00 DEO CH2Q2 CH3 CH2QH o® OH CH

CN CN2 cm COS (3 CS2 C2 C2H C2K2 C2 C2H4 C2H4G2 C2H404 CM C2H6 CH3ECH3 OSH CH3DDD ca C2 C2Q C3H60 R-C3H7 I-C3H7 C3HB 1-C3H70H C3Q2 C4 C4 N-C4H10 I-C4H10 C4N2 C5 C6HS C6K0 C6H6 C6H5BI C7HB C8 IK8H18 I-C8H18 0-C12H9 C12H10 HOI ICO HCO vaa FES N

NCO HI HE HQ K9H N2D4 N205 M3 NA NA NAN NAD NA2 NA2C2X2 NA20 NA2Q2H2 S 91 SR SO

S2 520 SB V VN 70 702 SOLUTION 2

NAOH(A) NA20IC) NA20IA) NA20IL) NA2SD3IS) NA2S03IL) NA2S04IIV) NA2V206IS) NA67208IS) NA

V2D3IL) 7205 IS) PURE SPECIES

CIGR) C7H8IL) CSHiaiL) H20IS) H20IL) H2S04IL) IMIS) H2HBS04 IS) NAIS) NA

NAOMIS) NACNIL) NAQ2IS) NA2C03I1) NA2QCI2) NA2C03IL) NA2Q2IA) NA2Q2IB) NA2SI1) NA

NA2SIL) SIS) SIL) VIS) 7IL) NA73O0IS) NA2712Q31 IS) NA2712D31IL) 70IS) 70

VQ2IS) V02IS) V02IL)
CASE NO. 8701 313 0.017^ULFIJR, 53

P, ATH 1.0000 1.0000

10 NA, 5.0000

10 V PPH THE s 0.677 SEC 5.0000 7.0000 7.0000 10.000 10.000 15.000 15.000

T, DEG K 1172.0 977.0 1172.0 977.0 1172.0 977.0 1172.0 977.0 1172.0 977.0 SOLUTION 1 AR 8.8006-3 9.8006-3 8.8006-3 8.8006-3 8.8006-3 8.9006-3 8.3006-3 8.8006-3 8.8006-3 8.8006-3

CO 3.0980-9 9.536-12 1.3860-9 4.264-12 1.1710-9 3.604-12 9.797-10 3.015-12 7.999-10 2.462-12

CC2 9.0896-2 9.0896-2 9.0896-2 9.0896-2 9.0896-2 9.0897-2 9.0896-2 9.0897-2 9,0897-2 9.0897-2 H 5.374-12 4.834-15 1.757-12 1.446-15 1.365-12 1.123-15 1.045-12 8.596-16 7.707-13 6.342-16 HNO 1.515-12 1.651-14 2.265-12 2.469-14 2.464-12 2.686-14 2.694-12 2.936-14 2.981-12 3.250-14 MQ2 4.1199-9 1.6059-9 1.3775-8 5.3695-9 1.7729-8 6.9108-9 2.3167-8 9.0303-9 3.1400-8 1.2240-8 WG3 1. 205-11 1.509-11 9.011-11 1.128-10 1.372-10 1.718-10 2.143-10 2.683-10 3.553-10 4.454-10 HQ2 1.1950-8 9.702-10 1.7870-8 1.4510-9 1.9440-8 1.5780-9 2.1250-8 1.7250-9 2.3520-8 1.9090-9

H2 2.6140-9 1.618-11 1.1690-9 7.234-12 9.881-10 6.114-12 8.267-10 5.116-12 6.750-10 4.177-12

H20 9.6945-2 9.6946-2 9.6946-2 9.6946-2 9.6946-2 9.6946-2 9.6946-2 9.6946-2 9.6946-2 9.6946-2

H202 4.817-10 5.487-11 1.0770-9 1.227-10 1.2750-9 1.452-10 1.5230-9 1.735-10 1.8660-9 2.125-10

H2S04 2.656-11 7.946-10 2.686-10 6.0190-9 4.322-10 8.9900-9 7.123-10 1.3670-8 1.2490-9 2.1790-8

NO 9.4444-5 1.4817-5 9.4443-5 1.4817-5 9.4443-5 1.4817-5 9.4443-5 1.4817-5 9.4442-5 1.4817-5

NQ2 1.0012-6 5.1937-7 2.2386-6 1.1613-6 2.6487-6 1.3741-6 3.1658-6 1.6424-6 3.8773-6 2.0115-6

N03 1.255-13 2.775-14 6.274-13 1.387-13 8.784-13 1.942-13 1.255-12 2.775-13 1.882-12 4.162-13

N2 7.3699-1 7.3704-1 7.3699-1 7.3704-1 7.3699-1 7.3704-1 7.3699-1 7.3704-1 7.3699-1 7.3704-1 N20 5.5983-9 1.0091-9 1.2518-8 2.2564-9 1.4812-8 2.6698-9 1.7703-8 3.1910-9 2.1682-8 3.9081-9

NA 9.265-12 3.520-17 4.447-13 1.725-18 2.318-13 9.304-19 1.162-13 4.861-19 5.304-14 2.340-19

NAO 1.101-12 6.840-18 1.182-13 7.497-19 7.290-14 4.784-19 4.367-14 2.987-19 2.442-14 1.761-19 NAOH 7.1620-8 1.102-11 1.1490-8 1.806-12 7.7120-9 1.254-12 5.0500-9 8.559-13 3.1250-9 5.584-13

NA2S04 2.6810-8 6.168-11 6.9840-9 1.255-11 5.0580-9 9.037-12 3.5750-9 6.400-12 2.4010-9 4.339-12

0 3.4940-9 1.966-11 1.5630-9 8.794-12 1.3210-9 7.432-12 1.1050-9 6.218-12 9.022-10 5.077-12

OH 1.5471-6 5.5773-8 1.0346-6 3.7297-8 9.5112-7 3.4288-8 8.6998-7 3.1363-8 7.8611-7 2.8340-8

02 6.6262-2 6.6302-2 6.6261-2 6.6302-2 6.6261-2 6.6301-2 6.6260-2 6.6301-2 6.6259-2 6.6300-2

03 1.882-12 9.957-14 4.208-12 2.226-13 4.979-12 2.634-13 5.951-12 3.149-13 7.288-12 3.856-13

SQ2 3.5763-6 2.3714-6 3.2354-6 1.6065-6 3.1424-6 1.4499-6 3.0333-6 1.2903-6 2.8954-6 1.1190-6

S03 3.0054-7 1.4643-6 6.0796-7 2.2182-6 6.9867-7 2.3688-6 8.0606-7 2.5194-6 9.4233-7 2.6760-6

It, 1L NT 28.868 28.868 28.868 28.868 28.868 28.868 28.868 28.868 28.868 28.868

PHASE FRACTION 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0

SOLUTION 2

NAOH(L) 5.9341-5 4.8344-7 4.7617-5 3.9614-7 4.4723-5 3.8494-7 4.1841-5 3.7543-7 3.8839-5 3.6736-7

NA20IC) 7.241-12 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0

NA2SQ3IS) 0.000. 0 5.019-12 0.000 0 2.283-12 0.000 0 1.946-12 0.000 0 1.647-12 0.000 0 1.368-12 NA2SQ3CU 1.4610-9 0.000 0 8.509-10 0.000 0 7.291-10 0.000 0 6.160-10 0.000 0 5.066-10 0.000 0

NA2S04(I) 0.000000 5.5016-1 0.000000 5.5958-1 0.000000 5.6426-1 0.000000 5.7085-1 0.000000 5.8056-1

NA2S04(L) 4.0363-1 0.000000 5.2574-1 0.000000 5.3299-1 0.000000 5.3820-1 0.000000 5.4215-1 0.000000

NA2V206(L) 5.7854-1 4.4635-1 4.7218-1 4.1626-1 4.6556-1 4.0122-1 4.6065-1 3.0004-1 4.5672-1 3.4883-1

NA4V207IS) 1.7744-2 1.1839-5 1.8650-3 1.4827-6 1.1587-3 9.6391-7 7.0240-4 6.0792-7 4.0005-4 3.5619-7

NA6V2D8IS) 2.6506-6 0.000000 3.5878-8 0.000000 1.4045-8 0.000000 5.2165-9 0.000000 1.7067-9 0.000000

V203IS) 7.878-11 5.186-11 9.986-11 7.203-11 1.116-10 7.352-11 1.262-10 7.322-11 1.452-10 7.019-11

V205(L) 2.5198-5 3.4781-3 1.5970-4 2.4154-2 2.4989-4 3.4517-2 4.0357-4 4.9105-2 6.9653-4 7.0609-2

H, «L NT 203.85 187.63 190.42 185.38 189.64 184.27 189.07 182.69 188.63 180.37 PHASE FRACHON 2.0626-7 2.7342-7 2.5937-7 2.7927-7 2.6339-7 2.8227-7 2.6636-7 2.8661-7 2.6866-7 2.9324-7

PURE SPECIES PHASE FRACTIQ6 (IF ANY) ADDITIONAL PRODUCTS WHICH ICPE CONSIDERED BUT WHOSE HOLE FRACTIONS IERE LESS THAN O.IOOOQE-U FOR ALL ASSISES OffllTI SOLUTION 1 C CH CH2 CH20 CH2Q2 ac CH20H CO CH4 CN ac DM COS CS CS2 C2 C2H 2G

C2B4 C2H4Q2 C2H404 CH <246 CH3N2Q43 C2H50H CH30CH3 24

C2D o H60 N-C3H7 I-C3H7 C3HB 1-C3H70H C302 C4

N-C4H10 I-C4H10 C4N2 C5 C6H5 C6ffiD C6H6 C6H5QH C7HB N-C8H18 I-C8H18 (K12H9 C12H10 HOI HCO MCO H2N2 H2S

ICO Mi MG M43 M2H4 N2D4 N205 N3 NAOi

NA2 NA2C2N2 NA20 NA2Q2H2 S SH Si SO S2

SBSOLUTION 2V VN VO VQ2

NAOHIA) NA20IA) PURE SPECIES

NA20(L) NA2S04(IV) NA2V206(S)

C (SR) C7HB(L) C8H18IL) H20(S) H20(l) NAQi(S> NACNdJ NAQ2(S) NA2C0311) NA2C03I2)

NA2S(L)

VD2(S)

SIS) VQ2(S)

S(L) VQ2IL)

VIS) V(L)

NA6V208IL) V203IL) V2Q5IS)

H2S04IL) W(S) N2HBS04(S) NA(S) NA

NA2C03IL) NA2D2IA) NA2D2IB) NA2S(1) NA

NAV306(S) NA2V12Q3KS) NA2V1203KL) VO(S) VO

STOP

ra*
V01S6NV V-NA SYSTEMS TO DEVELOP CORROSION TH 01/87

SOLN 1 SASES

SOLN 2 V2C5IL) V203IL) V204(L) VCL4(L) SOLN 2 NA2S03IL) NA2S04IL) NAQH(L) SaN 2 NA201L) NA2V206IS) NA4V207 (S) NA6V2C8IS)

CASE NO. 8701 121 0.17. SULFUR, 0.1 NA, 0.1 V Pffl singular latrix, iteration 40 variable 7

P, ATH 1.0000 1.0000 7.0000 7.0000

T, DEB K 1172.0 977.0 1172.0 977.0 SOLUTION 1

Afi 8.8009-3 8.8009-3 8.8009-3 8.8010-3

CO 3.0930-9 9.522-12 1.1690-9 3.599-12

C02 9.0818-2 9.0819-2 9.0819-2 9.0819-2

H 5.870-12 4.831-15 1.364-12 1.123-15 m 1.515-12 1.651-14 1 464-12 1686-14 m 4.1223-9 L 6068-9 1.7740-8 6.9143-9 m 1.207-11 1.511-11 1.374-10 1.720-10

H02 1.1960-8 9.707-10 1.9450-8 1.5790-9

H2 2.6110-9 1.616-11 9.868-10 6.106-12

H20 9.6876-2 9.6877-2 9.6876-2 9.6878-2

H202 4.817-10 5.487-11 1.2740-9 1.452-10 H2S04 2.729-10 8.2480-9 4.4810-9 9.3600-8

NO 9.4506-5 1.4826-5 9.4503-5 1.4825-5 N02 1.0024-6 5.2000-7 2.6521-6 1.3757-6

N2 7.3702-1 7.3707-1 7.3702-1 7.3707-1

N20 5.6021-9 1.0097-9 1.4821-8 2.6714-9

NAOH 2.4320-9 3.428-12 1.0090-9 4.083-13 M2SQ4 3.181-10 6.203-11 8.994-10 9.984-12

0 3.4960-9 1.968-11 1.3210-9 7.437-12

OH 1.5470-6 5.5769-8 9.5107-7 3.4286-8

02 6.6346-2 6.6381-2 6.6343-2 6.6376-2

03 1.885-12 9.975-14 4.988-12 2.639-13

SQ2 3.6745-5 2.4617-5 3.25B2-5 1.5084-5

S03 3.0899-6 i. 5209-5 7.2485-6 2.4656-5

n, ia nt 28.869 28.869 28.869 28.869

PRASE FRACTION 1.0000 0 1.0000 0 1.0000 0 1.0000 0

SOLUTION. 2 NAQH(l) 2.0152-6 1.5037-7 5.8532-6 1.2537-7

NA2S03(S) 0.000 0 5.045-12 0.000 0 2.149-12 NA2SQ3H) 1.732-11 0.000 0 1.296-10 0.000 0

NA2S04(I) 0.000000 5.5327-1 0.000000 6.2341-1

NA2S04IL) 4.7891-3 0.000000 9.4780-2 0.000000 NA2V2Q6IO 9.5898-1 4.1345-1 8.7769-1 2.0800-1 NA4V2D7 (S) 3.3944-5 1.0618-6 3.7441-5 5.3040-8

NA6V20BIS) 5.852-12 0.000 0 7.779-12 0.000 0

V2D3IS) 1.1300-7 4.955-10 1.2260-8 3.587-10

V205(L) 3.6192-2 3.3275-2 2.7485-2 1.6859-1

H, *L NT 241.13 185.46 232.51 169.93 PHASE FRACTION 1.2360-9 2.7534-9 1. 3580-9 3.2663-9

PURE SPECIES PHASE FRACTION (IF ANY) ADDITIONAL PRODUCTS WHICH CRE CONSIDERED BUT WflGE lOi FRACTIONS MERE LESS TRAN 0.100006-11 FOR ALL ASSI9CD COWITI

SOLUTION 1 C CH DC CH20 CH2Q2 DC CH20H 0(30 DM CH a DC OK COS CS CS2 C2 ca C2H2 C2

C2H4 C2H4G2 C2H404 C2B C2H6 CH3N2CH3 C2H50H CK30CK3 C2N C2

C20 C3 C3H60 (K3H7 I-C3H7 C3HB 1-C3H7DH C3D2 C4 C4

N-C4H10 I-C4H10 C4N2 (3 C6H5 C6H50 C6H6 C6H5QH C7HB IKSH18 I-C8H18 (K12H9 C12H10 HCN ICO FNCO H2N2 H2S

ICO IK IK2 IK3 N03 N2H4 K204 K205 1C NACM NAN NAO NA2 NA2C2C NA20 NA202H2 S 91

SOSOLUTION 2

S2 S20 S8 V VN VO VQ2

NAOH(A) NA20(C) PUE SPECIES

NA20IA) NA20(L) NA2S04IIV) NA2V206IS) NA6V20BIL) V2D3IL) V205IS)

C(SR) C7H81L) CSH18(L) H2DIS) K20IL) H2S04IL) V94IS) M2HBS04IS) IMIS) NACN(S) NACN(L) NAQ2IS) NA2C03I1) NA2CQ3I2) NA2CQ3IU NA2Q2IA) NA2Q2I8) NA2SI1)

NA2SIL) VQ2(S)

SIS) VQ2IS)

S(L) VQ2IU

VIS) VIL) . NAV308IS) NA2V12031 IS) NA2V12031IL) INKS)

«

m
CASE NO. 8701 221 0.17. SULFUR, 1.0 NA, 0.1 V PPM TINE = 0.611 SEC 55

P, ATM 1.0000 1.0000 7.0000 7.0000 10.000 10.000 15.000 15.000

T, DEG K SOLUTION 1

1172.0 977.0 1172.0 977.0 1172.0 977.0 1172.0 977.0

ft 8.8009-3 8.8009-3 8.8009-3 8.8010-3 8.9009-3 8.8010-3 8.8009-3 8.8010-3

CO 3.0930-9 9.522-12 1.1690-9 3.599-12 9.783-10 3.011-12 7.988-10 2.459-12

C02 9. 0818-2 9.0819-2 9.0819-2 9.0819-2 9.0819-2 9.0819-2 9.0819-2 9.0820-2 H 5.870-12 4.831-15 1.364-12 1.123-15 1.044-12 8.591-16 7.702-13 6.338-16 MO 1.515-12 1.651-14 2.464-12 2.686-14 2.694-12 2.936-14 2. 981-12 3.249-14 *C2 4.1223-9 1.6068-9 1.7740-8 6.9143-9 2.3180-8 9.0349-9 3.1418-8 1.2246-8

FN03 1.207-11 1.511-11 1.374-10 1.720-10 2.146-10 2.686-10 3.562-10 4.459-10 H02 1.1960-8 9.707-10 1.9450-8 1.5790-9 2.1260-8 1.7260-9 2.3530-8 1.9100-9

H2 2.6110-9 1.616-11 9.868-10 6.106-12 8.256-10 5.109-12 6.741-10 4.172-12

H20 9.6876-2 9.6877-2 9.6876-2 9.6878-2 9.6877-2 9.6878-2 9.6877-2 9.6878-2

H2D2 4.817-10 5.487-11 1.2740-9 1.452-10 1.5230-9 1.735-10 1.8650-9 2.125-10

H2S04 2.727-10 8.2430-9 4.4780-9 9.3540-9 7.3830-9 1.4230-7 1.2950-8 2.2710-7

NO 9.4506-5 1.4826-5 9.4503-5 1.4825-5 9.4503-5 1.4825-5 9.4502-5 1.4825-5

NQ2 1.0024-6 5.2000-7 2.6521-6 1.3757-6 3.1698-6 1.6442-6 3.8821-6 2.0137-6

N03 1.257-13 2.780-14 8.801-13 1.946-13 1.257-12 2.779-13 1.886-12 4.169-13

N2 7.3702-1 7.3707-1 7.3702-1 7.3707-1 7.3702-1 7.3707-1 7.3702-1 7.3707-1

N20 5.6021-9 1.0097-9 1.4821-8 2.6714-9 1.7715-8 3.1929-9 2.1696-8 3.9105-9

NA 2.285-12 1.439-17 9.491-14 3.753-19 4.762-14 1.949-19 2.174-14 9.293-20

NAGH 1.7670-8 4.505-12 3.1570-9 5.057-13 2.0700-9 3.431-13 1.2810-9 2.218-13

NA2S04 1.6770-8 1.070-10 8.7980-9 1.530-11 6.2340-9 1.071-11 4.1850-9 7.145-12

0 3.4960-9 1.968-11 1.3210-9 7.437-12 1.1060-9 6.222-12 9.027-10 5.000-12

OH 1.5470-6 5.5769-8 9.5107-7 3.4286-8 8.6994-7 3.1361-8 7.8607-7 2.8337-8

02 6.6346-2 6.6381-2 6.6343-2 6.6376-2 6.6342-2 6.6375-2 6.6340-2 6.6374-2

03 1.885-12 9.975-14 4.988-12 2.639-13 5.962-12 3.154-13 7.302-12 3.863-13

S02

' 3.6729-5 2.4601-5 3.2562-5 1.5075-5 3.1443-5 1.3430-5 3.0021-5 1.1667-5 303 3.0885-6 1.5200-5 7.2443-6 2.4641-5 8.3607-6 2.6238-5 9.7766-6 2.7916-5

n, ra ht 28.869 28.869 28.869 28.869 28.869 28.869 28.869 28.869 PWSE FRACTION 1.0000 0

SOLUTION 2

1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0

NAOH(L) 1.4636-5 1.9760-7 1.8312-5 1.5526-7 1.7149-5 1.5048-7 1.5916-5 1.4590-7

NA2S03(S) 0.000 0 8.706-12 0.000 0 3.293-12 0.000 0 2.756-12 0.000 0 2.251-12

NA2S03 (L) 9.134-10 0.000 0 1.2670-9 0.000 0 1.0730-9 0.000 0 8.827-10 0.000 0

NA2S04(I) 0.000000 9.5478-1 0.000000 9.5554-1 0.000000 9.5574-1 0.000000 9.5598-1

NA2S04IL) 2.5253-1 0.000000 9.2712-1 0.000000 9.3846-1 0.000000 9.4517-1 0.000000

NA2V206IL) 7.4553-1 4.3206-2 7.2595-2 2.908B-2 6.1188-2 2.4537-2 5.4312-2 1.9289-2

NA4V207(S) 1.3921-3 1.9160-7 3.0311-5 1.1376-9 1.5685-5 6.3100-9 7.9940-6 3.1090-9

NA6V208IS) 1.2660-8 0.000 0 6.164-11 0.000 0 1.958-11 0.000 0 5.731-12 0.000 0

V203IS) 1.6650-9 2.999-11 1.036-10 3.271-11 9.95B-U 2.937-11 1.026-10 2.456-11 V2050J 5.3336-4 2.0138-3 2.3226-4 1.5373-2 3.1887-4 1.9721-2 4.9292-4 2.4736-2

N, MOL MT 218.20 146.52 149.44 145.61 148.28 145.32 147.59 144.99 PHASE FRACTKM 1.6456-9 2.7201-8 1.6883-9 2.7666-8 1.9993-8 2.7793-8 2.2441-8 2.7940-8

PURE SPECIES PHASE FRACTIONS (IF ANY) ADDITIONAL PRODUCTS *4104 MERE CONSIDERED BUT WHOSE IOE FRACTION UBS LESS THAN O.lOOOOE-11 FOR ALL ASSI9Q COH1ITI SOLUTM 1 C 04 042 0420 04202 043 04204 0430 0(4

CN 0(2 OM COS CS CS2 C2 04 042

C2H4 04402 04404 045 046 Q43N2043 OHH 0430043 04

C2Q 0460 N-C3H7 I-C3H7 C3HB 1-04704 C3Q2 C4 IK4H10 I-C4H10 C4N2 C5 C6H5 C6H50 C6H6 C6H50H C7H8 (K8H18 I-C8H18 0-C12H9 C12410 HOI HCO MO H2N2 N2S CO m m m N2H4 N2D4 N205 M3 NACN NAO NA2 NA20G NA2Q NA2Q2H2 S 94 » SO

S20 SB V VN VO V02 SOLUTin 2

NAOH(A) NA20(C) PURE SPECIES

NA20IA) NA20IL) NA2S04I IV) NA2V206IS) NA6V208IU V2D3IU V205IS)

C(GR) C7HB(L) CSH18(L) H20(S) H20IL) H2S04IL) VH(S) N2HBS04IS) NAIS) NA

NACNIS) NACN(L) NA02(S) NA2CC3(1) NA2C03I2) NA2C03IL) NA2Q2IA) NA2Q2IB) NA2SI1) NA

NA2SIL)

VQ2(S)

SIS) VQ2(S)S(L) VQ2(L)VIS) VIL) NAV30B4S) NA2V12D31IS) NA2V12D31IL) VO(S) VO

«i

z

QSQi3S
CASE NO. 8701 321 0.17 SULFUR, 10 NA, 0.1 56

P, ATN 1.0000 1.0000 7.0000 7.0000

T, DEG K SOLUTION 1

1172.0 977.0 1172.0 977.0

AR 8.8009-3 8.8010-3 8.8009-3 3.8010-3

CO 3.0930-9 9.522-12 1.1690-9 3.599-12

C02 9.0818-2 9.0818-2 9.0818-2 9.0819-2

H 5.870-12 4.831-15 1.364-12 1.123-15

HNO 1.515-12 1.651-14 2.464-12 2.686-14

HN02 4.1223-9 1.6068-9 1.7740-8 6.9144-9

H403 1.207-11 1.511-11 1.374-10 1.720-10 H02 1.1960-8 9.707-10 1.9450-8 1.5790-9

K2 2.6110-9 1.616-11 9.868-10 6.106-12

H20 9.6875-2 9.6877-2 9.6876-2 9.6877-2

H202 4.817-10 5.487-11 1.2740-9 1.452-10 H2S04 2.711-10 8.1920-9 4.4500-9 9.2960-8

NO 9.4507-5 1.4826-5 9.4504-5 1.4826-5

NQ2 1.0025-6 5.2001-7 2.6521-6 1.3757-6

N2 7.3702-1 7.3707-1 7,3702-1 7.3707-1

N20 5.6021-9 1.0097-9 1.4821-8 2.6714-9

NA 4.546-12 1.474-17 9.864-14 3.843-19

NAOH 3.5140-8 4.614-12 3.2820-9 5.177-13

NA2S04 6.5990-8 1.116-10 9.4440-9 1.594-11 0 3.4960-9 1.968-11 1.3210-9 7.437-12

OH 1.5470-6 5.5769-8 9.5107-7 3.4286-8

02 6.6347-2 6.6382-2 6.6344-2 6.6377-2

03 1.886-12 9.975-14 4.988-12 2.639-13

302 3.6511-5 2.4450-5 3.2361-5 1.4982-5

S03 3.0702-6 1.5106-5 7.1996-6 2.4489-5

N, WL NT 28.869 28.869 28.869 28.869

PHASE FRACTION 1.0000 0 SOLUTION 2

1.0000 0 1.0000 0 1.0000 0

NAOH(L) 2.9117-5 2.0239-7 1.9032-5 I. 5896-7 NA2D(0 1.745-12 0.000 0 0.000 0 0.000 0

NA2S03IS) 0.000 0 9.077-12 0.000 0 3.431-12

NA2S03(L) 3.5932-9 0.000000 1.3606-9 0.000000

NA2S04(I) 0.000000 9.9549-1 0.000000 9.9549-1

NA2S04(L) • 9.9346-1 0.000000 9.9528-1 0.000000

NA2V2064L) 6.4598-3 4.3220-3 4.6882-3 2.9960-3

NA4V2D7(S) 4.7736-5 2.0107-8 2.1144-6 1.2283-9

NA6V208(S) 1.7180-9 0.000 0 4.644-12 0.000 0

V2Q3IS) 3.646-12 2.859-12 6.195-12 3.214-12

V205IL) 1.1677-6 1.9201-4 1.3886-5 1.5104-3

R, HOLNT 142.70 142.48 142.51 142.40 PHASE FRACTION 1.8899-7 2.7249-7 2.6147-7 2.7295-7

PURE SPECIES PHASE FRACTIQ6 (IF ANY) ADDITIONAL PRODUCTS WHICH ICRE CONSIDERED

SOLUTION 1

BUT M4DSE

182 iterations did not satisfy convergence requirements

C CH CK2 CH20 4202 CH3 4204 430 OH

ON QC m COS CS (32 (2 C34 CH

C2H4 C2H402 C2H404 CH C2H6 CH3N2CH3 CHOH 430043 C2N

C20 C3 C3H60 N-C3H7 I-C3H7 C3HB 1-C3H70H C3Q2 C4

N-C4H10 I-C4H10 C4N2 C5 C6H5 C6H50 C6H6 C6H50H C7HB

N-C8H18 1-0418 0-C12H9 C12H10 HCN HOD HCO H2N2 H2S NCO m m N43 N03 N2H4 N2D4 N2D5 N3 NAH m NA2 NA2C3C NA20 NA2Q2C S 91 91

S2 S20 SB V VN W VQ2 SOLUTION 2

0.1000CE-11 FOR ALL ASSI9B 00*111

NAOH (A) NA204A) NA20(L) NA2S044IV) NA2V2D64S) NA6V20B(L) V203(L) V205(S) PURE SPECIES

C(ER) C7H84L) C8H184L) H2D(S) H20(L) H2S04(L) WHS) N2HBS044S) NA(S) NA

NA044S) NA044L) NAQ2(S) NA2C03I1) NA2C03(2) NA2D33(L) NA2Q2(A) NA2D2(B) NA2SI1) NA

NA2S4L) SIS) S(L) V(S) V(L) NAV3081S) NA2V12031 (S) NA2V1203KL) VO(S) W

WEIS) VQ2(S) WE(L)

H 2.000000 0 1.000000 0.000000 0.000000 00 0.000000 0.01000000 0.00 6 298.150 0 0.00000

£

51
CASE NO. 9701 122 0.11 SUUTJR, 0.1 NA, 1.0 V PPM THE = 0.609 SEE 57

P, ATM 1.0000 1.0000 7.0000 7.0000 10.000 10.000 15.000 15.000

T, DEB K SOLUTION 11172.0 977.0 1172.0 977.0 1172.0 977.0 1172.0 977.0

AR 8.9009-3 8.9009-3 8.8009-3 8.8010-3 8.9009-3 8.8010-3 8.8009-3 8.8010-3

CO 3.0930-9 9.522-12 1.1690-9 3.599-12 9.783-10 3.011-12 7.988-10 2.459-12

C02 9.0818-2 9.0819-2 9.0819-2 9.0819-2 9.0819-2 9.0619-2 9.0619-2 9.0620-2 H 5.370-12 4.831-15 1.364-12 1. 123-15 1.044-12 8.591-16 7.702-13 6.338-16 HO 1.515-12 1.651-14 2.464-12 2.686-14 2.694-12 2.936-14 2.981-12 3.249-14

1^02 4.1223-9 1.6068-9 1.7740-0 6.9143-9 2.3180-8 9.0349-9 3.1418-9 1.2246-8

-NQ3 1.207-11 1.511-11 1.374-10 1.720-10 2.146-10 2.686-10 3.562-10 4.459-10

H02 1.1960-8 9.707-10 1.9450-8 1.5790-9 2.1260-8 1.7260-94.3530-8 1.9100-9

H2 2.6110-9 1.616-11 9.868-10 6.106-12 8.256-10 5.109-12 6.741-10 4.172-12

H20 9.6876-2 9.6877-2 9.6876-2 9.6878-2 9.6877-2 9.6878-2 9.6877-2 9.6878-2

H202 4.817-10 5.487-11 1.2740-9 1.452-10 1.5230-9 1.735-10 1.8650-9 2.125-10

H2S04 2.729-10 8.2480-9 4.4810-9 9.3600-8 7.3880-9 1.4240-7 1.2960-0 2.2720-7

NO 9.4506-5 1.4826-5 9.4503-5 1.4825-5 9.4503-5 1.4825-5 9.4502-5 1.4825-5

NQ2 1.0024-6 5.2000-7 2.6521-6 1.3757-6 3.1698-6 1.6442-6 3.8821-6 2.0137-6

N03 1.257-13 2.780-14 8.801-13 1.946-13 1.257-12 2.779-13 1.806-12 4.169-13

N2 7.3702-1 7.3707-1 7.3702-1 7.3707-1 7.3702-1 7.3707-1 7.3702-1 7.3707-1

N20 5.6021-9 1.0097-9 1.4821-8 2.6714-9 1.7715-8 3.1929-9 2.1696-8 3.9105-9

NAQH 2.446-10 5.007-13 9.383-11 1.455-13 7.850-11 1.098-13 6.400-11 7.789-14

NA2S04 3.217-12 1.323-12 7.774-12 1.268-12 8.972-12 1.097-12 1.046-11 8.821-13

0 3.4960-9 1.968-11 1.3210-9 7.437-12 1.1060-9 6.222-12 9.027-10 5.000-12

OH 1.5470-6 5.5769-8 9.5107-7 3.4286-8 8.6994-7 3.1361-8 7.8607-7 18337-8

02 6.6346-2 6.6381-2 6.6343-2 6.6376-2 6.6342-2 6.6375-2 6.6340-2 6.6374-2

03 1.885-12 9.975-14 4.988-12 2.639-13 5.962-12 3.154-13 7.302-12 3.863-13

SQ2 3.6745-5 2.4617-5 3.2582-5 1.5004-5 3.1462-5 1.3438-5 3.0040-5 1.1674-5

S03 3.0899-6 1.5210-5 7.2487-6 2.4657-5 8.3659-6 2.6254-5 9.7828-6 2.7933-5

n, MOL WT 28.869 28.869 28.869 28.869 28.869 28.869 28.869 29.869 PHASE FRACTION 1.0000 0 SOLUTION 2

1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0

NAOH(L) 2.0265-7 2.1963-8 5.4418-7 4.4681-8 6.5040-7 4.8144-0 7.9530-7 5.1248-8

NA2S03IL) 0.000 0 0.000 0 1.120-12 0.000 0 1.545-12 0.000 0 2.205-12 0.000 0 NA2S04(I) 0.000000 1.1804-2 0.000000 7.9189-2 0.000000 9.7896-2 0.000000 1.1800-1 NA2S040J 4.8431-5 0.000000 8.1926-4 0.000000 1.3507-3 0.000000 2.3616-3 0.000000

NA2V2D6(l) 2.1132-1 2.0706-1 2.1614-1 1.2475-1 2.1602-1 1.0191-1 11525-1 7.7409-2

NA4V2071S) 7.5642-8 1.1344-4 7.9696-8 4.0400-9 7.9648-8 2.6829-9 7.9112-0 1.5394-9

V2H3IS) 2.4630-6 1.1630-8 3.4930-7 1.6940-9 2.4440-7 1.1920-9 1.6290-7 7.989-10 V2050J 7.8863-1 7.8114-1 7.8304-1 7.9606-1 7.8263-1 8.0019-1 7.823B-1 8.0457-1

H, HL NT 194.98 194.24 195.24 186.46 195.21 184.30 195.13 181.98 PHASE FRACTION 1.2301-8 1.2447-8 1.2310-8 1.3358-8 1.2317-8 1.3635-6 1.2329-8 1.3946-0

PURE SPECIES PHASE FRACTIONS (IF ANY) ADDITIONAL PRODUCTS WICH MERE CONSIDERED BUT WSE HU FRACTIONS tERE LESS THAN 0.10000E-11 FOR AU. AS6I9ED COWITI

SOLUTION l C CH OB CH20 0EQ2 06 0E» CH30 OH 01 CN CM2 cm COS CS CS2 C2 (3

C2H2 C2 0+4 0+402 0+404 06 C2H6 QOEDC 060+ CH30CH3 ca C2 C20 C3 C3H6Q N-C3H7 I-C3H7 C3W 1-C3H70H C3Q2 C4 C4 N-C4H10 I-C4H10 C4N2 13 C6H5 C6+60 C6H6 C6H50H C7VB C8 N-Ca+18 I-C8H18 0-C1W C12H10 HOI HCO HCO K3C H2S N

(CO m HE IK K2+4 N204 N2Q5 N3 NA NA

NAH m NA2 NA2C2N2 NA20 NA2Q2H2 S 91 91 SO

S2 S20 S8 V VN VO VQ2

SOLUTION 2 NAQH (A) NA20IC) NAZI (A) NA20(L) NA2SQ3(S) NA2SD4IIV) NA2V2061S) NA6V2O0(S) NA6V20B(L) V2 VZS(S)

PURE SPECIES

C(GR) C7H8(L) C8H1B(L) H20IS) K2D(L) NAOI(S) NAOKU NA02(S) NA2C03U) NA2C03(2)

NA2SIL) SIS) S(U VIS) V(L) VQ2(S) VQ2(S) mu

H2S04(L) VN(S) M2HBS04(S) NA(S) NA

HA2C03 (U NA2D2IA) NA2Q2IB) NA2SI1) NA NAV30B1S) NA2V1203KS) NA2V12D3KL) VO(S) VO
58

CASE NO. 8701 222 0.11 SULFUR, 1.0 ftt, l.o v pm the = 0.749 SEC

P, ATN 1.0000 1.0000 7.0000 7.0000 10.000 10.000 15.000 15.000

T, DEG K 1172.0 977.0 1172.0 977.0 1172.0 977.0 1172.0 977.0 SOLUTION 1 AR 8.8009-3 8.8009-3 8.8009-3 8.8010-3 8.8009-3 8.8010-3 8.8009-3 8.8010-3

CO 3.0930-9 9.522-12 1.1690-9 3.599-12 9.783-10 3.011-12 7.988-10 2.459-12

C02 9.0818-2 9.0819-2 9.0819-2 9.0819-2 9.0819-2 9.0819-2 9.0819-2 9.0819-2

H 5.370-12 4.831-15 1.364-12 1.123-15 1.044-12 8.591-16 7.702-13 6.338-16 mo 1.515-12 1.651-14 2.464-12 2.686-14 2.694-12 2.936-14 2.981-12 3.249-14

HN02 4.1223-9 1.6*768-9 1.7740-8 6.9144-9 2.3180-8 9.0349-9 3.1418-8 1.2246-9 *03 1.207-11 1.511-11 1.374-10 1.720-10 2.146-10 2.686-10 3.562-10 4.459-10 H02 1.1960-8 9.707-10 1.9450-8 1.5790-9 2.1260-8 1.7260-9 2.3530-8 1.9100-9

H2 2.6110-9 1.616-11 9.868-10 6.106-12 8.256-10 5.109-12 6.741-10 4.172-12

H2Q 9.6876-2 9.6877-2 9.6876-2 9.6878-2 9.6876-2 9.6878-2 9.6877-2 9.6878-2

H2D2 4.817-10 5.487-11 1.2740-9 1.452-10 1.5230-9 1.735-10 1.8650-9 2.125-10

H2S04 2.728-10 8.2450-9 4.4790-9 9.3550-8 7.3850-9 1.4230-7 1.2950-8 12710-7

Ifl 9.4506-5 1.4826-5 9.4504-5 1.4825-5 9.4503-5 1.4825-5 9.4502-5 1.4825-5 HQ 1.0024-6 5.2000-7 2.6521-6 1.3757-6 3.1698-6 1.6442-6 3.8821-6 10137-6

N03 1.257-13 2.780-14 8.801-13 1.946-13 1.257-12 2.779-13 1.886-12 4.169*13

N2 7.3702-1 7.3707-1 7.3702-1 7.3707-1 7.3702-1 7.3707-1 7.3702-1 7.3707-1

N20 5.6021-9 1.0097-9 1.4821-8 2.6714-9 1.7715-8 3.1929-9 2.1696-8 3.9105-9

NA 1.527-12 1.104-17 6.554-14 3.033-19 3.391-14 1.592-19 1.SB6-14 7.671-20

NAQH 1.1810-8 3.456-12 2.1800-9 4.087-13 1.4740-9 2.803-13 9.344-10 1.830-13 NA2S04 7.4950-9 6.302-11 4.1960-9 9.999-12 3.1630-9 7.151-12 2.2290-9 4.868-12

0 3.4960-9 1. 968-11 1.3210-9 7.437-12 1.1060-9 6.222-12 9.027-10 5.080-12

OH 1.5470-6 5.5769-8 9.5107-7 3.4286-8 8.6994-7 3.1361-8 7.8607-7 2.8337-8

02 6.6346-2 6.6381-2 6.6343-2 6.6376-2 6.6342-2 6.6375-2 6.6340-2 6.6374-2

03 1.885-12 9.973-14 4.988-12 2.639-13 5.962-12 3.154-13 7.302-12 3.863-13

SQ2 3.6737-5 2.4608-5 3.2571-5 1.5077-5 3.1451-5 1.3431-5 3.0029-5 1.1668-5

503 3.0892-6 1.5204-5 7.2462-6 2.4645-5 8.3629-6 2.6241-5 9.7792-6 2.7918-5

It, NOL NT 28.869 28.869 28.869 28.869 28.869 28.869 28.869 28.869 PHASE FRACTION 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0

SOLUTION 2 NAOH(L) 9.7828-6 1.5160*7 1.2644-5 1.2549-7 1.2213-5 1.2293-7 1.1612-5 1.2043-7

NA2SC3(S) 0.000 0 5.126-12 0.000 0 2.152-12 0.000 0 1.839-12 0.000 0 1.534-12

NA2SQ3(L) 4.081-10 0.000 0 6.044-10 0.000 0 5.446-10 0.000 0 4.700-10 0.000 0

NA2S041I) 0.000000 5.6216-1 0.000000 6.2437-1 0.000000 6.3789-1 0.000000 6.5138-1 NA2S04(U 1.1284-1 0.000000 4.4214-1 0.000000 4.7611-1 0.000000 5.0330-1 0.000000

NA2V206U.) 8.8500-1 4.0571-1 5.5402-1 2.0765-1 5.1848-1 1.6427-1 4.8832-1 1.2096-1 NMV207(S) 7.3824-4 1.0591-6 1.1029-4 5.3058-8 6.7410-5 2.8192-8 3.8263-5 1.32B2-8

NA6V20B1S) 2.9990-9 0.000 0 1.069-10 0.000 0 4.269-11 0.000 0 1.460-11 0.000 0 V2D3IS) 4.4230-9 4.784-10 1.6590-9 3.574-10 1.6640-9 2.947-10 1.7330-9 1261-10

V2fl5(L) 1.4172-3 1.2125-2 3.7178-3 1.6797-1 5.3272-3 1.7784-1 8.3250-3 12766-1

H, IQ, NT 232.33 184.63 198.61 169.87 195.05 166.65 192.10 163.42 PHASE FRACTION 1.3865-8 2.8093-8 2.2050-8 3.2746-8 2.3479-0 3.3969-8 14765-8 3.5284-8

PURE SPECIES PTCSE FRACTIONS (IP ANY) ADDITIONAL PRODUCTS MICH MERE CONSIDERED BUT HOSE *L£ FRACTIONS ICRE LESS THAN 0.100006-11 FOR ALL ASSI9ED C0WIT1

SOLUTION 1 C 01 0(2 0120 CH2Q2 013 CH20H 0130 OH

CN 0(2 OK COS cs CS2 C2 cat C2H2

C2H4 C2H4Q2 C2H4Q4 C20 C2H6 CH2N2CK3 C2H50H CH30CH3 C2N

C20 C3H60 N-C3H7 I-C3H7 C3HB 1-C3H70H C3Q2 C4

N-C4H10 I-C4H10 C4N2 C5 C6H5 C6H50 C6H6 C6160H C7HB

N-C8H18 I-C8H18 0-C12H9 C12M10 HCN HCO HCO H2N2 H2S

ICO m m M3 m N2D4 N205 N3 NACN

NAO NA2 NA2QC NA20 NA2Q2H2 S SH SN SO

S20 SB V VN m

SOLUTION 2

NAOH(A) NA20(C) PURE SPECIESNA201A) NA201L) NA2S041IV) NA2V2061S) NA6V208(L) V203IL) V2051S)

C(GR) C7HB1L) CSHIB(L) H20(S) H201L) H2S041L) HMS) N2HBS041S) NA(S) NA

NACN(S) NACN(L) NAQ2IS) NA2C03(1) NA2CQ3I2) NA2CQ31L) HA2021A) NA2Q21B) NA2S11) m

NA2S(L) W2(S)

SIS) VQ2(S)

S(L) W21L)

VIS) V(L) NAV3081S) NA2V12U31 (S) NA2V12D3KL) VO(S)

*

w
CASE M). 8701 322 0.1Z SUFU?, 10 NA, 1.0 V PPM singular «atrix, iteration 30 variable 7

P, ATH 1.0000 1.0000

T, DEG K 1172.0 977.0 SOLUTION 1

Afi 8.8009-3 8.8010-3

CO 3.0930-9 9.522-12

C02 9.0817-2 9.0818-2

H 5.870-12 4.831-15 HO 1.515-12 1.651-14 H02 4.1223-9 1.6068-9 H03 1.207-11 1.511-11 H02 1.1960-8 9.707-10

H2 2.6110-9 1.616-11 H20 9.6875-2 9.6876-2

H2Q2 4.817-10 5.487-11 H2S04 2.712-10 8.1940-9

Id 9.4507-5 1.4826-5

NQ2 1.0025-6 5.2001-7

N2 7.3702-1 7.3707-1 ICO 5.6021-9 1.0097-9

.NA 4.413-12 1.443-17

IttOH 3.4110-8 4.519-12

NA2S04 6.2190-8 1.071-10

0 3.4960-9 1.968-11 OH 1.5470-6 5.5769-8

02 6.6347-2 6.6382-2

03 1.886-12 9.975-14

S02 3.6521-5 2.4456-5

303 3.0710-6 1.5110-5

It, HOL NT 28.869 28.869

PHASE FRACTW 1.0000 0 1.0000 0 SOLUTin 2

NAOH(L) 2.8263-5 1.9820-7

NA20IC) 1.644-12 0.000 0

NA2S03IS) 0.000 0 8.707-12

NA2SQ3IL) 3.3865-9 0.000000

NA2S04(I) 0.000000 9.5494-1 NA2S040J 9.3631-1 0.000000

NA2V206IL) 6.3207-2 4.3063-2

NA4V207 (S) 4.4009-4 1.9213-7

NA6V20B(S) 1.4925-8 0.000000

V203IS) 3.787-11 2.971-11

V205(t) 1.2127-5 1.9949-3

N, ML NT 148.54 146.50 PHASE FRACTION 1.9322-7 2.7299-7

PURE SPECIES PHASE FRACTIONS (IF AND

ADDITIONAL PRODUCTS MUCH *F£ CONSIDERED BUT MDSE HIE FRACTIONS MERE LESS THAN O.IOOOOE-U FOR AU. ASSIBO COWITI

SQLUTIIM

C

1 CH OC CH20 CH202 0(3 CH2CK CH30 CM n CK2 CM COS CS CS2 C2 0( OC

0(4 0(402 0(404 Ofi 0(6 CH3N2CH3 OfiDH CH30CH3 Oi

C20 C3 C3H60 IK3H7 I-C3H7 C3HB 1-C3H70H C302 C4

N-C4H10 I-C4H10 C4N2 C5 Cilfi C6H5D C6H6 C6H50H C7HB

N-CSH18 I-C8H18 0-C12H9 C12H10 ICN HCO HCO H2N2 H2S MX Mt MC MB MB m N204 N205 M3 m NAO NA2 NA2C2N2 NA20 NA2Q2K2 S SH SN

S2SOLUTin

S2D

2

S8 V n VO m

59

NAOH(A) NA20(A) PURE SPECIESHA20(L) NA2S04( IV) NA2V206IS)

C(GR) C7HB(U C8H18(L) K20(S) H20IL) NACN(S) NAOt(L) NAQ2IS) NA2C03I1) NA2CU3I2)

NA2SIL)

V02(S)

SIS) W2IS)S(L) VQ2IL)

VIS) VIL)

NA6V20BIL) V2D3IL) V205IS)

H2S04IL) WS) N2HBS04IS) NA(S) NA

NA2CQ3IL) NA2Q2IA) NA2Q2IB) NA2SI1) NA

NAV30BIS) NA2V12U31 IS) NA2V12031 (L) WS) VO

as
60

CASE NO. 8701 123 0.11 SULFUR, 0.1 NA, 10 V PPH TINE = 0.598 SEE

P, ATH 1.0000 1.0000 7.0000 7.0000 10.000 10.000 15.000 15.000

T, DEB X SOLUTION 1

1172.0 977.0 1172.0 977.0 1172.0 977.0 1172.0 977.0

AR 3.8009-3 8.8010-3 8.8009-3 8.8010-3 8.8009-3 8.9010-3 8.8009-3 8.8010-3

'CO 3.0930-9 9.522-12 1.1690-9 3.599-12 9.783-10 3.011-12 7.988-10 2.459-12

C02 9.0818-2 9.0818-2 9.0818-2 9.0619-2 9.0818-2 9.0819-2 9.0818-2 9.0819-2

H 5.870-12 4.831-15 1.364-12 1.123-15 1.044-12 9.591-16 7.702-13 6.338-16 HC 1.315-12 1.651-14 2.464-12 2.686-14 2.694-12 2.936-14 2.981-12 3.249-14

F«02 4.1223-9 1.6068-9 1.7740-8 6.9144-9 2.3181-8 9.0350-9 3.1419-8 1.2246-8 FN03 1.207-11 1.511-11 1.374-10 1.720-10 2.146-10 2.686-10 3.562-10 4.459-10

H02 1.1960-8 9.707-10 1.9450-8 1.5790-9 2.1260-8 1.7260-9 2.3530-8 1.9100-9

H2 2.6110-9 1.616-11 9.868-10 6.106-12 8.256-10 5.109-12 6.741-10 4.171-12

H20 9.6873-2 9.6876-2 9.6876-2 9.6877-2 9.6876-2 9.6877-2 9.6876-2 9.6877-2

H2D2 4.817-10 5.487-11 1.2740-9 1.452-10 1.5230-9 1.735-10 1.8650-9 2.125-10

H2S04 2.729-10 8.2480-9 4.4810-9 9.3600-8 7.3880-9 1.4240-7 1.2960-8 2.2720-7

NO 9.4507-5 1.4826-5 9.4504-5 1.4828-5 9.4503-5 1.4825-5 9.4503-5 1.4825-5 NQ2 1.0025-6 5.2001-7 2.6521-6 1.3757-6 3.1699-6 1.6443-6 3.8822-6 2.0138-6

N03 1.257-13 2.780-14 8.801-13 1.946-13 1.257-12 2.779-13 1.886-12 4.169-13

N2 7.3702-1 7.3707-1 7.3702-1 7.3707-1 7.3702-1 7.3707-1 7.3702-1 7.3707-1

N20 5.6021-9 1.0097-9 1.4821-8 2.6714-9 1.7715-8 3.1930-9 2. 1696-8 3.9105-9

NAOH 7.065-11 1.431-13 2.678-11 4.476-14 2.239-11 3.447-14 1.825-11 2.502-14

0 3.4960-9 1.968-11 1.3210-9 7.437-12 1.1060-9 6.222-12 9.027-10 5.080-12

OH 1.5470-6 5.5769-8 9.5107-7 3.4286-6 8.6994-7 3.1361-6 7.8607-7 2.8337-8

02 6.6347-2 6. 6382-2 6.6344-2 6.6377-2 6.6343-2 6.6376-2 6.6341-2 6.6375-2

03 1.886-12 9.975-14 4.988-12 2.639-13 5.962-12 3.154-13 7.302-12 3.863-13

S02 3.6745-5 2.4617-5 3. 2582-5 1.5084-5 3.1462-5 1.3438-5 3.0040-5 1.1674-5

S03 3.0699-6 1.5210-5 7.2487-6 2.4657-5 8.3659-6 2.6254-5 9.7828-6 2.7933-5

H, flOL MT 28.869 28.869 28.869 28.869 28.869 28.869 28.869 28.869

PHASE FRACTION 1.0000 0 SOLUTION 21.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0

NAOH(L) 5.8534-8 6.2772-9 1.3529-7 1.3743-8 1.8549-7 1.5121-8 2.2683-7 1.6462-8

NA2S04II) 0.000000 9.6415-4 0.000000 7.4920-3 0.000000 9.6567-3 0.000000 1.2178-2

NA2S04IL) 4.0406-6 0.000000 6.6713-5 0.000000 1.0986-4 0.000000 1.9212-4 0.000000 NA2V206(U 2.1867-2 2.1173-2 2.1981-2 1.4500-2 2.1955-2 1.2288-2 2.1888-2 9.7104-3

NA4V2D7IS) 6.530-10 9.475-11 6.600-10 4.444-11 6.5B4-10 3.191-11 6.544-10 1.992-11

7203(S) 3.0540-6 1.4560-8 4.3630-7 2.0610-9 3.0540-7 1.4570-9 2.0360-7 9.712-10

7205 IL) 9.7813-1 9.77B6-1 9.7795-1 9.7801-1 9.7794-1 9.7806-1 9.7792-1 9.7811-1

11, fl. NT 183.24 183.15 183.24 182.48 183.24 182.26 183.23 182.00 PHASE FRACTION 1.2300-7 1.2312-7 1.2301-7 1.2393-7 1.2302-7 1.2420-7 1.2303-7 1.2452-7 PURE SPECIES PHASE FRACTIONS (IF ANY) ADDITIONAL PRODUCTS WHICH MERE CONSIDERED BUT WCSE HOLE FRACTIONS ICRE LESS THAN 0.100006-11 FOR ALL ASSIGNED C0CIT1

SOLUTION 1 C CH CH2 CH20 CH2Q2 06 ran CH30 cm

CN CN2 QM COS (3 CS2 C2 31 312

C2H4 C2H4Q2 C2H404 36 316 CH3K2CH3 360H CH30CH3 31

C20 C3H60 N-C3H7 I-C3H7 Of 1-C3H70H C3Q2 C4

N-C4H10 I-C4H10 C4N2 (3 C6H5 C6HSQ C6H6 C6H50H C7W

N-CSH18 I-C8H18 (K1219 ciauo to HCO HCO H2N2 H2S

fCD m WC m m N204 N205 N3 NA NAH NAO NA2 NA2E2N2 NA20 NA2Q2H2 NA2S04 S 91

SO S2 S20 S8 V VN 70 702 soujTin 2 NAOH (A) NA20IC) NA20(A) NA20UJ NA2S03IS) NA2SQ3(L) NA2S04(IV) NA2V206(S) NA6720B(S) 7223 (U V2Q5(S) PURE SPECIES

C(GR) C7HBIL) C8H18UJ H2Q(S) K20IL) K2S04(U (M(S) NMS04IS) NA(S) NAOt(S) NAOI(L) NAQ2(S) NA2C03(1) NA2C23(2) NA2C03IL) NA2Q2(A) NA2Q2IB) NA2S11)

NA2S(L) SIS) S(L) V(S) 7(L) NAV30BIS) NA2V12031 (S) NA2V12D3KL) INKS) 702 (S) 7Q2(S) VU2(L)

***82RRe
61

CASE HO. 8701 223 0.1Z SULFUR, 1.0 NA, 10 V PPH TIK = 0.603 SEC

P, ATM 1.0000 1.0000 7.0000 7.0000 10.000 10.000 15.000 15.000

T, DG K 1172.0 977.0 1172.0 977.0 1172.0 977.0 1172.0 977.0

SOLUTION 1 W 8.8009-3 8.8010-3 8.8009-3 8.8010-3 8.8009-3 8.9010-3 8.8009-3 8.8010-3

CO 3.0930-9 9.522-12 1.1690-9 3.599-12 9.783-10 3.011-12 7.988-10 2.459-12

C02 9.0817-2 9.0818-2 9.0818-2 9.0819-2 9.0818-2 9.0819-2 9.0818-2 9.0819-2

H 5.870-12 4.831-15 1.364-12 1.123-15 1.044-12 8.591-16 7.702-13 6.333-16

Hfl 1.515-12 1.651-14 2.464-12 2.686-14 2.694-12 2.936-14 2.981-12 3.249-14

HN02 4.1223-9 1.6068-9 1.7740-8 6.9144-9 2.3181-8 9.0350-9 3.1419-8 1.2246-8 W03 1.207-11 1.511-11 1.374-10 1.720-10 2.146-10 2.686-10 3.562-10 4.459-10 m2 t. 1960-8 9.707-10 1.9450-8 1.5790-9 2.1260-8 1.7260-9 2.3530-8 1.9100-9

H2 2.6110-9 1.616-11 9.868-10 6.106-12 8.256-10 5.109-12 6.741-10 4.171-12

H20 9.6875-2 9.6876-2 9.6876-2 9.6877-2 9.6876-2 9.6877-2 9.6876-2 9.6877-2

H202 4.817-10 5.487-11 1.2740-9 1.452-10 1.5230-9 1.735-10 1.8650-9 2.125-10

H2S04 2.729-10 8.2480-9 4.4810-9 9.35B0-6 7.3800-9 1.4230-7 1.2960-8 2.2710-7

NO 9.4507-5 1.4826-5 9.4504-5 1.4826-5 9.4504-5 1.4825-5 9.4503-5 1.4825-5 NQ2 1.0025-6 5.2001-7 2.6521-6 1.3757-6 3.1698-6 1.6443-6 3.8822-6 2.0138-6

NQ3 1.257-13 2.780-14 8.801-13 1.946-13 1.257-12 2.779-13 1.886-12 4.169-13

H2 7.3702-1 7.3707-1 7.3702-1 7.3707-1 7.3702-1 7.3707-1 7.3702-1 7.3707-1

H2D 5.6021-9 1.0097-9 1.4821-8 2.6714-9 1.7715-8 3.1930-9 2.1696-8 3.9105-9

HAOH 2.513-10 5.009-13 9.493-11 1.456-13 7.931-11 1.098-13 6.457-11 7.790-14

NA2S04 3.396-12 1.324-12 7.957-12 1.269-12 9. 158-12 1.098-12 1.065-11 8.820-13

0 3.4960-9 1.968-11 1.3210-9 7.437-12 1.1060-9 6.222-12 9.027-10 5.000-12

OH 1.5470-6 5.5769-8 9.5107-7 3.4286-8 oo 13.1361-8 7.8607-7 2.8337-8

02 6.6347-2 6.6382-2 6.6344-2 6.6377-2 6.6343-2 6.6376-2 6.6341-2 6.6375-2

03 1.886-12 9.975-14 4.908-12 2.639-13 5.962-12 3.154-13 7.302-12 3.863-13

S02 3.6745-5 2.4616-5 3.2582-5 1.5080-5 3.1462-5 1.3434-5 3.0039-5 1.1669-5 303 3.0899-6 1.5209-5 7.2487-6 2.4651-5 8.3659-6 2.6246-5 9.7827-6 2.7923-5

H, WL MT 28.869 28.869 28.869 28.869 28.869 28.869 28.869 28.869

f=mSE FRACTION 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0

SOLUTION 2

NAOH(L) 2.0820-7 2.1969-8 5.5055-7 4.4693-8 6.5710-7 4.8157-8 8.0248-7 5.1255-8 NA2SG30J 0.000 0 0.000 0 1.146-12 0.000 0 1.577-12 0.000 0 2.245-12 0.000 0

NA2S041I) 0.000000 1.1810-2 0.000000 7.9213-2 0.000000 9.7918-2 0.000000 1.1801-1 HA2S040J 5.1122-5 0.000000 8.3857-4 0.000000 1.3787*3 0.000000 2.4044-3 0.000000

NA2V206 (L) 2.2047-1 2.0715-1 2.2011-1 1.2481-1 2.1950-1 1.0196-1 2.1830-1 7.7428-2

NA4V2071S) 8.3303-8 1.1355-8 8.3073-8 4.0449-9 9.2609-8 2.6855-9 8.1686-8 1.5401-9

V2Q3IS) 2.4340-6 1.1630-8 3.4750-7 1.6940-9 2.4330-7 1.1920-9 1.6220-7 7.989-10 V2Q50J 7.7947-1 7.8104-1 7.7905-1 7.9598-1 7.7912-1 8.0012-1 7.7930-1 8.0457-1

H, NL MT 195.54 194.25 195.49 186.46 195.43 184.30 195.31 181.98 PHASE FRACTION 1.2301-7 1.2447-7 1.2311-7 1.3358-7 1.2317-7 1.3635-7 1.2330-7 1.3946-7

PURE SPECIES PHASE FRACTIONS (IF ANY) ADDITIONAL PRODUCTS WHICH MERE CONSIDERED BUT HOSE Ifli FRACTIONS MERE LESS THAN O.lOOOOE-11 FOR All ASSIBED COKJITI SOLUTION 1 C 01 00 OCO 01202 013 CH20H OCO OH

CN CN2 CM COS - CS CS2 C2 Ol 012

C2H4 C2H4Q2 01404 CM 016 CH3N2CH3 OSH CH30CH3 Ol

C2Q C3 C3H60 IK3H7 I-C3H7 C3HB 1-C3H7W C302 C4

N-C4H10 I-C4H10 C4N2 C5 CMS C6H5D C6H6 C6H5DH C7HB N-C8H18 I-C8H18 0-C12H9 COHO mx mo nco H3C H2S NCO M M2 M3 IGH4 H204 K205 N3 NA NAN NAO NA2 NA2C2N2 NA2D NA2Q2H2 S . SH SN

S2 S2D S8 V W VO m

SOLUTION 2

NAOH(A) NA20IC) NA20(A) NA2Q(U NA2S03IS) NA2S041IV) NA2V206(S) NA6V20B1S) NA6V208(U

V2051S) PUE SPECIES

C(SR) C7HB1L) CSHIB(L) H2D (S) H20(L) H2S04IL) HHS) N2HBS04IS) NA(S) NA NAQKS) NAOI(L) NAQ21S) NA2C03(1) NA2C03I2) NA2C03(L) HA2Q2IA) NA2H2IB) NA2S11) NA

NA2S1L) SIS) S1U VIS) V1L) NAV308(S) HA2V12D3KS) NA2V12D3KL) W(S) VO

V02(S) V02(S) V02IU

3

R
CASE NO. 3701 323 0.1Z SULFUR, 10 NA, 10 V PPM Osingular utrix, iteration 30 variable 1

P, ATM 1.0000 1.0000

T, DEG K 1172.0 977.0 SOLUTION 1 AR 8.8009-3 8.8010-3

CO 3.0930-9 9.521-12

C02 9.0817-2 9.0817-2 H 5.870-12 4.331-15 ne 1.515-12 1.651-14 W02 4.1224-9 1.6068-9 tH03 1.207-11 1.511-11 H02 1.1960-8 9.708-10

H2 2.6110-9 1.615-11 H20 9.6874-2 9.6876-2

H202 4.817-10 5.487-11 H2S04 2.719-10 8.2150-9

NO 9.4507-5 1.4826-5

NQ2 1.0025-6 5.2002-7

N2 7.3702-1 7.3707-1 N20 5.6022-9 1.0098-9

NA 3.102-12 1.107-17 NAOH 2.3990-8 3.465-12

NA2S04 3.0800-8 6.312-11

0 3.4960-9 1.968-11 OH 1.5470-6 5.5769-8

02 6.6348-2 6.6383-2

03 1.886-12 9.975-14

SQ2 3.6618-5 2.4519-5

S03 3.0792-6 1.5149-5

N, 10. NT 28.869 28.869 PmSE FRACTION 1.0000 0 1.0000 0 SOLUTION 2 NAOH(L) 1.9865-5 1.5199-7

NA2S03(S) 0.000 0 5.133-12

NA2S03(L) 1.6773-9 0.000000 NA2S04U) 0.000000 5.6300-1

NA2S04(L) 4.6376-1 0.000000

NA2V206(L) 5.3418-1 4.0009-1

NA4V2B7(S) 1.8373-3 1.0628-6

NA6V2Q8IS) 3.0778-8 0.000000

V2031S) 6.478-10 4.752-10

V205(L) 2.0747-4 3.1912-2

H, ML NT 196.74 184.56 PHASE FRACTION 2.2938-7 2.8147-7

PURE SPECIES PHASE FRACTIONS (IF ANY) ADDITIONAL PRODUCTS MICH MERE CONSIDERED BUT HOSE HOLE FRACTIONS MERE LESS THAN 0.10000E-U FOR AU. ASSI9ED COflTI

SOLUTION

C

1 CH CH2 060 0602 00 O60H OOO 014 01 CN (36 ON COS CS CS2 (2 C2H 06 C2 C2H4 C2H4G2 C2B404 Ofi C2h6 00600 C2H50H OOOOO ca

C20 C3 C3H60 N-C3H7 I-C3H7 C3HB 1-C3H70H C3Q2 C4 C4 N-C4H10 I-C4H10 C4N2 (3 C6H5 C6H50 C6H6 C6H5DH C7HB C8 N-C8H18 I-C8H18 0-C12H9 COHO HOI HDD NCO H3C H2S N

ICO IN IN2 NO ND3 N2H4 N204 N205 W NA NAH NAO NA2 NA2C2K2 NA20 NA2Q2H2 S SH 91 SO

S2 S20 SB V W VO VQ2

SOLUTION 2

NAOH(A) NA20(C) NA20(A) NA2D(L) NA2S04(IV) NA2V206(S) NA6V208(L) V2D3(L) V205IS)

PU€ SPECIES

C(GR) C7HB(L) C8H18(L) 160 (S) H20(L) H2S04IL) WMS) N2HBS04(S) NA(S) NA NAQNS) NADKL) NAQ2IS) NA2C03(1) NA2CC3 (2) NA2C03(L) NA2Q2(A) NA2Q2(B) NA2SU) NA

NA2SIL) SIS) S(L) VIS) V(L) NAV308(S) NA2V12U3KS) NA2V1203KL) VO(S) VO

VQ2(S) VQ2(S) VQ2(U

STOP
V1SWF V-NA SYSTEHS CORROSION TKORY 01/87

SOLN 1 GASES

50LN 2 V205(L) V203IL) V204 (L) SOLN 2 NA2S03(L) NA2S04(L) NAOHIL) SOLN 2 NA20IL) NA2V206IS) NA4V207IS) NA6V208IS)

CASE NO. 8701 131 1.02 SULFUR, 0.1 NA, 0.1 V PPM

P, ATN 1.0000 1.0000 5.0000 5.0000 7.0000 7.0000 10.000 10.000

T, DE6 K

SOLUTION 1

1172.0 977.0 1172.0 977.0 1172.0 977.0 1172.0 977.0

AR 8.8043-3 8.8048-3 8.8044-3 8.8052-3 8.8045-3 8.8052-3 8.8045-3 8.8053-3

CO 3.0470-9 9.383-12 1.3630-9 4.198-12 1.1520-9 3.548-12 9.638-10 2.969-12

C02 9.0030-2 9.0036-2 9.0032-2 9.0039-2 9.0032-2 9.0040-2 9.0033-2 9.0041-2 H 5.830-12 4.799-15 1.744-12 1.435-15 1.355-12 1.115-15 1.037-12 8.536-16 M 1.514-12 1.651-14 2.265-12 2.460-14 2.463-12 2.684-14 2.693-12 2.935-14

HNQ2 4.1475-9 1.6158-9 1 TRAA-fl 1 • 0000 u 5.4006-9 1.7845-8 6.9503-9 2.3317-8 9.0812-9 M3 1.222-11 1.528-11 9.133-11 1.142-10 1.391-10 1.739-10 2.172-10 2.715-10 HQ2 1.2030-8 9.760-10 1.7980-0 1.4590-9 1.9560-8 1.5870-9 2.1380-8 1.7350-9

H2 2.5750-9 1.594-11 1.1520-9 7.132-12 9.736-10 6.028-12 8.146-10 5.044-12

H20 9.6172-2 9.6178-2 9.6174-2 9.6182-2 9.6174-2 9.6182-2 9.6175-2 9.6182-2

H2Q2 4.812-10 5.480-11 1.0760-9 1.225-10 1.2730-9 1.449-10 1.5220-9 1.732-10 H2S04 2.7009-9 8.1478-8 2.7537-8 6.1724-7 4.4321-8 9.2328-7 7.3061-8 1.4041-6

NO 9.5128-5 1.4918-5 9.5117-5 1.4914-5 9.5114-5 1.4914-5 9.5110-5 1.4913-5

N02 1.0155-6 5.2638-7 2.2702-6 1.1764-6 2.6859-6 1.3918-6 3.2100-6 1.6633-6

N03 1.282-13 2.831-14 6.407-13 1.414-13 8.969-13 1.980-13 1.281-12 2.827-13

N2 7.3731-1 7.3739-1 7.3732-1 7.3742-1 7.3732-1 7.3743-1 7.3732-1 7.3743-1

ICO 5.6400-9 1.0162-9 1.2610-8 2.2719-9 1.4920-8 2.6880-9 1.7832-8 3.2126-9

NAOH 1.3280-9 1.139-12 6.590-10 2.509-12 3.859-10 1.344-13 3. 987-10 1.663-12 NA2S04 9.519-10 6.864-11 2.3970-9 2.5220-9 1.3200-9 1.083-11 2.3220-9 2.5210-9

0 3.5190-9 1.979-11 1.5730-9 3.850-12 1.3300-9 7.479-12 1.1120-9 6.257-12

OH 1.5463-6 5.5734-8 1.0340-6 3.7267-8 9.505B-7 3.4260-8 8.6947-7 3.1336-8

02 6.7196-2 6.7181-2 6.7180-2 6.7144-2 6.7176-2 6.7136-2 6.7170-2 6.7128-2

03 1.922-12 1.016-13 4.296-12 2.269-13 5.082-12 2.684-13 6.074-12 3.208-13

SQ2 3.6407-4 2.4349-4 3.3204-4 1.6502-4 3.2262-4 1.4902-4 3.1148-4 1.3273-4

S03 3.0810-5 1.5134-4 6.2824-5 2.2929-4 7.2224-5 2.4498-4 8.3340-5 2.6079-4

H, MOL WT 28.880 28.882 28.880 28.883 28.880 28.883 2B.SB1 2B.883

PHASE FRACTION 1.0000 0 SOLUTim 2

1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0

NAOHIL) 1.0999-6 4.9968-8 0.000000 0.000000 2.2383-6 4.1273-8 0.000000 0.000000

NA2S03IS) C.000 0 5.550-12 0.000 0 0.000 0 0.000 0 2.317-12 0.000 0 0.000 0 NA2S03IL) 5.150-11 0.000 0 0.000 0 0.000 0 1.890-10 0.000 0 0.000 0 0.000 0

NA2S04(I) 0.000000 6.1231-1 0.000000 0.000000 0.000000 6.7620-1 0.000000 0.000000

NA2S04IL) 1.4330-2 0.000000 0.000000 0.000000 1.3911-1 0.000000 0.000000 0.000000

NA2V2Q6IL) 8.7555-1 2.2493-1 0.000000 0.000000 7.0996-1 3.8434-2 0.000000 0.000000

NA4V207(S) 9.2998-6 6.4247-8 0.000000 0.000000 0.000000 1.0699-9 0.000000 0.000000

V2D31S) 3.3950-7 2.3950-9 0.000 0 0.000 0 6.6500-8 6.003-10 0.000 0 0.000 0

V2D5(L) 1.1011-1 1.6276-1 0.000000 0.000000 1.5093-1 2.8536-1 0.000000 0.000000

N, HQL NT 235.58 171.42 0.0000 0.0000 220.34 157.32 0.0000 0.0000

PHASE FRACTION 1.2484-9 3.1742-9

PURE SPECIES PHASE FRACTIONS (IF

0.000000

ANY)

0.000000 1.4294-9 3.8006-9 0.000000 0.000000

NA2V12031IL) 0.000 0 0.000 0 0.000 0 2.051-10 0.000 0 0.000 0 2.051-10 2.051-10

ADDITIONAL PRODUCTS WHICH MERE CONSIDERED BUT WHOSE HOLE FRACTIONS WERE LESS THAN 0.100006-11 FDR All ASSISO CUCITI

SOLUTION 1 c CH CH2 CH20 CH2Q2 CH3 CH20H CH30 QW CH a CN2 CM COS CS CS2 C2 C2H C2H2 C2

C2H4 emu C2H404 C2H5 C2H6 CH3X2CH3 C2H50H CH3DCH3 ca C2

C20 C3 C3H60 N-C3H7 I-C3H7 C3H8 1-C3H7W C3Q2 C4 C4 N-C4H10 I-C4H10 C4N2 (3 C6H5 C6H50 C6H6 C6H50H C7H8 C8 N-C8H18 I-C8H18 0-C12H9 C12H10 HOI HCO MO H2N2 H2S N NCO m M2 M3 N2H4 N204 N205 N3 NA NA NW NAO NA2 NA2C2N2 NA20 NA2Q2H2 S SH SN SO

S2 S20 S8 V VN VO VQ2 SOLUTION 2

NAOH(A) NA20(C) NA20IA) NA20IL) NA2S04IIV) NA2V206IS) NA6V208IS) NA6V208IL) V2D3IL) V2 PURE SPECIES

C(GR> C7HB(L) C8H18(L) H20IS) H20IL) H2S04IL) VNIS) N2HBS04IS) NAIS) NA

NAOI(S) NACN(L) NAQ2IS) NA2C03 ( l) NA2CD3I2) NA2CQ3IL) NA2Q2IA) NA2Q2IB) NA2SI1) NA

NA2S(L) SIS) S(L) VIS) VIL) NAV308IS) NA2V12U31IS) VO IS) VOID VO

VQ2IS) VQ2IL)
64 CASE NO. 8701 231 l.OZ SULFUR, 1.0 M, 0.1 V PPH TI)€ = 0.559 SEC

P, ATM 1.0000 1.0000 5.0000 5.0000 7.0000 7.0000 10.000 10.000 15.000 15.000

T, DEG K SOLUTION 11172.0 977.0 1172.0 977.0 1172.0 977.0 1172.0 977.0 1172.0 977.0

AR 8.8043-3 3.8048-3 8.8044-3 3.8052-3 3.8045-3 8.8052-3 8.8045-3 8.8053-3 8.8046-3 8.8054-3

CO 3.0470-9 9.333-12 1.3630-9 4.198-12 1.1520-9 3.548-12 9.638-10 2.969-12 7.870-10 2.424-12

C02 9.0030-2 9.0035-2 9.0032-2 9.0039-2 9.0032-2 9.0040-2 9.00.33-2 9. '0041 -2 9.0033-2 9.0041-2

H 5.330-12 4.799-15 1.744-12 1.435-15 1.355-12 1.115-15 1.037-12 8.536-16 7.650-13 6.298-16

HNO 1.514-12 1.651-14 2.265-12 2.468-14 2.463-12 2.684-14 2.693-12 2.935-14 2.980-12 3.248-14

HN02 4.1475-9 1.6158-9 1.3866-3 5.4006-9 1.7845-8 6.9503-9 2.3317-8 9.0812-9 3.1601-3 1.2308-8 HNG3 1.222-11 1.528-1! 9.133-11 1.142-10 1.391-10 1.739-10 2.172-10 2.715-10 3.605-10 4.506-10

H02 1.2030-8 9.760-10 1.7980-8 1.4590-9 1.9560-8 1.5870-9 2.1380-8 1.7350-9 2.3660-8 1.9190-9

H2 2.5750-9 1.594-11 1.1520-9 7.132-12 9.736-10 6.028-12 8.146-10 5.044-12 6.651-10 4.119-12

H20 9.6172-2 9.6178-2 9.6173-2 9.6181-2 9.6174-2 9.6182-2 9.6175-2 9.6182-2 9.6175-2 9.6182-2

H202 4.812-10 5.480-11 1.0760-9 1.225-10 1.2730-9 1.449-10 1.5220-9 1.732-10 1.8630-9 2.121-10

H2S04 2.7008-9 8.1473-8 2.7536-8 6.1720-7 4.4318-8 9.2323-7 7.3056-8 1.4040-6 1.2811-7 2.2402-6

NO 9.5128-5 1.4918-5 9.5117-5 1.4914-5 9.5114-5 1.4914-5 9.5110-5 1.4913-5 9.5105-5 1.4912-5 N02 1.0155-6 5.2638-7 2.2702-6 1.1764-6 2.6859-6 1.3918-6 3.2100-6 1.6633-6 3.9310-6 2.0369-6

N03 1.282-13 2.831-14 6.407-13 1.414-13 8.969-13 1.980-13 1.281-12 2.827-13 1.921-12 4.240-13

N2 7.3731-1 7.3739-1 7.3732-1 7.3742-1 7.3732-1 7.3743-1 7.3732-1 7.3743-1 7.3733-1 7.3744-1

N20 5.6400-9 1.0162-9 1.2610-8 2.2719-9 1.4920-8 2.6880-9 1.7832-8 3.2126-9 2.1839-8 3.9344-9

NAOH 6.4140-9 1.423-12 1.4850-9 2.314-13 9.987-10 1.599-13 6.540-10 1.085-13 4.045-10 7.012-14

NA2304 2.2220-8 1.071-10 1.2150-8 2.144-11 8.8390-9 1.532-11 6.2490-9 1.072-11 4.1910-9 7.150-12

0 3.5190-9 1.979-11 1.5730-9 8.850-12 1.3300-9 7.479-12 1.1120-9 6.257-12 9.083-10 5.109-12

OH 1.5463-6 5.5734-8 1.0340-6 3.7267-8 9.5058-7 3.4260-8 8.6947-7 3.1336-8 7.8564-7 2.8315-6

02 6.7196-2 6.7181-2 6.7180-2 6.7144-2 6.7176-2 6.7136-2 6.7170-2 6.7128-2 6.7163-2 6.7120-2

03 1.922-12 1.016-13 4.296-12 2.269-13 5.082-12 2.684-13 6.074-12 3.206-13 7.438-12 3.928-13

S02 3.6405-4 2.4347-4 3.3202-4 1.6501-4 3.2260-4 1.4901-4 3.1146-4 1.3273-4 2.9732-4 1.1528-4

S03 3.0808-5 1.5133-4 6.2820-5 2.2927-4 7.2220-5 2.4497-4 8.3335-5 2.6078-4 9.7424-5 2.7739-4

n, HOL WT 28.880 28.882 28.880 28.883 28.880 28.883 28.881 28.883 28.881 28.883

PHASE FRACTION 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0

SOLUTION 2 NAQH(L) 5.3139-6 6.2416-8 6.1536-6 5.0737-8 5.7922-6 4.9009-8 5.4187-6 4.7580-8 5.0260-6 4.6135-0

NA2S03 (S) 0.000 0 8.659-12 0.000 0 3.878-12 0.000 0 3.278-12 0.000 0 2.743-12 0.000 0 2.240-12

NA2S03(L) 1.2020-9 0.000 0 1.4700-9 0.000 0 1.2660-9 0.000 0 1.0690-9 0.000 0 8.7B5-10 0.000 0 NA2SQ4U) 0.000000 9.5533-1 0.000000 9.5637-1 0.000000 9.5650-1 0.000000 9.5659-1 0.000000 9.5667-1

NA2S04(L) 3.3446-1 0.000000 9.1453-1 0.000000 9.3150-1 0.000000 9.4070-1 0.000000 9.4644-1 0.000000

NA2V206(L) 6.6180-1 3.0516-2 8.3774-2 9.6759-3 6.6383-2 6.9623-3 5.6375-2 4.8330-3 4.9122-2 3.1550-3

NA4V207 (S) 1.6410-4 1.3600-8 5.5700-6 5.699-10 2.7930-6 2.742-10 1.4530-6 1.252-10 7.2650-7 5.121-11

NA6V208(S) 1.981-10 0.000 0 1.804-12 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0

V203IS) 1.0990-8 2.082-10 1.0380-9 9.999-11 9.285-10 7.687-11 9.010-10 5. 680-11 9.124-10 3.945-11

V205IL) 3.5659-3 1.4152-2 1.6831-3 3.3956-2 2.1074-3 3.6543-2 2.9213-3 3.8573-2 4.4367-3 4.0173-2

H, MOL HT 209.59 145.71 150.63 144.38 148.88 144.20 147.89 144.07 147.22 143.96 PHASE FRACTION 1.8489-9 2.7550-8 1.4398-8 2.8205-8 1.7966-8 2.8287-8 2.0752-8 2.8352-8 2.2975-8 2.8403-8

PURE SPECIES PMSE FRACTIONS (IF AMY) ADDITIONAL PRODUCTS WHICH HERE CONSIDERED BUT WHOSE HOLE FRACTIONS HERE LESS THAN O.lOOOOE-11 FOR ALL ASSI9ED CONDITI SOLUTION l CH

C2C2

C4

C8

N

C CH CH2 CH20 CH202 CH3 CH20H CH30 CH4

CN CN2 CNN COS CS CS2 C2 C2H C2H2

C2H4 C2H402 C2H404 C3fi C2H6 CH3N2CH3 C2H50H CH30CH3 cat C20 C3 C3H60 N-C3H7 I-C3H7 C3HB 1-C3H70H C3Q2 C4

N-C4H10 I-C4H10 C4N2 C5 C6H5 C6H50 C6H6 C6H50H C7H8

N-C8H18 I-C8H18 Q-C12H9 ClffllO HOI HCO HCO H2N2 H2S ICO m WC m3 N2H4 K204 N205 N3 NA NAH mo NA2 NA2C2N2 NA20 NA2Q2H2 S SH 91

S2 S20 58 V VN VO VD2 SOLUTION 2

NAOH(A) NA20IC) NA2Q(A) NA2QIL) NA2S04(IV) NA2V206(S) NA6V208(L) V203(L) V2Q6I

PURE SPECIES

C(6R) C7H8(L) Catl8(L) H20IS) H20(L) H2S04(L) VN(S) N2HBS044S) NA(S) NA

NACN(S) NACN(L) NAQ2(S) NA2C03(1) NA2C03(2) NA2C03 (L) NA2Q2(A) NA2Q2(B) NA2SU) NA

NA2S(L) S(S) S(L) V(S) V(L) NAV308(S) NA2V12031(S) NA2V1203KL) VO(S) VO

V02IS) VQ2(S) V02(L)

2

si
CASE HO. 8701 331 1.01 SULFUR, 10 NA, 0.1 V PPtl TIE - 0.536 SEC

P, ATM 1.0000 1.0000 5.0000 5.0000 7.0000 7.0000 10.000 10.000 15.000 15.000

T, DEG K SOLUTION 1

1172.0 977.0 1172.0 977.0 1172.0 977.0 1172.0 977.0 1172.0 977.0

AR 3.8043-3 8.8048-3 8.8044-3 8.8052-3 8.8045-3 B. 8052-3 8.8045-3 8.8053-3 8.8046-3 8.8054-3

CO 3.0470-9 9.383-12 1.3630-9 4.198-12 1.1520-9 3.548-12 9.633-10 2.969-12 7.870-10 2.424-12

C02 9.0029-2 9.0035-2 9.0031-2 9.0038-2 9.0031-2 9.0039-2 9.0032-2 9.0040-2 9.0032-2 9.0041-2 H 5.830-12 4.799-15 1.744-12 1.435-15 1.355-12 1.115-15 1.037-12 8.536-16 7.650-13 6.298-16 UC 1.514-12 1. 651-14 2.265-12 2.468-14 2.463-12 2.684-14 2.693-12 2.935-14 2.980-12 3.248-14 *C2 4.1475-9 1.6158-9 1.3866-8 5.4006-9 1.7345-8 6.9503-9 2.3317-8 9.0813-9 3.1602-8 1.2308-9

HN03 1.222-11 1.528-11 9.133-11 1.142-10 1.391-10 1.739-10 2.172-10 2.715-10 3.605-10 4.506-10

H02 1.2030-8 9.760-10 1.7980-8 1.4590-9 1.9560-8 1.5870-9 2.1380-8 1.7350-9 2.3660-8 1.9190-9

H2 2.5750-9 1.594-11 1.1520-9 7.132-12 9.736-10 6.028-12 8.146-10 5.044-12 6.651-10 4.118-12

H20 9.6171-2 9.6177-2 9.6173-2 9.6181-2 9.6173-2 9.6181-2 9.6174-2 9.6182-2 9.6175-2 9.6182-2

H202 4.812-10 5.480-11 1.0760-9 1.225-10 1.2730-9 1.449-10 1.5220-9 1.732-10 1.8630-9 2.121-10

H2S04 2.6991-9 8.1422-8 2.7519-8 6.1681-7 4.4291-8 9.2264-7 7.3010-8 1.4031-6 1.2803-7 2.2388-6

NO 9.5128-5 1.4918-5 9.5118-5 1.4915-5 9.5115-5 1.4914-5 9.5111-5 1.4913-5 9.5106-5 1.4912-5

NQ2 1.0155-6 5.2639-7 2.2702-6 1.1764-6 2.6860-6 1.3918-6 3.2101-6 1.6633-6 3.9311-6 2.0369-6

N03 1.282-13 2.831-14 6.407-13 1.414-13 8.969-13 1.980-13 1.281-12 2.827-13 1.921-12 4.240-13

N2 7.3731-1 7.3739-1 7.3732-1 7.3742-1 7.3732-1 7.3743-1 7.3733-1 7.3743-1 7.3733-1 7.3744-1

N20 5.6401-9 1.0163-9 1.2610-8 2.2719-9 1.4920-8 2.6880-9 1.7832-8 3.2126-9 2.1839-8 3.9344-9

HA 1.431-12 4.644-18 6.000-14 2.257-19 3.106-14 1.212-19 1.549-14 6.292-20 7.047-15 3.001-20

HAOH 1.1060-8 1.453-12 1.5500-9 2.361-13 1.0330-9 1.632-13 6.730-10 1.107-13 4.150-10 7.155-14

NA2S04' 6.6020-8 1.116-10 1.3220-8 2.232-U 9.4450-9 1.594-11 6.6120-9 1.116-11 4.4080-9 7.440-12

0 3.5190-9 1.979-11 1.5730-9 8i 850-12 1.3300-9 7.479-12 1.1120-9 6.257-12 9.083-10 5.109-12

OH 1.5463-6 5.5734-8 1.0340-6 3.7267-8 9.5058-7 3.4260-8 8.6947-7 3.1336-8 7.8564-7 2.8315-8

02 6.7197-2 6.7182-2 6.7181-2 6.7145-2 6.7177-2 6.7137-2 6.7171-2 6.7130-2 6.7164-2 6.7121-2

03 1.922-12 1.016-13 4.296-12 2.269-13 5.082-12 2.684-13 6.074-12 3.200-13 7.438-12 3.928-13

S02 3.6382-4 2.4332-4 3.3181-4 1.6490-4 3.2240-4 1.4892-4 3.1127-4 1.3264-4 2.9713-4 1.1521-4

S03 3.0789-5 1.5124-4 6.2781-5 2.2913-4 7.2175-5 2.4481-4 8.3283-5 2.6061-4 9.7363-5 2.7721-4

H, HOL KT 28.880 28.882 28.880 28.883 28.880 28.883 28.881 28.883 28.881 28.883 PHASE FRACTION 1.0000 0 SOLUTION 2

1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0

NAOH(L) 9.1630-6 6.3734-8 6.4213-6 5.1781-8 5.9891-6 5.0095-9 5.5756-6 4.8553-8 5.1568-6 4.7077-8

HA2S03IS) 0.000 0 9.023-12 0.000 0 4.036-12 0.000 0 3.411-12 0.000 0 2.854-12 0.000 0 2.331-12

NA2S03IL) 3.5720-9 0.000 0 1.6000-9 0.000 0 1.3520-9 0.000 0 1.1310-9 0.000 0 9.239-10 0.000 0

HA2S04(I) 0.000000 9.9549-1 0.000000 9.9550-1 0.000000 9.9550-1 0.000000 9.9551-1 0.000000 9.9551-1

HA2S04(L) 9.9387-1 0.000000 9.9524-1 0.000000 9.9531-1 0.000000 9.9536-1 0.000000 9.9541-1 0.000000

NA2V206(L) 6.1029-3 3.1206-3 4.6702-3 1.0294-3 4.5482-3 7.4445-4 4.4138-3 5.1802-4 4.2262-3 3.3974-4

NA4V207IS) 4.4990-6 1.4500-9 3.3810-7 6.315-11 2.0460-7 3.053-11 1.2050-7 1.399-11 6.5780-8 5.742-12

NA6V2O0(S) 1.615-11 0:000 0 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0

V2031S) 3.410-11 2.042-11 5.314-11 1.021-11 5.950-11 7.892-12 6.663-11 5.856-12 7.459-11 4.079-12

7205 (L) 1.1059-5 1.3880-3 8.6165-5 3.4683-3 1.3505-4 3.7519-3 2.1602-4 3.9764-3 3.6271-4 4.1546-3

H, HOL HT 142«66 142.41 142.52 142.28 142.51 142.26 142.49 142.25 142.48 142.24 PHASE FRACnON 2.0111-7 2.7294-7 2.5B69-7 2.7361-7 2.6274-7 2.7370-7 2.6577-7 2.7377-7 2.6815-7 2.7382-7

PURE SPECIES PHASE FRACTIONS (IF ANY) ADDITIONAL PRODUCTS WHICH HERE CONSIDERED BUT HOSE HOLE FRACTIONS HERE LESS THAN O.IOOOOE-U FOR ALL ASSI9ED COHHTI

SOLUTION l C CH CH2 CH20 CH2D2 CH3 CH20H CH30 CH4 CN CN2 ON COS CS CS2 C2 (21 C2H2

C2H4 C2H4G2 C2H404 cac C2H6 CH3N2CH3 CMOH CH30CH3

C2D C3 C3H60 H-C3H7 I-C3H7 C3HB 1-C3H70H C3Q2 C4

N-C4H10 I-C4H10 C4N2 C5 C6H5 C66C0 C6H6 C6H50H C7H8

H-CSH18 I-CSH18 0-C12H9 C12H10 HOI HCO m H2N2 H2S HCO m *e nc N2H4 N204 N2Q5 N3 NACN

NAO NA2 HA2C2N2 NA20 WK202H2 5 91 SN SO S20 S8 V W VO VQ2 SOLUTION 2

HAOH(A) NA20(C) PURE SPECIESNA20(A) NA20CL) NA2S041IV) NA2V206IS) NA6V20BIL) V203(L) V205IS)

C(SR) C7HB(L) C8H18(L) H20(S) H20(L) H2S04IL) INIS) H2H8S04IS) NA(S) NA

NA01(S) HACN(L) NAQ2(S> HA2C03(1) HA2C03(2) HA2C03IL) HA202IA) HA2Q2IB) NA2SU) NA HA2S(L)

V02(S)

SIS) VQ2IS)S(L) VQ2(U

VIS) V(L) HAV308IS) NA2V12D3KS) NA2V1203KL) VO(S) VO

*

3**82002
CASE NO. 8701 132 1. 01 SULFUR, 0.1 NA, 1.0 V PPN TI(C * 0.681 SEC 66

P, ATH 1.0000 1.0000 5.0000 5.0000 7.0000 7.0000 10.000 10.000 15.000 15.000

T, DEG K 1172.0 977.0 1172.0 977.0 1172.0 977.0 1172.0 977.0 1172.0 977.0

SOLUTION 1 AR 8.8043-3 8.8048-3 8.9044-3 8.9052-3 8.8045-3 8.8052-3 8.9045-3 8.8053-3 8.8046-3 8.8054-3

CO 3.0470-9 9.333-12 1.3630-9 4.198-12 1.1520-9 3.548-12 9.638-10 2.969-12 7.870-10 2.424-12

C02 9.0030-2 9.0035-2 9.0032-2 9.0039-2 9.0032-2 9.0040-2 9.0033-2 9.0041-2 9.0033-2 9.0041-2

H 5.830-12 4.799-15 1.744-12 1.435-15 1.355-12 1.115-15 1.037-12 8.536-16 7.650-13 6.298-16 MO 1.514-12 1.651-14 2.265-12 2.468-14 2.463-12 2.684-14 2.693-12 2.935-14 2.980-12 3.248-14

HN02 4.1475-9 1.6158-9 1.3866-8 5.4006-9 1.7845-8 6.9503-9 2.3317-8 9.0812-9 3.1601-8 1.2208-0

•no: 1.222-11 1.528-11 9.133-11 1.142-10 1.391-10 1.739-10 2.172-10 2.715-10 3.605-10 4.506-10

HQ2 1.2030-8 9.760-10 1.7980-8 1.4590-9 1.9560-8 1.5870-9 2.1380-8 1.7350-9 2.3660-8 1.9190-9

H2 2.5750-9 1.594-11 1.1520-9 7.132-12 9.736-10 6.028-12 8.146-10 5.044-12 6.651-10 4.119-12

H2Q 9.6172-2 9.6178-2 9.6173-2 9.6181-2 9.6174-2 9.6182-2 9.6175-2 9.6182-2 9.6175-2 9.6182-2

H202 4.812-10 5.480-11 1.0760-9 1.225-10 1.2730-9 1.449-10 1.5220-9 1.732-10 1.8630-9 2.121-10

H2S04 2.7009-9 8.1478-8 2.7538-8 6.1724-7 4.4321-8 9.2328-7 7.3061-8 1.4041-6 1.2812-7 2.2403-6

NO 9.5128-5 1.4918-5 9.5117-5 1.4914-5 9.5114-5 1.4914-5 9.51 10-5 1.4913-5 9.5105-5 1.4912-5 NQ2 1.0155-6 5.2638-7 2.2702-6 1.1764-6 2.6859-6 1.3918-6 3.2100-6 1.6633-6 3.9310-6 2.0369-6

N03 1.282-13 2.831-14 6.407-13 1.414-13 8.969-13 1.980-13 1.281-12 2.827-13 1.921-12 4.240-13

N2 7.3731-1 7.3739-1 7.3732-1 7.3742-1 7.3732-1 7.3743-1 7.3732-1 7.3743-1 7.3733-1 7.3744-1

N20 5.6400-9 1.0162-9 1.2610-8 2.2719-9 1.4920-8 2.6880-9 1.7832-8 3.2126-9 2.1839-8 3.9344-9

NAQH 2.418-10 3.940-13 1. 076-10 9.200-14 9.020-11 6.539-14 7.437-11 4.528-14 5.912-11 2.972-14

NA2S04 3.158-11 8.212-12 6.380-11 3.391-12 7.210-11 2.563-12 8.079-11 1.869-12 8.953-11 1.285-12

0 3.5190-9 1.979-11 1.5730-9 8.350-12 1.3300-9 7.479-12 1.1120-9 6.257-12 9.083-10 5.109-12

OH 1.5463-6 5.5734-8 1.0340-6 3.7267-8 9.5058-7 3.4260-8 8.6947-7 3.1336-0 7.8564-7 2.8315-8

02 6.7196-2 6.7181-2 6.7180-2 6.7144-2 6.7176-2.6.7136-2 6.7170-2 6.7128-2 6.7163-2 6.7120-2

03 1.922-12 1.016-13 4.296-12 2.269-13 5.002-12 2.684-13 6.074-12 3.200-13 7.438-12 3.928-13

S02 3.6407-4 2.4349-4 3.3204-4 1.6502-4 3.2263-4 1.4902-4 3.1148-4 1.3273-4 2.9734-4 1.1529-4

S03 3.0810-5 1.5134-4 6.2824-5 2.2929-4 7.2224-5 2.4498-4 8.3340-5 2.6079-4 9.7431-5 2.7740-4

fl, HOL WT 28.880 28.882 28.880 28.883 28.880 28.883 28.881 28.883 28.881 28.883 PMSE FRACTION 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0

SOLUTION 2

NAOH(L) 2.0033-7 1.7283-8 4.4590-7 2.0176-8 5.2310-7 2.0077-8 6.1614-7 1.9862-8 7.3469-7 1.9555-8

NA2SG3IL) 1.708-12 0.000 0 7.719-12 0.000 0 1.032-11 0.000 0 1.383-11 0.000 0 1.877-11 0.000 0

NA2S04(I) 0.000000 7.3253-2 0.000000 1.5124-1 0.000000 1.6001-1 0.000000 1.6671-1 0.000000 1.7189-1 NA2S04(L) 4.7537-4 0.000000 4.8022-3 0.000000 7.5979-3 0.000000 1.2163-2 0.000000 2.0218-2 0.000000

NA2V206IL) 2.0862-1 1.3148-1 2.0620-1 3.6596-2 2.0285-1 2.5944-2 1.9725-1 1.7806-2 1.8740-1 1.1522-2

NA4V207(S) . 7.3510-8 4.4930-9 7.1990-8 3.408-10 6.9620-8 1.709-10 6.5740-0 8.036-11 5.9210-0 3.360-11

V203(S) 2.4380-6 1.1700-8 4.8660-7 2.3920-9 3.4790-7 1.7120-9 2.4380-7 1.2010-9 1.6290-7 0.018-10

V205IL) 7.9091-1 7.9527-1 7.8899-1 8.1216-1 7.8955-1 8.1405-1 7.905B-1 8.1548-1 7.9238-1 8.1659-1

H, no. NT 194.79 187.11 194.47 178.12 194.15 177.11 193.62 176.34 192.69 175.75 PHASE FRACTION 1.2311-9 1.3278-8 1.2365-8 1.4499-8 1.2399-8 1.4651-8 1.2457-8 1.4769-8

i TOOLfl 1.4861-8

PURE SPECIES PHASE FRACTIONS (IF ANY) ADDITIONAL PRODUCTS WHICH MERE CONSIDERED BUT MSE MLE FRACTIONS ICRE LESS THAN 0.10000E-11 FOR ALL ASSISKD COWITI

SOLUTION 1 C CH CH2 CH20 0002 CH3 CH20H CH30 044

CN CN2 OK COS CS CS2 C2 cat C2Q

C2H4 C2H4Q2 C2H404 C2I5 C2H6 CH3N2CH3 C2H50H CH30CH3 cat

C20 C3 C3H6Q N-C3H7 I-C3H7 C3HB 1-C3H7W C302 C4

N-C4H10 I-C4H10 C4N2 C5 C6H5 C6H5D C6H6 C6H50H C7HB

N-C8H18 I-C8H18 0-C12H9 C12H10 HCN HCO mco H2N2 H2S

NCO M HC m3 K2H4 N204 K205 N3 NA

NAH NAO NA2 NA2C2N2 NA20 NA202H2 S SH SN

S2 S2Q 58 V W VO VQ2

SOLUTION 2 NAOH(A) NA20(C) NA20IA) NA2D(L) NA2S03IS) NA2S04(IV) NA2V206(S) NA6V20BIS) NA6V208(L)

V205(S) PURE SPECIES

C(6R) C7HB(L) C8H18(L) H2Q(S) H20(L) H2S04(L) VM(S) N2HBS04IS) NA(S) NA

NACN(S) NACN(L) NAQ2(S) NA2C03(1) NA2C03(2) NA2C03(U NA2D21A) NA2Q2IB) NA2S(1) NA

NA2S(L) S(S) S(L) VIS) V(L) NAV308(S) NA2V1203KS) NA2V12D3KL) VO(S) VO

V02(S) VQ2(S) V02(U

B

&
CASE NO. 8701 232 l.OZ SULFUR, 1.0 NA, 1.0 V PPH TI(€ = 0.733 SEC

P, ATM 1.0000 1.0000 5.0000 5.0000 7.0000 7.0000 10.000 10.000 15.000 15.000

T, DE6 K SOLUTION 1

1172.0 977.0 1172.0 977.0 1172.0 977.0 1172.0 977.0 1172.0 977.0

AR 8.8043-3 8.8048-3 8.8044-3 8.8052-3 8.8045-3 8.8052-3 B. 8045-3 8.8053-3 8.8046-3 8.8054-3

CO 3.0470-9 9.383-12 1.3630-9 4.198-12 1.1520-9 3.548-12 9.638-10 2.969-12 7.870-10 2.424-12

C02 9.0030-2 9.0035-2 9.0031-2 9.0039-2 9.0032-2 9.0040-2 9.0032-2 9.0041-2 9.0033-2 9.0041-2 H 5.830-12 4.799-15 1.744-12 1.435-15 1.355-12 1.115-15 1.037-12 8.536-16 7.650-13 6.298-16

PNO 1.514-12 1.651-14 2.265-12 2.468-14 2.463-12 2.684-14 2.693-12 2.935-14 2.980-12 3.248-14 *C2 4.1475-9 1.6158-9 1.3866-8 5.4006-9 1.7845-8 6.9503-9 2.3317-8 9.0012-9 3.1601-8 1.2308-8 HC3 1 . 222-11 1.528-11 9.133-11 1.142-10 1.391-10 1.739-10 2.172-10 2.715-10 3.605*10 4.506-10

H02 1.2030-8 9.760-10 1.7980-8 1.4590-9 1.9560-8 1.5870-9 2.1380-8 1.7350-9 2.3660-8 1.9190-9

H2 2.5750-9 1.594-11 1.1520-9 7.132-12 9.736-10 6.028-12 8.146-10 5.044-12 6.651-10 4.119-12

H20 9.6172-2 9.6178-2 9.6173-2 9.6181-2 9.6174-2 9.6182-2 9.6174-2 9.6182-2 9.6175-2 9.6182-2

H202 4.812-10 5.480-11 1.0760-9 1.225-10 1.2730-9 1.449-10 1.5220-9 1.732-10 1.8630-9 2.121-10

H2S04 2.7008-9 8.1474-8 2.7537-8 6.1720-7 4.4320-8 9.2323-7 7.3058-8 1.4040-6 1.2812-7 2.2402-6

NO 9.5128-5 1.4918-5 9.5117-5 1.4914-5 9.5114-5 1.4914-5 9.5110-5 1.4913-5 9.5105-5 1.4912-5

ND2 1.0155-6 5.2638-7 2.2702-6 1.1764-6 2.6859-6 1.3918-6 3.2100*6 1.6633-6 3.9310-6 2.0369-6

N03 1.282-13 2.831-14 6.407-13 1.414-13 8.969-13 1.980-13 1.281-12 2.827-13 1.921-12 4.240-13 N2 7.3731-1 7.3739-1 7.3732-1 7.3742-1 7.3732-1 7.3743-1 7.3732-1 7.3743-1 7.3733-1 7.3744-1

ICO 5.6400-9 1.0162-9 1.2610-8 2.2719-9 1.4920-8 2.6880-9 1.7832-8 3.2126-9 2.1839-8 3.9344-9

NAQH 4.4220-9 1.146-12 1.0180-9 1.939-13 7.089-10 1.345-13 4.784-10 9.152-14 3.040-10 5.928-14

NA2S04 1.0560-8 6.943-11 5.7020-9 1.506-11 4.4530-9 1.084-11 3.3430-9 7.633-12 2.3600-9 5.110-12

0 3.5190-9 1.979-11 1.5730-9 8.850-12 1.3300-9 7.479-12 1.1120-9 6.257-12 9.083-10 5.109-12

OH 1.5463-6 5.5734-8 1.0340-6 3.7267-8 9.5058-7 3.4260-8 8.6947-7 3.1336-8 7.8564-7 2.8315-8

02 6.7197-2 6.7181-2 6.7180-2 6.7144-2 6.7176-2 6.7136-2 6.7170-2 6.7129-2 6.7163-2 6.7120-2

03 1.922-12 1.016-13 4.296-12 2.269-13 5.082-12 2.684-13 6.074-12 3.200-13 7.438-12 3.928-13

SQ2 3.6406-4 2.4347-4 3.3203-4 1.6501-4 3.2261-4 1.4901-4 3.1147-4 1.3273-4 2.9733-4 1.152B-4

303 3.0009-5 1.5133-4 6.2822-5 2.2927-4 7.2222-5 2.4497-4 8.3337-5 2.6078-4 9.7426-5 2.7739-4

M, HQL WT 28.880 28.882 28.880 28.883 28.880 28.883 28.881 28.883 28.881 28.883

PHASE FRACTION 1.0000 0 SOLUTION 2

1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0

NAOH(L) 3.6636-6 5.0256-8 4.215B-6 4.2527-8 4.1113-6 4.1299-8 3.9632-6 4.0141-8 3.7781-6 3.9004-8

NA2SU3IS) 0.000 0 5.614-12 0.000 0 2.724-12 0.000 0 2.320-12 0.000 0 1.952-12 0.000 0 1.601-12

NA2S03IL) 5.714-10 0.000 0 6.900-10 0.000 0 6.376-10 0.000 0 5.720-10 0.000 0 4.962-10 0.000 0

NA2S04(I) 0.000000 6.1936-1 0.000000 6.7190-1 0.000000 6,7702-1 0.000000 6.8085-1 0.000000 6.8377-1

NA2S04IL) 1.5898-1 0.000000 4.2925-1 0.000000 4.6932-1 0.000000 5.0324-1 0.000000 5.3465-1 0.000000

NA2V2Q6(L) 8.3149-1 2.2190-1 5.4731-1 5.4729-2 4.9921-1 3.8380-2 4.52BB-1 2.6131-2 4.0120-1 1.6807-2

NA4V207IS) 9.7990-5 6.4120-8 1.7080-5 2.2650-9 l.OSBO-5 1.0700-9 6.2450-6 4.817-10 13520-6 1.950-10

NA6V20B(S) 5.624-11 0.000 0 2.596-12 0.000 0 1.093-12 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0 V2B3IS) 2.9060-8 2.3360-9 1.4450-8 8.060-10 1.3860-8 5.987-10 1.3530-8 4.315-10 1.3190-8 2.940-10

V205(L) 9.4255-3 1.5874-1 2.3427-2 2.7338-1 3.1456-2 2.8460-1 4.3870-2 2.9302-1 6.4147-2 2.9942-1

H, HOL MT 227.09 170.96 198.70 15B.50 194.12 157.28 189.90 156.37 185.44 155.68 PHAS FRACTION 1.4631-6 3.2329-8

PURE SPECIES PHASE FRACTIONS (IF

2.1560-8

ANY)

3.7507-8 2.3180-8 3.8102-8 2.4771-8 3.8560-8 2.6443-8 3.8917-8

ADDITIONAL PRODUCTS WHICH MERE CONSIDERED BUT WHOSE IO£ FRACTIONS HERE LESS TRAN 0. 100006-11 FOR ALL ASSI9ED CODITI

SOLUTION 1 C CH DC CH2D CH2D2 CH3 CH20H CH30 CH4 CN CM2 DM COS CS (32 C2 (31 (3C

OH C2H4Q2 C2H404 (36 (316 CH3N2CH3 13604 CH30CH3 C2N

C2Q C3 C3H60 N-C3H7 I-C3H7 C3HB 1-C3H70H C3D2 C4 N-C4H10 I-C4H10 C4N2 C5 C6H5 C6H50 C6H6 C6H50H C7HB

N-C8H18 I-C8H18 0-C12H9 C12H10 HOI ICO HCO H2N2 H2S

ICO m M2 M3 m N204 N205 N3 NA

NAH NAG NA2 NA2C3C NA2D NA2D2H2 S SH 91

S2 S20 S8 V VN VO VQ2 SOLUTION 2

NAOH(A) NA20(C) NA20IA) NA20(L) NA2S04UV) NA2V206(S) NA6V206UJ V2D31U V205(S)

PURE SPECIES

C(GR) C7HB(L) C8H18(L) H20(S) H20(L) H2S041U IM(S) N2HBS04IS) NA(S) NA

NADI(S) NACN(L) NAQ2(S) NA2CS3(1) NA2C03 (2) NA2C03(L) NA2Q2(A) NA2Q2(B) NA2S11) NA

NA2S(L) SIS) S(L) V(S) V(L) NAV308(S) NA2V12031 (S) NA2V1203KU INKS) VO

VQ2(S) VQ2(S) mu

iss
CASE NO. 8701 332 1.02 SULFUR, 10 NA, 1.0 V PPM singular tatrix, iteration 29 variable 7

P, ATM 1.0000 1.0000

T, DE6 K 1172.0 977.0 SOLUTION 1

Afi 8.8043-3 8.8048-3

CO 3.0470-9 9.383-12

C02 9.0029-2 9.0035-2 H 5.830-12 4.799-15 HC 1.514-12 1.651-14 HN02 4.1475-9 1.6158-9 HN03 1.222-11 1.528-11 402 1.2030-3 9.760-10

H2 2.5750-9 1.594-11 H20 9.6171-2 9.6177-2

H202 4.812-10 5c 480-11 H2S04 2.6992-9 8.1423-8

NO 9.5129-5 1.4918-5 N02 1.0155-6 5.2639-7

N2 7.3731-1 7.3739-1 N20 5.6401-9 1.0163-9

NA 1.392-12 4.550-18 \m 1.0760-8 1.424-12 NA2S04 6.2430-8 1.071-10

0 3.5190-9 1.979-11

OH 1.5463-6 5.5734-8

02 6.7198-2 6.7182-2

03 1.922-12 1.016-13

S02 3.6383-4 2.4332-4

S03 3.0790-5 1.5124-4

H, MOL HT 28.880 28.382

PHASE FRACTION 1.0000 0 1.0000 0 SOLUTION 2 NAQH(L) 8.9107-6 6.2440-8

NA2S03(S) 0.000 0 8.660-12

NA2S03(L) 3.3780-9 0.000000

NA2S04(I) 0.000000 9.5549-1

NA2S04(L) 9.3993-1 0.000000

NA2V2061L) 5.9908-2 3.0416-2

NA4V207 (S) 4.1765-5 1.3566-8 mmiS) 1.411-10 0.000 0 V2031S) • 3.539-10 2.074-10

'7205 (L) 1.1479-4 1.4095-2

B, ML Iff 148.15 145.70 PHASE FRACTION 2.0486=7 2.7646-7

PURE SPECIES PHASE FRACTIONS (IF ANY) ADDITIONAL PRODUCTS MUCH HERE CONSIDERED BUT WHOSE MOLE FRACTIONS HERE LESS THAN 0.100006-11 FOR ALL ASSI9Q COCITI

SOLUTION 1 C CH 00 CH2D 002 CK3 QOOH CK30 CH4 CH

CN 00 Oil COS CS CS2 (2 cat (30 C2 C2H4 C2MQ2 C2H404 C2H5 C2H6 CH3K2CH3 C360H CH30CH3 C2N C2 (20 C3 C3H60 N-C3H7 I-C3H7 C3HB 1-C3H7W C3Q2 C4 C4 N-C4H10 I-C4H10 C4N2 (3 C6H5 C6H50 C6H6 C6H50H C7H0 C8 N-C8H18 I-C8H18 0-C12H9 C12H10 HCN HCO HCO H2N2 H2S N ICO NH MO m3 N03 N2H4 N2D4 N205 M3 NA

NAN NAO NA2 NA2C2N2 NA2Q NA2Q2H2 S SH 91 SO

S2 S2D S8 V W 90 VQ2

SOLUTION 2 NAOH(A) NA20IC) NA20(A) NA20(L) NA2S04IIV) NA2V206(S) NA6V20B(L) V2D3(L) V205(S)

PIKE SPECIE

C(8R) C7HB(L) C8H18IL) H20(S) H20(L) H2S04(L) VN(S) N2H8S04(S) NA(S) NA

NACN(S) NACN(L) NA02IS) NA2C03(1) NA2C03I2) NA2C03(L) NA202IA) NA2Q2IB) NA2SI1) NA

NA2SIL) SIS) S(L) V(S) V(L) NAV3084S) NA2V1203KS) NA2V1203KL) MS) VO

VQ2(S) VQ2(S) V02(L)
15.000 977.0

CASE NO. 9701 133 l.OZ SULFUR, 0.1 NA, 69

P, ATM 1.0000 l.i»00 5.0000

T, DEG K 1172.0 977.0 1172.0

10 V m Tl* * 0.571 SEC 5.0000 7.0000 7.0000 10.000 10.000 977.0 1172.0 977.0 1172.0 977.0

15.000 1172.0 SOLUTION 1

Aft 8.8043-3 8.8048-3 8.8044-3 3.3052-3 8.9045-3 8.8052-3 8.8045-3 8.8053-3 8.8044-3 8.8054-3

CO 3.0470-9 9.383-12 1.3430-9 4.198-12 1.1520-9 3.548-12 9,438-10 2.949-12 7.870-10 2.424-12

CD2 9.0029-2 9.0035-2 9.0031-2 9.0038-2 9.0031-2 9.0039-2 9.0032-2 9.0040-2 9.0032-2 9.0041-2

H 5.930-12 4.799-15 1.744-12 1.435-15 1.355-12 1.115-15 1.037-12 8.536-14 7.450-13 4.298-16

•NO 1.514-12 1.452-14 2.265-12 2.448-14-2.463-12 2.484-14 2.693-12 2.935-14 2.990-12 3.249-14 4N02 4.1475-9 1.4158-9 1.3866-8 5.4006-9 1.7545-3 6,9503-9 2.3317-8 9.0813-9 3.1602-9 1.2308-9 *€3 1.222-11 1.529-11 9.233-1! 1.142-10 1.391-10 1.739-10 2.172-10 2.715-10 3.o05-!0 4.506-10

H02 1.2030-3 9.740-10 1.7980-8 1.4590-9 1.9560-9 1.3870-9 2.13S0-B 1.7350-9 2.3640-9 1.9190-9

H2 2.5750-9 1.594-11 1.1520-9 7.132-12 9.736-10 6.028-12 8.146-10 5.044-12 6.651-10 4.118-12

H20 9.6171-2 9.6177-2 9.6173-2 9.6181-2 9.6173-2 9.6181-2 9.6174^2 9.6182-2 9.6175-2 9.6182-2

K2Q2 4.812-10 5.480-11 1.0760-9 1.225-10 1.2730-9 1.449-10 1.5220-9 1.732-10 1.8630-9 2.121-10

K2S04 2.7009-9 8.1477-8 2.7537-8 6.1723-7 4.4321-8 9.2327-7 7.3060-8 1.4041-6 1.2812-7 2.2403-6

NO 9.5128-5 1.4918-5 9.5118-5 1.4915-5 9.5115-5 1.4914-5 9.5111-5 1.4913-5 9.5106-5 1.4912-5 NQ2 1.0155-6 5.2639-7 2.2702-6 1.1764-6 2.6860-6 1.3918-6 3.2101-6 1.6633-6 3.9311-6 2.0369-6 *3 1.282-13 2.831-14 6.407-13 1.414-13 8.969-13 1.990-13 1.281-12 2.827-13 1.921-12 4.240-13

1C 7.3731-1 7.3739-1 7.3732-1 7.3742-1 7.3732-1 7.3743-1 7.3733-1 7.3743-1 7.3733-1 7.3744-1

N2Q 5.6401-9 1.0163-9 1.2610-8 2.2719-9 1.4920-8 2.6880-9 1.7832-8 3.2126-9 2.1839-8 3.9344-9

NAOH 7.030-11 1.206-13 3.127-11 3.072-14 2.629-11 2.206-14 2.179-11 1.539-14 1.748-11 1.016-14

NA2S04 2.669-12 7.692-13 5.384-12 3.782-13 6.124-12 2.916-13 6.935-12 2.160-13 7.826-12 1.502-13

0 3.5190-9 1.979-11 1.5730-9 8.850-12 1.3300-9 7.479-12 1.1120-9 6.257-12 9.083-10 5.109-12 * 1.5463-6 5.5734-8 1.0340-6 3.7267-8 9.5058-7 3.4260-8 8.6947-7 3.1336-8 7.8564-7 2.8315-8

02 6.7197-2 6,7182-2 6.7181-2 6.7145-2 6.7177-2 6.7137-2 6.7171-2 6.7129-2 6.7164-2 6.7121-2

03 1.922-12 1.016-13 4.296-12 2.269-13 5.082-12 2.684-13 6.074-12 3.200-13 7.438-12 3.928-13

SQ2 3.6407-4 2.4348-4 3.3204-4 1.6502-4 3.2262-4 1.4902-4 3.1148-4 1.3273-4 2.9734-4 1.1529-4

SQ3 3.0810-5 1.5134-4 6.2824-5 2.2929-4 7.2224-5 2.4498-4 8.3340-5 2,6079-4 9.7430-5 2.7740-4

N, 10. NT 23.880 29.882 28.880 28.983 28.880 28.883 28.881 28.883 28.881 28.883 PHASE FRACTION 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 SHUTI ON 2 NAOH(l) 5.8244-8 5.2894-9 1.2954-7 6.7381-9 1.5245-7 6.7725-9 1.8052-7 6.7517-9 2.1721-7 6.6869-9

NA2S03 (L) 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0 1.187-12 0.000 0 1.640-12 0.000 0 NA2S04(I) 0.000000 6,8613-3 0.000000 1.6868-2 0.000000 1.8207-2 0.000000 1.9263-2 0.000000 2.0099-2 NA2S04(U 4.0184-5 0.000000 4.0530-4 0.000000 6,4534-4 0.000000 1.0441-3 0.000000 1.7672-3 0.000000

NA2V2D6(L) 2.1810-2 1.5145-2 2.1573-2 4.9163-3 2.1342-2 3.5476-3 2.0946-2 2.4682-3 2.0217-2 1.6140-3

NA4V207(S) 6.496-jO 4.847-11 6.357-10 5.107-12 6.221-10 2.659-12 5,993-10 1.287-12 5.583-10 0.000 0

V2D31S) 3,0160-6 1.4390-8 6.0320-7 2.8800-9 4.3090-7 2.0500-9 3.0160-7 1.4410-9 2.0110-7 9.606-10

V2Q5(L) 9.7815-1 9.7799-1 9.780M 9.782H 9.7801-1 9.7825-1 9.7801-1 9.7827-1 9.7802-1 9.7829-1

H, MOL NT 183.23 182.55 183.20 181.51 183.18 181.37 183.14 181.27 183.06 181.18 PHASE FRACTION 1.2305-7 1.2391-7 1.2310-7 1.2517-7 1.2313-7 1.2534-7 1.2318-7 1.2548-7 1.2327-7 1.2559-7 PURE SPECIES PHASE FRACTIONS (IF ANY) ADDITIONAL PRODUCTS MHICH t£R£ CD6I0ERED BUTWSE IO£ FRACTIONS I0E LESS THAN 0.10000E-U FOR ALL ASSIBED CCWITI

SOLUTION 1 c CH DC CH20 QEQ2 CH3 QCOH CM30 04 0

ON DC 08 COS CS (32 C2 ca C2C C2 C244 C244Q2 C2H404 C2H5 C346 CH3N20Q C3HH CH30CH3 C2N C2

C2Q C3 C3H60 N-C3H7 I-C3H7 C2HB 1-C3H7W C3Q2 C4 C4 N-C4H10 I-C4H10 C4N2 C5 . CK C6K50 C6H6 C6H5DH C7HB C8 N-ona I-C8H1B IKlffl? C12H10 HCN HCO HCO H2C H2S N ICO m HC IK m N2D4 N205 N3 NA NA NAH NAG NA2 NA2E5C NA20 NA2Q3C S SH SN SO

S2 S20 SB V W VQ2 SOLUTION 2

NAOH(A) V205(S)NA20IC) NA20(A) NA2D(L) NA2SD3IS) NA2S04IIV) NA2V206(S) NA6V2DB(S) NA6V206UJ V2

PURE SPECIES

CIER) C7H8(L) C8H18(L) H20(S) mi) H2S04IL) WS) K2€S04(S) NA(S) NA NAO(S) NACN(L) NAD2IS) NA2CQ3I1) NA2C03I2) NA2C03(U NA2Q2IA) NA2Q2I6) NA2SI1) NA

NA2S(L) SIS) S(L) V(S) V(L) NAV308IS) NA2V12031 (S) NA2V12D31 (L) MS) VO W21S) W2(S) W2(U
CASE NO. 8701 233 l.OZ SULFUR, 1.0 M, 10 V PPM TIME = 0.728 SEC

P, ATM 1.0000 1.0000 5.0000 5.0000 7.0000 7.0000 10.000 10.000 15.000 15.000

T, DE6 K SOLUTION 11172.0 977.0 1172.0 977.0 1172.0 977.0 1172.0 977.0 1172.0 977.0

Aft 3.8043-3 8.3048-3 8.8044-3 3.8052-3 8.8045-3 8.8052-3 B. 8045-3 8.8053-3 8.8044-3 8.8054-3

CO 3. 0470-9 9.383-12 1.3430-9 4.198-12 1.1520-9 3.548-12 9.438-10 2.969-12 7.870-10 2.424-12

C02 9.1)029-2 9.0035-2 9.0031-2 9.0038-2 9.0031-2 9. 0039-2 9.0032-2 9.0040-2 9.0032-2 9.0041-2

H 5.330-12 4.799-15 1.744-12 1.435-15 1.355-12 1.115-15 1.037-12 3.534-16 7.450-13 6.299-16

HNQ 1.514-12 1.451-14 2.245-12 2.448-14 2.443-12 2.484-14 2.493-12 2.935-14 2.980-12 3.248-14

HN02 4.1475-9 1.4158-9 i. 3844-8 5.4004-9 1.7845-3 6.9503-9 2.3317-8 9.0813-9 3.1602-8 1.2308-3 HN03 1.222-11 1.528-11 9.133-11 1.142-10 1.391-10 1.739-10 2.172-10 2.715-10 3.405-10 4.504-10 H02 1.2030-8 9.740-10 1.7980-8 1.4590-9 1.9560-8 1.5870-9 2.1380-8 1.7350-9 2.3440-8 1.9190-9

H2 2.5750-9 1.594-11 1.1520-9 7.132-12 9.734-10 6.028-12 8.144-10 5.044-12 6.451-10 4.118-12

H2Q 9.4171-2 9.4177-2 9.4173-2 9.6181-2 9.6173-2 9.6181-2 9.6174-2 9.6182-2 9.6175-2 9.6182-2

H202 4.812-10 5.480-11 1.0740-9 1.225-10 1.2730-9 1.449-10 1.5220-9 1.732-10 1.8630-9 2.121-10

H2S04 2.7009-9 8.1474-8 2.7537-8 6.1720-7 4.4321-8 9.2322-7 7.3040-0 1.4040-4 1.2812-7 2.2402-6

NO 9.5129-5 1.4918-5 9.5118-5 1.4915-5 9.5115-5 1.4914-5 9.5111-5 1.4913-5 9.5104-5 1.4912-5

N02 1.0155-4 5.2439-7 2.2702-4 1.1744-4 2.4840-4 1.3918-4 3.2101-4 1.4433-4 3.9311-6 2.0349-4

NQ3 1.282-13 2.831-14 4.407-13 1.414-13 8.969-13 1.900-13 1.281-12 2.827-13 1.921-12 4.240-13

N2 7.3731-1 7.3737-1 7.3732-1 7.3742-1 7.3732-1 7.3743-1 7.3733-1 7.3743-1 7.3733-1 7.3744-1

N20 5.4401-9 1.0143-9 1.2410-8 2.2719-9 1.4920-8 2.4880-9 1.7832-8 3.2124-9 2.1839-8 3.9344-9

NAOH 2.499-10 3.944-13 1.104-10 9.205-14 9.245-11 6.542-14 7.422-11 4.530-14 6.057-11 2.973-14

NA2S04 3.372-11 8.234-12 4.706-11 3.394-12 7.574-11 2.544-12 8.484-11 1.870-12 9.398-11 1.285-12

0 3.5190-9 1.979-11 1.5730-9 8.850-12 1.3300-9 7.479-12 1.1120-9 6.257-12 9.083-10 5.109-12

OH 1.5443-4 5.5734-8 1.0340-6 3.7267-8 9.5050-7 3.4240-8 8.6947-7 3.1336-8 7.8544-7 2.8315-8

02 4.7197-2 4.7182-2 6.7181-2 6.7145-2 6.7177-2 6.7137-2 6.7171-2 6.7130-2 6.7144-2 6.7121-2

03 1.922-12 1.014-13 4.296-12 2.249-13 5.083-12 2.484-13 6.074-12 3.200-13 7.438-12 3.928-13

S02 3.4407-4 2.4348-4 3.3204-4 1.4501-4 3.2242-4 1.4901-4 3.1148-4 1.3272-4 2.9734-4 1.152B-4

503 3.0810-5 1.5134-4 6.2824-5 2.2927-4 7.2224-5 2.4497-4 8.3339-5 2.6078-4 9.7430-5 2.7739-4

11, MOL NT 28.880 28.882 28.880 28.883 28.880 28.883 28.881 28.883 28.881 28.883

PHASE FRACTION 1.0000 0 SOLUTION 2

1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0 1.0000 0

NAOH(L) 2.0703-7 1.7300-8 4.5714-7 2.0184-8 5.3414-7 2.0085-8 6.3144-7 1.9860-9 7.5274-7 1 OQEQJI

NA2S03 (L) 1.825-12 0.000 0 8.114-12 0.000 0 1.084-11 0.000 0 1.452-11 0.000 0 1.970-11 0.000 0

NA2S04(I) 0.000000 7.3444-2 0.000000 1.5139-1 0.000000 1.4012-1 0.000000 1.4480-1 0.000000 1.7195-1 NA2S04IL) 5.0749-4 0.000000 5.0479-3 0.000000 7.9822-3 0.000000 1.2775-2 0.000000 2.1224-2 0.000000 NA2V2Q6IU 2.1947-1 1.3178-1 2.1443-1 3.4424-2 2.1085-1 2.5940-2 2.0499-1 1.7814-2 1.9467-1 1.1524-2 MA4V207 (S) 8.2440-8 4.5140-9 7.8490-8 3.415-10 7.6020-8 1.711-10 7.1760-8 8.044-11 4.4540-0 3.343-11

V203IS) 2.4040-4 1.1690-8 4.8140-7 2.3910-9 3.4420-7 1.7120-9 2.4130-7 1.2010-9 1.6120-7 8.017-10

V2Q5IL) 7.7982-1 7.9474-1 7.80S2-1 8.1199-1 7.8117-1 8.1392-i 7.8223-1 8.1539-1 7.8411-1 8.1453-1

H, MOL NT 195.47 187.12 194.97 178.12 194.43 177.11 194.00 176.34 193.10 175.74 PMSE FRACTION 1.2311-7 1.3281-7 PURE SPECIES PHASE FRACTIONS (IF

1.2348-7

ANY)

1.4501-7 1.2404-7 1.4452-7 1.2444-7 1.4770-7 1.2572-7 1.4842-7

ADDITIONAL PRODUCTS WHICH WERE (B6IDERED BUT MHOSE MOLE FRACTIONS WERE LESS THAN O.lOOOOHl FDR AU. ASSI9ED COOITI

SOLUTION 1 C CH CH2 CH2Q CH2D2 013 CH204 CH30 CH4 CH CN CN2 OH COS CS CS2 C2 C2H C3C C2 GW C2H4Q2 C2H404 C2H5 cm CH3N2CH3 C2H50H CH30CH3 C2N C2 C2Q C3H60 N-C3H7 I-C3H7 C3HB 1-C3H7W C3Q2 C4 C4 N-C4M0 I-C4H10 C4N2 C5 C4H5 C4H50 C4H4 C4H50H C7HB C8 NHC8H18 I-C8H18 0-C12H9 C12H10 HOI ICO f«CO H2N2 H2S N NCQ m W2 wa N2H4 N204 N205 M3 NA NA NAH NAO NA2 NA2C2N2 NA20 NA2Q3G S 91 SN SO

S2 S20 S8 V VN VO m

SOLUTION 2

NAOH(A) V205IS) NA20IC) NA20IA) NA2Q(L) NA2SU3IS) NA2S04IIV) NA2V206IS) NA6V208(S) NA6V208IL) V2

PURE SPECIES

C(GR) C7H8IL) C8H18IL) H20(S) H20IL) H2S04IL) MIS) N2H6S04IS) NAIS) NA

NACN(S) NACN(L) NAQ2(S) NA2C03(1) NA2C03I2) NA2QJ3IU NA2Q2IA) NA2Q2IB) NA2SI1) NA NA2S(L) SIS) S(L) VIS) V(L) NAV308IS) NA2V12Q31IS) NA2V12Q3KL) VOIS) VO

'AE(S) VQ2(S) V02(L)
10 V PPM singular latrix, iteration 27 variable 1 71

CASE MO. 8701 333 l.OZ SULFUR, 10 NA,

P, ATM 1.0000 1.0000

T, OEG K SOLUTION 1 1172.0 977.0

AR 8.8043-1 8.8048-3

CO 3.0470-9 9.383-12

CC2 9.0028-2 9.0034-2

H 3.330-12 4.799-15 no 1.514-12 1.651-14 mi 4.1476-9 1.6158-9 m: 1.32-11 1.528-11 H02 1.2030-3 9.760-10

H2 2.5750-9 1.594-11 H20 9.6170-2 9.6177-2

H2Q2 4.012-10 5.480-11 H2S04 2.6999-9 8.1435-8

10 9.5129-5 1.4919-5 NQ2 1.0155-6 5.2640-7

N2 7.3731-1 7.3739-1 ICO 5.6401-9 1.0163-9 NAOH 7.6960-9 1.147-12 NA2S04 3.1970-8 6.951-11 0 3.5190-9 1.979-11 OH 1.5463-6 5.5734-0

02 6.7190-2 6.7103-2

03 1.922-12 1.016-13

S02 3.6393-4 2.4336-4

S03 3.0799-5 1.5126-4

M, MOL MT 28.880 -28.882 PHASE FRACTION 1.0000 0 1.0000 0 SOLUTION 2 NAOH(L) 6.3758-6 5.0295-0

NA2S03(S) 0.000 0 5.620-12

NA2S03(L) 1.7299-9 0.000000

NA2S04(I) 0.000000 6.2005-1

NA2S04(L) 4.8135-1 0.000000 NA2V20ML) 5.1653-1 2.2165-1

NA4V207IS) 1.8436-4 6.4143-0

NA6V208IS) 3.205-10 0.000 0

V203(S) 5.9600-9 2.3294-9

V2D5IL) 1.9332-3 1.5830-1

If, MOL iff 194.74 170.91 PHASE FRACTION 2.3725-7 3.2387-7

PURE SPECIES PHASE FRACTIONS (IF AN1) ADDITIONAL PRODUCTS WHICH MERE CONSIDERED BUT WHOSE IttE FRACTIONS MERE LESS THAN 0. 100006-11 FOR ALL ASSI9Q COCITI

SOLUTION 1 C CH CH2 CH20 CH2Q2 00 cat CH30 0*4 at oc cm COS CS CS2 C2 cat C2H2

C2H4 C2H402 C2H404 06 C2H6 CH3N2CH3 C2H50H CH30CH3 cat C2Q C3 C3H60 N-C3H7 I-C3H7 C3HB 1-C3H70H C3Q2 C4

N-C4H10 I-C4H10 C4N2 C5 C6H5 C6IOO C6H6 C6H50H C7HB N-C8H18 I-C8H18 0-C12H9 C12H10 lOt HCO PfftCQ H2N2 ICS

NCO NH MC HO MO N2H4 N2D4 N205 N3

NACN m NAO NA2 NA2C2N2 NA20 NA2Q2H2 S SH

SOSOLUTIQf S2

2 520 S8 V VN VO VQ2

NAOH(A) NA20IC) PU£ SPECIES

NA20(A) NA20IL) NA2S04(IV) NA2V206 (S) NA6V208(L) V2D3IL) V205(S)

C(GR) C7H0IL) C8H18(L) H20(S) H20(L) H2S04IL) VN(S) NaflS04(S) NA(S) NACN(S) NACN(L) NAQ2(S) NA2C03(1) NA2C03I2) NA2C03(L) NA2D2IA) NA2Q2IB) NA2SU)

NA2S(L) SIS) S(L) V(S) V(L) NAV308IS) NA2V12031 (S) NA2V1203KL) VO(S)

VQ2(S) V02(S) VQ2IU

STOP

SCS
72

Appendix B. CFBL calculations of Na2 S04 deposition rates for selected fuel

impurity levels from Table 2. Calculations are repeated for

two different wall temperatures, 977 and 1172K.
CFBL THEORY FOR SODIUM SULFATE DEPOSITION RATE 7

CASE NO. 8701 131 0.1 ppm Na, 1%S, 0.1 ppm V V1R0P1HT

- - INPUT PARAMETERS (ALL GAS PROPERTIES PERTAIN TO TJ # PJ)

RUN = 19 TO (K) = 1806.000

TW (K) = 1172.000

TYPE = 0 PO (ATM) = PJ (ATM) = Fuel/Air Mass Ratio (F) = 0.045380

Air Flow Rate (WA, G/SEC) = 2.94000

Dia. Cyl. Target (DIAW, CM) = 0.31800

Length (hgt) Target (LW, CM) = 3.81000

Dia. Jet Nozzle (DJ, CM) = 6.03300

Observed Deposition rate (UOBS, FSORET? = T MG/HR) =

1.068000

1.000000

0.0045

I=1=NAOH , I=2=NA , I=3=NA2S04 , I=6=NACL

OPTIONAL PARAMETERS

Nozzle Discharge Coef (DC) = 1.000000

SHAPE = 0.0000 DIV = 0.0000 TURBULANCE

TURB = 0.0000

TURIN = 0.0000 PERCENT

TURL (CM) = 0.00000

I D(I) NU( I

SC(I) X(I), J X(I),W TAU(I)

1 0.27773E+01 0.39893E+01 0. 10853E+01 0.50180E-08 0. 13280E-08 0.45016E-01

2 0.351 12E+01 0.36321E+01 0.85843E+00 0.41340E-09 0.00000E+00 *0. 15846E-01

3 0. 17005E+01 0.48542E+01 0. 17725E+01 0. 14160E- 16 0.95190E-09 0. 17019E+00

6 0.23382E+01 0.42736E+01 0. 12891E+01 O.OOOOOE+OO 0.00000E+00 0.92532E-01

F(SORET),

1.02268 0 0.99210 0 1.08751 -0 1.04698 0

YNAJ YNAW YSJ YSW 0.543140E-08 0.323180E-08 0.394772E-03 0. 394881 E- 03

Average Molec. Wt.= 28.81275

Turbulance factor = 1.00000

Re(EFF) = 57.533

Total Na mass flux to surface (SUM, G/CM**2/SEC) = 1.65482E-11

Total S mass flux to surface (SMS, G/CM**2/SEC) = 3.92336E-07

Na-to-S molar flux ratio at the surface = 0.0001

PREDICTED NA2S04 DEPOSITION RATE (MG/HR) = 7.00474E-04

ERROR (%) = -8.443E+01

GM = 1.26949

TJ (K) = 1780.95

PR = 0.690190

MOLE FRACTIONS

X(N2) = 0.755099

X(02) = 0.065770

X(H20) = 0.089565

X(C02) = 0.089565

RH0J(G/CM**3) UJ(CM/S) ETAMIX(POISE) LAMIX(CAL/CM/K/S)

0. 197159E-03 0.545317E+03 0.594261E-03 0.279215E-03

CMIX(CAL/G/S)

0.324288E+00

M(I)

.89010E-03

. 10953E-03

. 29915E-03

. 00000E+00
CFBL THEORY FOR SODIUM SULFATE DEPOSITION RATE 74

NO. 8701 231 1.0 ppm Na, 1%S, 0.1 ppm V V1R0P1HT

INPUT PARAMETERS (ALL GAS PROPERTIES PERTAIN TO TJ,PJ)

RUN = 19 TYPE = 0 TO (X) = 1806.000 PO (ATM) = 1.068000

TW (K) = 1172.000 PJ (ATM) = 1.000000

Fuel/Air Mass Ratio (F) = 0.045380

Air Flow Rate (WA, G/SEC) = 2.94000

Dia. Cyl. Target (DIAW, CM) = 0.31800

Length (hgt) Target (LW, CM) = 3.81000

Dia. Jet Nozzle (DJ, CM) = 6.03300

Observed Deposition rate (WOBS, MG/HR) = 0.0045

FSORET? = T

OPTIONAL PARAMETERS

Nozzle Discharge Coef (DC) = 1.000000

SHAPE ~ 0.0000 DIV = 0.0000 TURBULANCE

TURB = 0.0000

TURIN = 0.0000 PERCENT

TURL (CM) = 0.00000

I =1=NAOH , I=2=NA ,I =3=NA2S04 , I=6=NACL

D(I)

# • ’ i • —

NU( I

)

SC(I) X(I), J X(I),U TAU(I) F(SORET) ,

I

0.27773E+01 0.39893E+01 0. 10853E+01 0.50180E-07 0.64140E-08 0.45016E-01 1.02268

0.351 12E+01 0.36321E+01 0.85843E+00 0.41340E-08 O.OOOOOE+OO -0. 15846E-01 0.99210

0 . 1 7005E+01 0.48542E+01 0. 17725E+01 0 . 14160E- 14 0.22220E-07 0. 17019E+00 1.08751 0.23382E+01 0.42736E+01 0.1 2891 E+01 0.00000E+00 0.00000E+00 0.92532E-01 1 . 04698

YNAJ YNAU YSJ YSW 543140E-07 0.508540E-07 0.394772E-03 0.394880E-03

Average Molec. Wt.= 28.81275

Turbu lance factor = 1.00000

Re(EFF) - 57.533

Total Na mass flux to surface (SUM, G/CM**2/SEC) = Total S mass flux to surface (SMS, G/CM**2/SEC) = Na-to-S molar flux ratio at the surface =

1 .07891E- 10

3. 92381 E- 07

0.0004

PREDICTED NA2S04 DEPOSITION RATE (MG/HR) = 4.56697E-03

ERROR (%) = 1.488E+00

GM = 1.26949

TJ (K) = 1780.95

PR = 0.690190

MOLE FRACTIONS

X(N2) = 0.755099

X(02) = 0.065770

X(H20) = 0.089565

X(C02) = 0.089565

HOJ(G/CM**3) UJ(CM/S) ETAMIX(POISE) LAMIX(CAL/CM/K/S)

. 197159E-03 0.545317E+03 0. 594261 E- 03 0. 27921 5E- 03

CMIX(CAL/G/S)

0.324288E+00

M(I)

. 10455E-01

. 10953E-02

.69830E-02

.00000E+00
CFBL THEORY FOR SODIUM SULFATE DEPOSITION RATE

CASE NO. 8701 331 10 ppm Na, 1%S, 0.1 ppm V V1R0P1HT

INPUT PARAMETERS (ALL GAS PROPERTIES PERTAIN TO TJ,PJ)

RUN = 19 TYPE = 0 TO (<) = 1806.000 PO (ATM) = 1.068000

TW (K) = 1172.000 PJ (ATM) = 1.000000

Fuel/Air Mass Ratio (F) = 0.045380

Air Flow Rate (WA f G/SEC) = 2.94000

Dia. Cyl. Target (DIAW, CM) * 0.31800

Length (hgt) Target (LW, CM) = 3.81000

Dia. Jet Nozzle (DJ, CM) = 6.03300

Observed Deposition rate (WOBS, MG/HR) = 0.0045

FSORET? = T ,

I =1 =NAOH ,

I =2=NA , I=3=NA2S04 , I=6=NACL

OPTIONAL PARAMETERS

Nozzle Discharge Coef (DC) = 1.000000

SHAPE = 0.0000 DIV = 0.0000 TURBULANCE

TURB = 0.0000

TURIN = 0.0000 PERCENT

TURL (CM) = 0.00000

I D ( I

)

NU( I

)

see I ) X(I), J X(I),W TAU(I)

1 0.27773E+01 0.39893E+01 0. 10853E+01 0.50180E-06 0. 1 1060E-07 0.45016E-01

2 0.351 12E+01 0.36321E+01 0.85843E+00 0.41340E-07 0.1 43 1 0E - 1

1

*0. 15846E-01

3 0. 1 7005E+01 0.48542E+01 0. 17725E+01 0. 14160E* 12 0.66020E-07 0. 17019E+00

6 0.23382E+01 0.42736E+01 0. 12891E+01 0.00000E+00 0.00000E+00 0.92532E-01

F(SORET) ,

I

1.02268 0 0.99210 0 1.08751 -0 1.04698 0

YNAJ 0.543140E-06

YNAW

0.1 43 1 01 E - 06

YSJ 0.394762E-03

YSW

0. 394675E- 03

Average Molec. Ut.= 28.81275

Turbulance factor = 1.00000

Re(EFF) = 57.533

Total Na mass flux to surface (SUM, G/CM**2/SEC) = Total S mass flux to surface (SMS, G/CM**2/SEC) = Na-to-S molar flux ratio at the surface =

2.52220E-09

3 . 93834E • 07

0.0089

GM = 1.26949

TJ (K) = 1780.95

PR = 0,690190

MOLE FRACTIONS

X(N2) = 0.755099

X(02) = 0.065770

X(H20) = 0.089565

X(C02) = 0.089565

PREDICTED NA2S04 DEPOSITION RATE (MG/HR) = 1.06763E-01 ERROR (%) = 2. 273E+03

RHOJ(G/CM**3) UJ(CM/S)

0. 197159E-03 0.545317E+03

ETAMIX(POISE) LAMIX(CAL/CM/K/S)

0.594261E-03 0.279215E-03

CMIX(CAL/G/S)

0.324288E+00

M(I)

. 1 1656E+00

. 10952E-01

.20748E-01

. 00000E+00
CASE NO.- 8701 132

CFBL THEORY FOR SODIUM SULFATE DEPOSITION RATE

0.1 ppm Na, 1%S, 1.0 ppm V V1R0P1HT

INPUT PARAMETERS -

- (ALL GAS PROPERTIES PERTAIN TO TJ,PJ)

7

RUN = 19 TYPE = 0 TO (K) = 1806.000 PO (ATM) = TW (K) = 1172.000 PJ (ATM) = Fuel /Air Mass Ratio (F) = 0.045380

Air Flow Rate (WA, G/SEC) = 2.94000

Dia. Cyl. Target (DIAW, CM) = 0.31800

Length (hgt) Target (LW, CM) = 3.81000

Dia. Jet Nozzle (DJ, CM) = 6.03300

Observed Deposition rate (WOBS, MG/HR) =

1.068000

1.000000

0.0045

FSORET? = T

I=1=NAOH ,I =2=NA , I=3=NA2S04 , I=6=NACL

OPTIONAL PARAMETERS

Nozzle Discharge Coef (DC) = 1.000000

SHAPE = 0.0000 DIV = 0.0000 TURBULANCE

TURB = 0.0000

TURIN = 0.0000 PERCENT

TURL (CM) = 0.00000

I DO) NU( I

)

SCO) X(I), J X(I),W TAU(I) F(SORET) ,

I

M(I)

1 0.27773E+01 0.39893E+01 0. 10853E+01 0.50180E-08 0.24180E-09 0.45016E-01 1.02268 0.1 1359E-02

2 0.351 12E+01 0.36321E+01 0.85843E+00 0.41340E-09 0.00000E+00 -0. 15846E-01 0.99210 0.10953E-03

3 0 . 1 7005E+01 0.48542E+01 0. 17725E+01 0.141 60E - 1

6

0.31580E- 10 0. 17019E+00 1.08751 -0.99245E-05

6 0.23382E+01 0.42736E+01 0.1 2891 E+01 0.00000E+00 0.00000E+00 0.92532E-01 1.04698 0.00000E+00

YNAJ 0.543140E-08YNAW 0.304960E-09

YSJ 0.394772E-03YSW 0.394880E-03 '

Average Molec. Wt.= 28.81275

Turbulance factor = 1.00000

Re(EFF) = 57.533

Total Na mass flux to surface (SUM, G/CM**2/SEC) = Total S mass flux to surface (SMS, G/CM**2/SEC) = Na-to-S molar flux ratio at the surface =

2.91878E- 1

1

3.92340E-07

0.0001

PREDICTED NA2S04 DEPOSITION RATE (MG/HR) = 1.23550E-03

ERROR (%) = -7.254E+01

GM

TJ (K) PR MOLE

X(N2)

X(02)

X(H20)

X(C02)

= 1.26949

= 1780.95

= 0.690190

FRACTIONS

= 0.755099

= 0.065770

= 0.089565

= 0.089565

RH0J(G/CM**3)

0. 197159E-03

UJ(CM/S)

0.545317E+03

ETAMIX(POISE) LAMIX(CAL/CM/K/S)

0. 594261 E- 03 0. 27921 5E- 03

CMIX(CAL/G/S)

0.324288E+00

cr\
CFBL THEORY FOR SODIUM SULFATE DEPOSITION RATE

CASE NO.- 8701 232 1.0 ppm Na, 1%S, 1.0 ppm V V1R0P1HT

INPUT PARAMETERS (ALL GAS PROPERTIES PERTAIN TO TJ,PJ)

RUN = 19 TYPE = 0 TO (K) = 1806.000 po (ATM) = 1.068000

TW (K) = 1172.000 pj (ATM) = 1.000000 Fuel/Air Mass Ratio (F) = 0.045380

Air Flow Rate (WA, G/SEC) = 2.94000

Dia. Cyl. Target (DIAW, CM) = 0.31800

Length (hgt) Target (LW, CM) = 3.81000

Dia. Jet Nozzle (DJ, CM) = 6.03300

Observed Deposition rate (WOBS, MG/HR) = FSORET? = T

I =1 =NAOH , I=2=NA , I=3=NA2S04 , I=6=NACL

OPTIONAL PARAMETERS

Nozzle Discharge Coef (DC) = 1.000000

SHAPE = 0.0000 DIV = 0.0000 TURBULANCE

TURB = 0.0000

TURIN = 0.0000 PERCENT

TURL (CM) = 0.00000

I D( I

)

1 0.27773E+01

2 0.351 12E+01

3 0. 17005E+01

6 0.23382E+01

NU( I

)

0.39893E+01

0.36321E+01

0.48542E+01

0.42736E+01

SC(I)

0. 10853E+01 0.85843E+00

0.17725E+01

0.1 2891 E+01

X(I),

0.50180E-07

0.41340E-08

0. 14160E- 14 0.00000E+00

J X(I),W

0.44220E-08

0.00000E+00

0. 10560E-07

0.00000E+O0

TAU(I) 0.45016E-01

-0. 15846E-01

0. 17019E+00

0.92532E-01

F(SORET),

1.02268 0 0.99210 0 1.08751 -0 1.04698 0

YNAJ 0.543140E-07

YNAW 0.255420E-07

YSJ 0.394772E-03

YSU 0.394880E-03

Average Molec. Ut.= 28.81275

Turbu lance factor = 1.00000

Re(EFF) = 57.533

Total Na mass flux to surface (SUM, G/CM**2/SEC) = 2.05108E-10

Total S mass flux to surface (SMS, G/CM**2/SEC) = 3.92364E-07

Na-to-S molar flux ratio at the surface = 0.0007

GM

TJ (K) PRMOLE

X(N2)

X(02)

X(H20)

X(C02)

= 1.26949

= 1780.95

= 0.690190

FRACTIONS

= 0.755099

= 0.065770

= 0.089565

= 0.089565

PREDICTED NA2S04 DEPOSITION RATE (MG/HR) = 8.68209E-03

ERROR (%) = 9.294E+01

RHOJ(G/CM**3) UJ(CM/S) ETAMIX(POISE) LAMIX(CAL/CM/K/S) CMIX(CAL/G/S)

0.197159E-03 0.545317E+03 0.594261E-03 0.279215E-03 0.324288E+00

M(I)

. 10905E-01

. 10953E-02

.33186E-02

. 00000E+00
CFBL THEORY FOR SODIUM SULFATE DEPOSITION RATE 73

CASE NO.- 8701 332 10. ppm Na, 1%S, 1.0 ppm V V1R0P1HT

INPUT PARAMETERS (ALL GAS PROPERTIES PERTAIN TO TJ,PJ)

RUN = 19 TYPE = 0 TO (K) = 1806.000 PO (ATM) = 1.068000

TW (K) = 1172.000 PJ (ATM) = 1.000000 Fuel/Air Mass Ratio (F) = 0.045380

Air Flow Rate (WA, G/SEC) = 2.94000

Dia. Cyl. Target (DIAW, CM) = 0.31800

Length (hgt) Target (LW, CM) = 3.81000

Dia. Jet Nozzle (DJ, CM) = 6.03300

Observed Deposition rate (WOBS, MG/HR) = 0.0045

FSORET? = T

I=1=NAOH , I=2=NA , I=3=NA2S04 , I=6=NACL

OPTIONAL PARAMETERS

Nozzle Discharge Coef (DC) = 1.000000

SHAPE = 0.0000 DIV = 0.0000 TURBULANCE

TURB = 0.0000

TURIN = 0.0000 PERCENT

TURL (CM) = 0.00000

I D ( I

)

NU( I

)

SCO) X(I), J X(I),W TAU(I) F(SORET) ,

I

M( I

)

1 0.27773E+01 0.39893E+01 0. 10853E+01 0.50180E-06 0. 10760E-07 0.45016E-01 1.02268 0. 1 1663E+00

2 0.351 12E+01 0.36321E+01 0.85843E+00 0.41340E-07 0. 13920E- 1

1

-0.15846E-01 0.99210 0. 10952E-01

3 0.17005E+01 0.48542E+01 0. 17725E+01 0. 14160E- 12 0.62430E-07 0. 17019E+00 1.08751 -0. 19620E-01

6 0.23382E+01 0.42736E+01 0.1 2891 E+01 O.OOOOOE+OO 0.00000E+00 0.92532E-01 1.04698 0.00000E+00

YNAJ 0.543 HOE -06

YNAW

0. 135621E-06

YSJ 0.394762E-03YSW 0.394682E-03

Average Molec. Ut„= 28.81275

Turbulance factor = 1.00000.

Re(EFF) = 57.533

Total Na mass flux to surface (SUM, G/CM*1lr 2/SEC) = Total S mass flux to surface (SMS, G/CM**2/SEC) = Na*to-S molar flux ratio at the surface =

2.55046E-09

3.93775E-07

0.0090

PREDICTED NA2S04 DEPOSITION RATE (MG/HR) = 1.07959E-01

ERROR (%) = 2.299E+03

GM

TJ (K) PRMOLE

X(N2)

X(02)

X(H20)

X(C02)

= 1.26949

= 1780.95

= 0.690190

FRACTIONS

= 0.755099

= 0.065770

= 0.089565

= 0.089565

RHOJ(G/CM**3) UJ(CM/S) ETAMIX(POISE) LAMIX(CAL/CM/K/S) CMIX(CAL/G/S)

0. 1 971 59E * 03 0.545317E+03 0.594261E-03 0.279215E-03 0.324288E+00
CFBL THEORY FOR SODIUM SULFATE DEPOSITION RATE 73

CASE NO.- 8701 133 0.1 ppm Na, 1%S, 10. ppm V V1R0P1HT

-

• INPUT PARAMETERS (ALL GAS PROPERTIES PERTAIN TO TJ,PJ)

RUN = 19 TYPE = 0 TO (K) = 1806.000 PO (ATM) = TW (K) = 1172.000 PJ (ATM) = Fuel/Air Mass Ratio (F) = 0.045380

Air Flow Rate (WA, G/SEC) = 2.94000

Dia. Cyl. Target (DIAW, CM) = 0.31800

Length (hgt) Target (LW, CM) = 3.81000

Dia. Jet Nozzle (DJ, CM) = 6.03300

Observed Deposition rate (WOBS, MG/HR) = FSORET? = T

1.068000 1.000000

0.0045

I =1 =NAOH , I=2=NA ,

I =3=NA2S04 , I=6=NACL

OPTIONAL PARAMETERS

Nozzle Discharge Coef (DC) = 1.000000

SHAPE = 0.0000 DIV = 0.0000 TURBULANCE

TURB = 0.0000

TURIN = 0.0000 PERCENT

TURL (CM) = 0.00000

I D ( I

)

1 0.27773E+01

2 0.351 12E+01

3 0. 17005E+01

6 0.23382E+01

NU(I)

0.39893E+01

0.36321E+01

0.48542E+01

0.42736E+01

SCO)

0. 10853E+01 0.85843E+00

0. 17725E+01

0.1 2891 E+01

X(I),

0.50180E-08

0.41340E-09

0. 14160E* 16 O.OOOOOE+OO

J X(I),U

0.70300E- 10 0.00000E+00

0.26690E- 1

1

0.00000E+00

TAU(I)

0.45016E-01

0. 15846E-01

0. 1 70 1 9E+00 0.92532E-01

F(SORET),I

1.02268 0 0.99210 0 1.08751 -0 1.04698 0

YNAJ YNAW YSJ YSW 0.543140E-08 0.756380E-10 0.394762E-03 0.394880E-03

Average Molec. Wt.= 28.81275

Turbulance factor = 1.00000

Re(EFF) = 57.533

Total Na mass flux to surface (SUM, G/CM**2/SEC) = 3.03192E- 1

1

Total S mass flux to surface (SMS, G/CM**2/SEC) = 3.92260E-07

Na-to-S molar flux ratio at the surface = 0.0001

PREDICTED NA2S04 DEPOSITION RATE (MG/HR) = 1.28339E-03

ERROR (%) = -7.1 48E+0

1

GM = 1.26949

TJ (K) = 1780.95

PR = 0.690190

MOLE FRACTIONS

X(N2) = 0.755099

X(02) = 0.065770

X(H20) = 0.089565

X(C02) = 0.089565

RHOJ(G/CM**3) UJ (CM/S)

0. 197159E-03 0.545317E+03

ETAMIX(POISE) LAMIX(CAL/CM/K/S)

0. 594261 E- 03 0. 27921 5E- 03 CMIX(CAL/G/S)

0.324288E+00

M( I

)

. 1 1747E-02

. 10953E-03

.83877E-06

. 00000E+O0
CFBL THEORY FOR SODIUM SULFATE DEPOSITION RATE

CASE NO.- 8701 233 1.0 ppm Na, 1%S, 10. ppm V V1R0P1HT

INPUT PARAMETERS (ALL GAS PROPERTIES PERTAIN TO TJ,PJ)

RUN = 19 TYPE = 0 TO (K) = 1806.000 PO (ATM) =

‘

1 .068000

TW (K) = 1172.000 PJ (ATM) = 1.000000

Fuel /Air Mass Ratio (F) - 0.045380

Air Flow Rate (WA, G/SEC) = 2.94000

Dia. Cyl. Target (DIAU, CM) = 0.31800

Length (hgt) Target (LW, CM) = 3.81000

Dia. Jet Nozzle (DJ, CM) r 6.03300

Observed Deposition rate (UOBS, MG/HR) = 0.0045

FSORET? = T

I=1=NAOH ,

I =2=NA , I=3=NA2S04 , I=6=NACL

OPTIONAL PARAMETERS

Nozzle Discharge Coef (DC) = 1.000000

SHAPE = 0.0000 DIV = 0.0000 TURBULANCE

TURB = 0.0000

TURIN = 0.0000 PERCENT

TURL (CM) = 0.00000

I DO) NU( I

)

SCO) X(I), J X(I),W TAU(I) F(SORET) ,

I

M( I

)

1 0.27773E+01 0.39893E+01 0. 10853E+01 0.50180E-07 0.24990E-09 0.45016E-01 1.02268 0. 1 1850E-01

2 0.351 12E+01 0.36321E+01 0.85843E+00 0.41340E-08 0.00000E+00 -0. 15846E-01 0.99210 0.1 0953E - 02

3 0 . 1 7005E+01 0 .48542E+01 0. 17725E+01 0. 14160E- 14 0.33720E* 10 0.17019E+00 1 .08751 -0. 10597E-04

6 Q.23382E+01 0.42736E+01 0.1 2891 E+01 0.00000E+00 0.00000E+00 0.92532E-01 1.04698 0.00000E+00

YNAJ YNAW YSJ YSW

0.543 HOE -07 0.317340E-09 0.394762E-03 0.394880E-03

Average Molec. Ut.= 28.81275

Turbulance factor = 1.00000

Re(EFF) = 57.533

Total Na mass flux to surface (SUM, G/CM**2/SEC)

Total S mass flux to surface (SMS, G/CM**2/SEC)

Na*to*S molar flux ratio at the surface

= 3.05563E- 10

= 3.92260E-07

= 0.0011

PREDICTED NA2S04 DEPOSITION RATE (MG/HR) = 1.29343E-02

ERROR (%) = 1.874E+02

GM = 1.26949

TJ (K) = 1780.95

PR = 0.690190

MOLE FRACTIONS

X(N2) = 0.755099

X(02) = 0.065770

X(H20) = 0.089565

X(C02) = 0.089565

RHOJ (G/CM**3) UJ(CM/S)

0. 197159E-03 0. 54531 7E+03

ETAMIX(POISE) LAMIX(CAL/CM/K/S) ,CMIX(CAL/G/S)

0. 594261 E- 03 0.279215E-03 0.324288E+00
CFBL THEORY FOR SODIUM SULFATE DEPOSITION RATE 81

:ASE NO; 8701 333 10. ppm Na, 1%S, 10. ppm V V1R0P1HT

- - INPUT PARAMETERS - - (ALL GAS PROPERTIES PERTAIN TO TJ,PJ)

RUN = 19 TYPE = 0 TO (K) = 1806.000 PO (ATM) = 1.068000

TW (K) = 1172.000 PJ (ATM) = 1.000000 Fuel/Air Mass Ratio (F) = 0.045380 OPTIONAL PARAMETERS

Air Flow Rate (WA, G/SEC) = 2.94000 Nozzle Discharge Coef (DC) = 1.000000

Dia. Cyl. Target (DIAW, CM) = 0.31800 SHAPE = 0.0000 DIV = 0.0000

Length (hgt) Target (LW, CM) = 3.81000 TURBULANCE

Dia. Jet Nozzle (DJ, CM) = 6.03300 TURB = 0.0000

Observed Deposition rate (WOBS, MG/HR) = 0.0045 TURIN = 0.0000 PERCENT

FSORET? = T TURL (CM) = 0.00000

I =1 =NAOH , I=2=NA , I=3=NA2S04 , I=6=NACL

D( I

)

NU( I

)

SC(I) X(I), • J X(I),W TAU(I) F(SORET) ,

M( I

)

0.27773E+01 0.39893E+01 0. 10853E+01 0.50180E-06 0.76960E-08 0.45016E-01 1.02268 0. 1 1732E+00

0.351 12E+01 0.36321E+01 0.85843E+00 0.41340E-07 0.00000E+00 *0. 15846E-01 0.99210 0.10953E-01

0. 17005E+01 0.48542E+01 0. 17725E+01 0.14160E-12 0.31970E-07 0. 17019E+00 1.08751 -0.10047E-01 0.23382E+01 0.42736E+01 0. 12891E+01 0.00000E+00 0.00000E+00 0.92532E-01 1.04698 O.OOOOOE+OO

YNAJ YNAW YSJ YSW

543 HOE -06 0.716360E-07 0.394762E-03 0. 394761 E- 03

Average Molec. Wt.= 28.81275

TurbuLance factor = 1.00000

Re(EFF) = 57.533

Total Na mass flux to surface (SUM, G/CM**2/SEC) = 2.79299E-09

Total S mass flux to surface (SMS, G/CM**2/SEC) = 3.93162E-07

Na-to-S molar flux ratio at the surface = 0.0099

PREDICTED NA2S04 DEPOSITION RATE (MG/HR) = 1.18225E-01 ERROR (%) = 2.527E+03

GM = 1.26949

TJ (K) = 1780.95

PR = 0.690190

MOLE FRACTIONS

X(N2) = 0.755099

X(02) = 0.065770 / X(H20) = 0.089565

X(C02) = 0.089565

RHOJ(G/CM**3) UJ(CM/S) ETAMIX(POISE) LAMIX(CAL/CM/K/S) CMIX(CAL/G/S)

0. 197159E-03 0.545317E+03 0. 594261 E- 03 0. 27921 5E- 03 0.324288E+00
CFBL THEORY FOR SODIUM SULFATE DEPOSITION RATE

CASE NO/ 8701 131 0.1 ppm Na, 1%S, 0.1 ppm V V1R0P1B.CFB

INPUT PARAMETERS (ALL GAS PROPERTIES PERTAIN TO TJ,PJ)

RUN = 19 TYPE = 0 TO (K) = 1806.000 PO (ATM) = 1 .068000

TW (K) = 977.000 PJ (ATM) = 1.000000 Fuel/Air Mass Ratio (F) = 0.045380

Air Flow Rate (WA, G/SEC) = 2.94000

Dia. Cyl. Target (DIAW, CM) = 0.31800

Length (hgt) Target (LW, CM) = 3.81000

Dia. Jet Nozzle (DJ, CM) = 6.03300

Observed Deposition rate (WOBS, MG/HR) = 0.0045

FSORET? = T

I =1 =NAOH , I=2=NA , I=3=NA2S04 , I=6=NACL

OPTIONAL PARAMETERS

Nozzle Discharge Coef (DC) = 1.000000

SHAPE = 0.0000 DIV = 0.0000 TURBULANCE

TURB = 0.0000

TURIN = 0.0000 PERCENT

TURL (CM) = 0.00000

I D( I

)

NU( I

)

SC(I) X(I), J X(I),W TAU(I) F(SORET) ,

I

M(I)

1 0.27773E+01 0.39604E+01 0. 10853E+01 0.50180E-08 0.1 1390E- 1

1

0.61792E-01 1.03121 0. 1 191 6E - 02

2 0.351 12E+01 0.36058E+01 0.85843E+00 0.41340E-09 0.00000E+00 -0.20278E-01 0.98990 0. 10849E-03

3 0. 17005E+01 0.48190E+01 0. 17725E+01 0. 14160E* 16 0.68640E* 10 0.22782E+00 1.11823 -0.20627E-04

6 0.23382E+01 0.42426E+01 0.1 2891 E+0

1

0.00000E+00 0.00000E+00 0. 12757E+00 1.06514 0.00000E+00

YNAJ YNAW 0.543140E-Q8 0.138419E-09YSJ 0.394772E-03YSW 0.394830E-03

Average Molec. Ut.= 28.81275

Turbulance factor =' 1.00000

Re(EFF) = 57.533

Total Na mass flux to surface (SUM, G/CM**2/SEC) = 3.02262E-11

Total S mass flux to surface (SMS, G/CM**2/SEC) = 6.47981E-07

Na-to-S molar flux ratio at the surface = 0.0001

PREDICTED NA2S04 DEPOSITION RATE (MG/HR) = 1.27946E-03

ERROR (%) = -7. 1 57E-*-01

GM = 1.26949

TJ (K) = 1780.95

PR = 0.690190

MOLE FRACTIONS

X(N2) = 0.755099

X(02) = 0.065770

X(H20) = 0.089565

X(C02) = 0.089565

RH0J(G/CM**3) UJ(CM/S)

0. 197159E-03 0. 54531 7E+03

ETAMIX(POISE) LAMIX(CAL/CM/K/S)

0. 594261 E- 03 0.279215E-03

CMIX(CAL/G/S)

0.324288E+00

co
CFBL THEORY FOR SODIUM SULFATE DEPOSITION RATE 8

CASE NO.' 8701 231 1.0 ppm Na, 1%S, 0.1 ppm V V1R0P1B.CFB

INPUT PARAMETERS (ALL GAS PROPERTIES PERTAIN TO TJ,PJ)

RUN = 19 TYPE = 0 TO (K) = 1806.000 PO (ATM) = 1.068000

TW (K) = 977.000 PJ (ATM) = 1.000000

Fuel /Air Mass Ratio (F) = 0.045380

Air Flow Rate (WA, G/SEC) = 2.94000

Dia. Cyl. Target (DIAW, CM) = 0.31800

Length (hgt) Target (LW, CM) = 3.81000

Dia. Jet Nozzle (DJ, CM) = 6.03300

Observed Deposition rate (WOBS, FSORET? = T

MG/HR) = 0.0045

OPTIONAL PARAMETERS

Nozzle Discharge Coef (DC) = 1.000000 SHAPE = 0.0000 DIV = 0.0000 TURBULANCE

TURB = 0.0000

TURIN = 0.0000 PERCENT

TURL (CM) = 0.00000

I=1=NAOH ,

I =2=NA , I=3=NA2S04 , I=6=NACL

I D ( I ) NU( I

)

SCO) X(I), J X(I),W TAU(I) F(SORET) ,

M( I

)

1 0.27773E+01 0.39604E+01 0. 10853E+01 0.50180E-07 0. 14230E- 1

0.61792E-01 1 .03121 0.1 191 8E -01

2 0.351 12E+01 0.36058E+01 0.85843E+00 0.41340E-08 0.00000E+00 -0.20278E-01 0.98990 0. 10849E-02

3 0. 17005E+01 0.48190E+01 0.17725E+01 0. 14160E* 14 0. 1071 0E- 09 0.22782E+00 1.11823 -0.32183E-04

6 0.23382E+01 0.42426E+01 0.1 2891 E+01 0.00000E+00 0.00000E+00 0. 12757E+00 1.06514 0.00000E+00

YNAJ 0.543140E-07YNAW 0.215623E-09YSJ 0.394772E-03YSW 0.394800E-03

Average Molec. Wt.= 28.81275

T-urbulance factor = 1.00000

Re(EFF) = 57.533

Total Na mass flux to surface (SUM, G/CM**2/SEC) = Total S mass flux to surface (SMS, G/CM**2/SEC) = Na-to-S molar flux ratio at the surface =3.06427E- 10 6.48180E-07

0.0007

PREDICTED NA2S04 DEPOSITION RATE (MG/HR) = 1.29709E-02

ERROR (7.) = 1.882E+02

GM = 1.26949

TJ (K) = 1780.95

PR = 0.690190

MOLE FRACTIONS

X(N2) = 0.755099

X(02) = 0.065770

X(H20) = 0.089565

X(C02) = 0.089565

RHOJ(G/CM**3)

0. 197159E-03

UJ(CM/S)

0. 54531 7E+03

ETAMIX(POISE) LAM I X ( CAL/CM/K/S

)

0. 594261 E- 03 0. 27921 5E- 03

CMIX(CAL/G/S)

0.324288E+00

O')
CFBL THEORY FOR SODIUM SULFATE DEPOSITION RATE

CASE NO.' 8701 331 10 ppm Na, 1%S, 0.1 ppm V V1R0P1B.CFB

- - INPUT PARAMETERS -

- (ALL GAS PROPERTIES PERTAIN TO TJ,PJ)

RUN = 19 TYPE = 0 TO (K) = 1806.000 PO (ATM) = 1.068000

TW (K) = 977.000 PJ (ATM) = 1.000000

Fuel/Air Mass Ratio (F) = 0.045380 OPTIONAL PARAMETERS

Air Flow Rate (WA, G/SEC) = 2.94000 Nozzle Discharge Coef (DC) = 1.000000

Dia. Cyl. Target (DIAW, CM) = 0.31800 SHAPE = 0.0000 DIV = 0.0000

Length (hgt) Target (LW, CM) = 3.81000 TURBULANCE

Dia. Jet Nozzle (DJ, CM) = 6.03300 TURB = 0.0000

Observed Deposition rate (WOBS, FSORET? = T

MG/HR) = 0.0045 TURIN = 0.0000 PERCENT

TURL (CM) = 0.00000

I =1 =NAOH ,I =2=NA , I=3=NA2S04 , I=6=NACL

I D( I

)

NU( I

)

SC(I) X(I), J X(I),W TAU(I) F(SORET) ,

I

M( I

)

1 0.27773E+01 0.39604E+01 0. 10853E+01 0.50180E-06 0.1 4530E - 1

1

0.61792E-01 1.03121 0. 1 1918E+00

2 0.351 12E+01 0.36058E+01 0.85843E+00 0.41340E-07 0.46440E* 17 -0.20278E-01 0.98990 0.10849E-01

3 0. 17005E+01 0.48190E+01 0. 17725E+01 0. 14160E- 12 0.1 1 160E-09 0.22782E+00 1.11823 -0.33482E-04

6 0.23382E+01 0.42426E+01 0.1 2891 E+01 0.00000E+00 0.00000E+00 0. 12757E+00 1.06514 0.00000E+00

YNAJ YNAW YSJ YSW 0.543140E-06 0.224653E-09 0.394762E-03 0.394560E-03

Average Molec. Wt .= 28.81275

TurbuLance factor = 1.00000

Re(EFF) = 57.533

Total Na mass flux to surface (SUM, G/CM**2/SEC) = Total S mass flux to surface (SMS, G/CM**2/SEC) = Na-to-S molar flux ratio at the surface =

3.071 15E-09 6.49682E-07

0.0066

PREDICTED NA2S04 DEPOSITION RATE (MG/HR) = 1.30000E-01

ERROR (%) = 2.789E+03

GM = 1.26949

TJ (K) = 1780.95

PR = 0.690190

MOLE FRACTIONS

X(N2) = 0.755099

X(02) = 0.065770

X(H20) = 0.089565

X(C02) = 0.089565

RHOJ(G/CM**3) UJ(CM/S) ETAMIX(POI SE ) LAMIX(CAL/CM/K/S) CMIX(CAL/G/S)

0. 197159E-03 0.545317E+03 0.594261E-03 0.279215E-03 0.324288E+00

oo
CFBL THEORY FOR SODIUM SULFATE DEPOSITION RATE

ZASE NO.- 8701 132 0.1 ppm Na, 1%S, 1.0 ppm V V1R0P1B.CFB

• INPUT PARAMETERS - * (ALL GAS PROPERTIES PERTAIN TO TJ , PJ

)

RUN = 19 TYPE = 0 TO (K) = 1806.000 PO (ATM) = 1.068000

TW (K) = 977.000 PJ (ATM) = 1.000000 Fuel/Air Mass Ratio (F) = 0.045380 OPTIONAL PARAMETERS

Air Flow Rate (WA, G/SEC) = 2.94000 Nozzle Discharge Coef (DC) = 1.000000

Dia. Cyl . Target (DIAW, CM) = 0.31800 SHAPE == 0.0000 DIV = 0.0000

Length (hgt) Target (LW, CM) = 3.81000 TURBULANCE

Dia. Jet Nozzle (DJ, CM) = 6.03300 TURB = 0.0000

Observed Deposition rate (WOBS, MG/HR) = 0.0045 Turin = 0.0000 PERCENT

FSORET? = T TURL (CM) = 0,00000

i=i=na6h ,

I =2=NA , I =3=NA2S04 , I=6=NACL

D ( I

)

NU( I ) SC(I) X(I), J X(l),w TAU(I) F(SORET) ,

0.27773E+01 0.39604E+01 0. 10853E+01 0.50180E- 08 0.39400E- 12 0.61792E-01 1.03121

0.351 12E+01 0.36058E+01 0.85843E+00 0.41340E- 09 0. 00000E+00 -0.20278E-01 0.98990

0. 17005E+01 0.48190E+01 0. 17725E+01 0. 14160E* 16 0.82120E* 1

0.22782E+00 1.11823 - 0.23382E+01 0.42426E+01 0.1 2891 E+01 0. 00000E+00 0. OOOOOE+OO 0. 12757E+00 1.06514

YNAJ YNAU YSJ YSW 543140E-08 0. 168180E* 10 0.394772E-03 0.394830E-03

Average Mo lee. Ut.= 28.81275

Turbu lance factor = 1.00000

Re(EFF) = 57.533

Total Na mass flux to surface (SUM, G/CM**2/SEC) = Total S mass flux to surface (SMS, G/CM**2/SEC) = Na-to-S molar flux ratio at the surface =

3 . 06591 E - 1

6. 47981 E- 07

0.0001

PREDICTED NA2S04 DEPOSITION RATE (MG/HR) = 1.29778E-03

ERROR (%) = *7. 1 16E+01

GM

TJ (K) PRMOLE

X(N2)

X(02)

X(H20)

X(C02)

= 1.26949

= 1780.95

= 0.690190

FRACTIONS

= 0.755099

= 0.065770

= 0.089565

= 0.089565

RH0J(G/CM**3) UJ(CM/S)

0.197159E-03 0. 54531 7E+03

ETAMIX(POISE) LAMIX(CAL/CM/K/S) CMIX(CAL/G/S)

0. 594261 E- 03 0.279215E-03 0.324288E+00

M( I

)

.1191 8E - 02

. 1 0849E - 03 .24677E-05 .OOOOOE+OO
CFBL THEORY FOR SODIUM SULFATE DEPOSITION RATE

CASE NO: 8701 232 1.0 ppm Na, 1%S, 1.0 ppm V V1R0P1B.CFB

INPUT PARAMETERS (ALL GAS PROPERTIES PERTAIN TO TJ,PJ)

RUN = 19 TYPE = 0 TO (K) = 1806.000 PO (ATM) = 1.068000

TW (K) = 977.000 PJ (ATM) = 1.000000 Fuel/Air Mass Ratio (F) = 0.045380 OPTIONAL PARAMETERS

Air Flow Rate (WA, G/SEC) = 2.94000 Nozzle Discharge Coef (DC) = 1.000000

Dia. Cyl. Target (DIAW, CM) = 0.31800 SHAPE = 0.0000 DIV = 0.0000

Length (hgt) Target (LW, CM) = 3.81000 TURBULANCE

Dia. Jet Nozzle (DJ, CM) = 6.03300 TURB = 0.0000

Observed Deposition rate (WOBS, FSORET? = TMG/HR) = 0.0045 TURIN = 0.0000 PERCENT

TURL (CM) = 0.00000

I=1=NAOH , I=2=NA ,

I =3=NA2S04 , I=6=NACL

I D( I

)

NU( I

)

see I ) X(I), J X(I),W TAU(I) F(SORET) ,

I

M( I

)

1 0.27773E+01 0.39604E+01 0. 10853E+01 0.50180E-07 0.11460E-11 0.61792E-01 1.03121 0. 1 1918E-01

2 0 .351 12E+01 0.36058E+01 0.85843E+00 0.41340E-08 0.00000E+00 -0.20278E-01 0.98990 0. 10849E-02

3 0. 17005E+01 0.48190E+01 0. 17725E+01 0. 14160E* 14 0.69430E- 10 0.22782E+00 1.11823 •0.20863E-04

6 0.23382E+01 0.42426E+01 0. 12891E+01 0.00000E+00 0.00000E+00 0. 12757E+00 1.06514 0.00000E+00

YNAJ 0.543140E-07YNAW

0. 140006E-09

YSJ YSW 0.394772E-03 0.394800E-03

3 . 06696E * 1

0

6.48180E-07

0.0007

PREDICTED NA2S04 DEPOSITION RATE (MG/HR) = 1.29822E-02

ERROR (%) = 1.885E+02

GM = 1.26949

TJ (<) = 1780.95

PR = 0.690190

MOLE FRACTIONS

X(N2) = 0.755099

X(02) = 0.065770

X(H20) = 0.089565

X(C02) = 0.089565

Average Molee. Wt.= 28.81275

Turbuiance factor = 1.00000

Re(EFF) = 57.533

Total Na mass flux to surface (SUM, G/CM**2/SEC) = Total S mass flux to surface (SMS, G/CM**2/SEC) = Na-to-S molar flux ratio at the surface =

RHOJ (G/CM**3) UJ(CM/S) ETAMIX(POISE) LAMIX(CAL/CM/K/S)

0. 197159E-03 0.545317E+03 0.594261E-03 0.279215E-03

CMIX(CAL/G/S)

0.324288E+00
CFBL THEORY FOR SODIUM SULFATE DEPOSITION RATE 87

ASE NO.- 8701 332 10. ppm Na, 1%S, 1.0 ppm V V1R0P1B.CFB

INPUT PARAMETERS (ALL GAS PROPERTIES PERTAIN TO TJ,PJ)

RUN = 19 TYPE = 0 TO (K) = 1806.000 PO (ATM) = 1.068000

TW (K) = 977.000 PJ (ATM) = 1.000000 Fuel/Air Mass Ratio (F) = 0.045380

Air Flow Rate (WA, G/SEC) = 2.94000

Dia. Cyl. Target (DIAW, CM) = 0.31800

Length (hgt) Target (LW, CM) = 3.81000

Dia. Jet Nozzle (DJ, CM) = 6.03300

Observed Deposition rate (WOBS, MG/HR) = 0.0045

FSORET? = T

OPTIONAL PARAMETERS

Nozzle Discharge Coef (DC) = 1.000000

SHAPE = 0.0000 DIV = 0.0000 TURBULANCE

TURB = 0.0000

TURIN = 0.0000 PERCENT

TURL (CM) = 0.00000

I =1 =NAOH , I=2=NA , I=3=NA2S04 , I=6=NACL

D ( I ) NU( I

)

SC(I) X(I), J X(I),W TAU(I) F(SORET) ,

0.27773E+01 0.39604E+01 0. 10853E+01 0.50180E-06 0. 14240E* 10.61792E-01 1.03121 0 0.351 12E+01 0.36058E+01 0.85843E+00 0.41340E-07 0.45500E- 17 -0.20278E-01 0.98990 0 0. 17005E+01 0.48190E+01 0. 17725E+01 0. 14160E- 12 0. 1071 0E* 09 0.22782E+00 1.11823 -0 0.23382E+01 0.42426E+01 0. 12891E+01 0.00000E+00 0.00000E+00 0. 12757E+00 1.06514 0

YNAJ YNAW YSJ YSW

543 HOE *06 0.215624E-09 0.394762E-03 0.394560E*03

Average Molec. Wt.= 28.81275

Turbulance factor = 1.00000

Re(EFF) = 57.533

Total Na mass flux to surface (SUM, G/CM**2/SEC) = Total S mass flux to surface (SMS, G/CM**2/SEC) = Na-to-S molar flux ratio at the surface =3.071 18E- 09 6.49682E-07

0.0066

PREDICTED NA2S04 DEPOSITION RATE (MG/HR) = 1.30001E-01

ERROR (%) = 2.789E+03

GM = 1.26949

TJ (K) = 1780.95

PR = 0.690190

MOLE FRACTIONS

X(N2) = 0.755099

X(02) = 0.065770

X(H20) = 0.089565

X(C02) = 0.089565

RHOJ(G/CM**3) UJ (CM/S)

0 . 197159E-03 0.545317E+03

ETAMIX(POISE) LAM I X ( CAL/CM/K/S ) CMIX(CAL/G/S)

0. 594261 E- 03 0.279215E-03 0.324288E+00

M( I

)

. 1 1918E+00

. 10849E-01 .32130E-04

.00000E+00
CFBL THEORY FOR SODIUM SULFATE DEPOSITION RATE

CASE NO, 8701 133 0.1 ppm Na, 1%S, 10. ppm V V1R0P1B.CFB

- • INPUT PARAMETERS (ALL GAS PROPERTIES PERTAIN TO TJ,PJ)

RUN = 19 TYPE = 0 TO (K) = 1806.000 PO (ATM) = 1.068000

TW (K) = 977.000 PJ (ATM) = 1.000000

Fuel/Air Mass Ratio (F) = 0.045380

Air Flow Rate (WA, G/SEC) = 2.94000

Dia. Cyl. Target (DIAW, CM) - 0.31800

Length (hgt) Target (LW, CM) = 3.81000

Dia. Jet Nozzle (DJ, CM) = 6.03300

Observed Deposition rate (WOBS, MG/HR) = 0.0045

FSORET? = T

OPTIONAL PARAMETERS

Nozzle Discharge Coef (DC) = 1.000000

SHAPE = 0.0000 DIV = 0.0000 TURBULANCE

TURB = 0.0000

TURIN = 0.0000 PERCENT

TURL (CM) = 0.00000

I=1=NAOH , I=2=NA , I=3=NA2S04 , I=6=NACL

I D(I) NU(I) see I ) X(I), J X(I),W TAU(I) F(SORET) ,

I

M( I )

1 0.27773E+01 0.39604E+01 0. 10853E+01 0.50180E-08 0. 12060E* 12 0.61792E-01 1.03121 0.1191 8E - 02

2 0.351 12E+01 0.36058E+01 0.85843E+00 0.41340E-09 0.00000E+00 •0.20278E-01 0.98990 0.10849E-03

3 0. 17005E+01 0.48190E+01 0. 17725E+01 0. 14160E- 16 0.76920E* 12 0.22782E+00 1.11823 -0.231 14E-06

6 0.23382E+01 0.42426E+01 0.1 2891 E+01 0.00000E+00 0.00000E+00 0. 12757E+00 1.06514 O.OOOOOE+OO

YNAJ 0.543140E-08YNAW

0. 165900E- 1

1

YSJ 0.394762E-03YSW 0.394820E-03

Average Molec. Wt.= 28.81275

Turbulance factor = 1.00000

Re(EFF) = 57.533

Total Na mass flux to surface (SUM, G/CM**2/SEC) = 3.07134E-11

Total S mass flux to surface'(SMS, G/CM**2/SEC) = 6.47967E-07

Na-to-S molar flux ratio at the surface = 0.0001

PREDICTED NA2S04 DEPOSITION RATE (MG/HR) = 1.30008E-03

ERROR (%) = -7.111E+01

GM = 1.26949

TJ (K) = 1780.95

PR = 0.690190

MOLE FRACTIONS

X(N2) = 0.755099

X(02) = 0.06577,0

X(H20) = 0.089565

X(C02) = 0.089565

RH0J(G/CM**3) UJ(CM/S) ETAMIX(POISE) LAMIX(CAL/CM/K/S)

0.1 971 59E - 03 0.545317E+03 0. 594261 E- 03 0. 27921 5E- 03

CMIX(CAL/G/S)

0.324288E+00

a

'i
CFBL THEORY FOR SODIUM SULFATE DEPOSITION RATE

CASE NO.- 8701 233 1.0 ppm Na, 1%S, 10. ppm V V1R0P1B.CFB

- - INPUT PARAMETERS (ALL GAS PROPERTIES PERTAIN TO TJ,PJ)

RUN = 19 TYPE = 0 TO (K) = 1806.000 PO (ATM) = 1.068000

TW (K) = 977.000 pj (ATM) = 1.000000 Fuel/Air Mass Ratio (F) = 0.045380

Air Flow Rate (WA, G/SEC) = 2.94000

Dia. Cyl. Target (DIAW, CM) = 0.31800

Length (hgt) Target (LW, CM) = 3.81000

Dia. Jet Nozzle (DJ, CM) = 6.03300

Observed Deposition rate (WOBS, MG/HR) = FSORET? = T

I =1 =NAOH , I=2=NA , I=3=NA2S04 , I=6=NACL

OPTIONAL PARAMETERS

Nozzle Discharge Coef (DC) = 1.000000 SHAPE = 0.0000 DIV = 0.0000 TURBULANCE

TURB = 0.0000

TURIN = 0.0000 PERCENT

TURL (CM) = 0.00000

I D(I)

1 0.27773E+01

2 0.351 12E+01

3 0. 17005E+01

6 0.23382E+01

NU(I)

0.39604E+01

0.36058E+01

0.48190E+01

0.42426E+01

SCO)

0. 10853E+01 0.85843E+00

0. 17725E+01

0.1 2891 E+01

X(I),

0.50180E-07

0.41340E-08

0. 14160E- 14 0.00000E+00

J X(I),W

0.39460E - 12 O.OOOOOE+OO

0.82360E- 1

0.00000E+00

TAU(I) 0.61792E-01

-0.20278E-01 '0.22782E+00 0.12757E+00

F(SORET) ,

1.03121 0 0.98990 0 1.11823 -0 1.06514 0

YNAJ 0.543140E-07

YNAU

0. 168666E- 10

YSJ 0.394762E-03

YSW 0.394820E-03

Average Molec. Wt.= 28.81275

Turbulance factor = 1.00000

Re(EFF) = 57.533

Total Na mass flux to surface (SUM, G/CM**2/SEC) = 3.07135E-10

Total S mass flux to surface (SMS, G/CM**2/SEC) = 6.47967E-07

Na-to-S molar flux ratio at the surface = 0.0007

PREDICTED NA2S04 DEPOSITION RATE (MG/HR) = 1.30008E-02

ERROR (%) = 1.889E+02

GM

TJ (K) PRMOLE

X(N2)

X(02)

X(H20)

X(C02)

= 1.26949

= 1780.95

= 0.690190

FRACTIONS

= 0.755099

= 0.065770

= 0.089565

= 0.089565

RHOJ(G/CM**3) UJ(CM/S)

0.197159E-03 0.545317E+03

ETAMIX(POISE) LAMIX(CAL/CM/K/S)

0. 594261 E- 03 0.279215E-03

CMIX(CAL/G/S)

0.324288E+00

M( I

)

. 1 1918E- 01

. 10849E-02

.24744E-05

. OOOOOE+OO
• CFBL THEORY FOR SODIUM SULFATE DEPOSITION RATE

CASE NO: 8701 333 10. ppm Na, 1%S, 10. ppm V V1R0P1B.CFB

INPUT PARAMETERS (ALL GAS PROPERTIES PERTAIN TO TJ,PJ)

RUN = 19 TYPE = 0 TO (K) = 1806.000 PO (ATM) = 1.068000

TW (K) = 977.000 PJ (ATM) = 1.000000 Fuel/Air Mass Ratio (F) = 0.045380 OPTIONAL PARAMETERS

Air Flow Rate (WA, G/SEC) = 2.94000' Nozzle Discharge Coef (DC) = 1.000000

Dia. Cyl. Target (DIAU, CM) = 0.31800 SHAPE := 0.0000 DIV = 0.0000

Length (hgt) Target (LW, CM) = 3.81000 TURBULANCE

Dia. Jet Nozzle (DJ, CM) = 6.03300 TURB = 0.0000

Observed Deposition rate (UOBS, MG/HR) = 0.0045 TURIN = 0.0000 PERCENT

FSORET? = T TURL (CM) = 0.00000

I =1 =NAOH , I=2=NA , 1=3=NA2S04 ,

I =6=NACL

I D( I ) NU( I

)

SC(I) X(I>, J X(I),W TAU(I) F(SORET) ,

I

M( I

)

1 0.27773E+01 0.39604E+01 0. 10853E+01 0.50180E-06 0.11 470E - 1

1

0.61792E-01 1.03121 0. 1 1918E+00

2 0.351 12E+01 0.36058E+01 0.85843E+00 0.41340E-07 0.00000E+00 -0.20278E-01 0.98990 0. 10849E-01

3 0. 17005E+01 0.48190E+01 0. 17725E+01 0.141 60E - 12 0.69510E* 10 0.22782E+00 1.11823 - 0.20834E-04

6 0.23382E+01 0.42426E+01 0. 12891E+01 0.00000E+00 O.OOOOOE+OO 0.12757E+00 1.06514 0.00000E+00

YNAJ 0.543140E-06

YNAW 0.140167E-09YSJ 0.394762E-03YSW 0.394620E-03

Average Molec. Wt.= 28.81275

Turbulance factor = 1.00000

Re(EFF) = 57.533

Total Na mass flux to surface (SUM, G/CM**2/SEC) = Total S mass flux to surface (SMS, G/CM**2/SEC) = Na*to-S molar flux ratio at the surface =

3.07145E-09

6.49285E-07

0.0066

PREDICTED NA2S04 DEPOSITION RATE (MG/HR) = 1.30012E-01

ERROR (%) = 2.789E+03 '

GM = 1.26949

TJ (K) = 1780.95

PR = 0.690190

MOLE FRACTIONS

X(N2) = 0.755099

X(02) = 0.065770

X(H20) = 0.089565

X(C02) = 0.089565

RHOJ(G/CM**3) UJ(CM/S) ETAMIX(POISE) LAMIX(CAL/CM/K/S)

0. 197159E-03 0. 54531 7E+03 0. 594261 E- 03 0. 27921 5E- 03

CMIX(CAL/G/S)

0.324288E+00

vo
NBS-1T4A (REV. 2«8C) U.S. DEPT. OF COMM.

BIBLIOGRACHIC DATA

SHEET (See instructions)

1. PUBLICATION OR

REPORT NO.

NBSIR 87-3628

2. Performing Organ. Report No. 3. Publication Date

DECEMBER 1987

4. TITLE* AN D SUBTITLE

Model for Molten Salt Corrosion of (Co , Cr) -Based Superalloys

5. AUTHOR(S)

-> Lawrence P. Cook and David W. Bonnell

NATIONAL BUREAU OF STANDARDS

U.S. DEPARTMENT OF COMMERCE

GAITHERSBURG, MD 20899

7. Contract/Grant No.

8 . Type of Report & Period Covered

9.

SPONSORING ORGANIZATION NAME AND COMPLETE ADDRESS (Street. City. State. ZIP)

10.

SUPPLEMENTARY NOTES

CZZ] Docunient describes a computer^program; SF-185, FIPS Software Summary, is

11.

ABSTRACT (A 200-word or less factual summary of most significant information, bibliography or literature survey, mention it here)

attached.

If document includes a significant

An integrated equilibrium kinetic model is described for treating the chemical

solution component of corrosion of (Co , Cr) -based superalloys by the (Na, S,

V) -molten salts originating from impurities present in hydrocarbon fuels. Gas

phase chemistry and gas phase/condensed phase precipitate interactions are

modeled using the NASA-Lewis multicomponent free energy minimization program

(CEC) . Salt deposition rates are calculated with the aid of a chemical frozen

boundary layer (CFBL) program. Solubilities of superalloy components (Co and

Cr) are modeled from phase equilibrium data, and rate of solution is described

by assuming a very thin steady state oxide film, with formation and

dissolution occurring according to a parabolic rate law. A range of steady

state corrosion rates can be predicted using this approach which are in

general agreement with the range of reported test rig results. Further model

development would benefit from additional experimental phase equilibrium data

on the system Na2 0-Co0-Cr2 03 -S03 -V2 05

.

2. KEY WORDS (Six to twelve entries; alphabetical order; capitalize only proper names; and separate key words by semicolons) chromium; cobalt; high temperature solubility; hot corrosion; molten salts; sodium;

sulfate; sulfur; superalloys, vanadate

3. AVAILABILITY

"

|~xl Unlimited

I I For Official Distribution. Do Not Release to NTIS

Order From Superintendent of Documents, U.S. Government Printing Office, Washington,

14. NO. OF

PRINTED PAGES

D.C. 93

15. Price

O rder From National Technical Information Service (NTIS), Springfield, VA. 22161 $13.95

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