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If) NBS TECHNICAL NOTE 1 206

U.S. DEPARTMENT OF COMMERCE / National Bureau of Standards

GAMPHI-A Database

of Activity and Osmotic Coefficients

for Aqueous Electrolyte Solutions

QC

100

.U5753

No. 1206

1935

R. N. Goldberg, J. L Manley, and R. L Nuttall
rwi

M he National Bureau of Standards' was established by an act of Congress on March 3, 1901. The M Bureau's overall goal is to strengthen and advance the nation's science and technology and facilitate tneir effective application for public benefit. To this end, the Bureau conducts research and provides: (1) a

basis for the nation's physical measurement system, (2) scientific and technological services for industry and

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The Bureau's technical work is performed by the National Measurement Laboratory, the National

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• Basic Standards^

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Gaithcrsburg, MD 20899. 'Some divisions within the center are located at Boulder, CO 80303. 'Located at Boulder, CO, with some elements at Gaithcrsburg, MD.
GAMPHI—A Database „TM»..bu,TM

OF STANDARDS of Activity and Osmotic Coefficients ^T mb^

for Aqueous Electrolyte Solutions auoo

R. N.Goldberg, J. L Manley, and R. L. Nuttall 1^%^^

Chemical Thermodynamics Division (^' ~^

Center for Chemical Physics

National Measurement Laboratory

National Bureau of Standards

Gaithersburg, MD 20899

Q, F:

Q

U.S. DEPARTMENT OF COMMERCE, Malcolm Baldrige, Secretary

NATIONAL BUREAU OF STANDARDS, Ernest Ambler, Director

Issued March 1985
National Bureau of Standards Technical Note 1206

Natl. Bur. Stand. (U.S.), Tech. Note 1206, 27 pages (Mar. 1985)

CODEN: NBTNAE

U.S. GOVERNMENT PRINTING OFFICE

WASHINGTON: 1985

For sale by the Superintendent of Documents, U.S. Government Printing Office, Washington, DC 20402
Table of Contents

1. Introduction 1

2. Equations Used to Calculate Activity and Osmotic Coefficients 1

3. Database Designations 6

4. Additional Gibbs Energy Properties 7

5. Installation of Program 8

6. Interactive Use of Program 9

7. Use of SUBROUTINE GAMPHI From a User-written Program 12

8. Acknowledgments 18

9. References 19

10. Glossary 22

Abstract

A database of activity and osmotic coefficients for 350 binary

aqueous electrolyte solutions at 298.15 K has been assembled together

with a collection of subroutines for utilizing the database. The computer

codes, which are written in FORTRAN 77, can be used either interactively

or from user-written programs to calculate values of the activity and

osmotic coefficients at selected molalities.

Key words: activity coefficient; database; electrolyte solutions;

FORTRAN; Gibbs energy; osmotic; salts; thermodynamics;

water.

XIX

1 . Introduction

A database of activity (T^) and osmotic coefficients ((p) for 350

binary aqueous electrolyte solutions at 298.15 K has been assembled

together with a collection of subroutines for utilizing the database. The

codes, which are written in FORTRAN 77, can be used either interactively

or individual subroutines can be referenced via FORTRAN CALL statements

from user-written programs.

The data are contained in FORTRAN DATA statements which, for each

binary electrolyte solution, contain (1) the name of the cation and anion

in the binary salt, (2) the literature reference from which the data were

obtained, (3) the minimum and maximum molality for which the data are

valid, (4) a designation of an internal database name to which the data

set belongs, (5) a designation as to whether or not the data are considered to be primary or non-primary for a given salt in the entire database, (6) an integer which indicates which equation or model is used to

calculate the value of T^ and (j), (7) the number of parameters in the

model, and (8) the parameters for the model. Items (4) and (5) are needed

since there is frequently more than one set of data for a given salt in

the entire database. The user can select whichever data set he wishes or

he can simply specify the primary or default one. During execution of the

program all of this information and the calculated values of Y^ and <}> are

returned to the user.

2. Equations Used to Calculate Activity and Osmotic Coefficients

Activity and osmotic coefficients are calculated using any of several

different equations. The equations used in this database, with the

values of the Debye-Hiickel constants which have been used in them are:
Equation 1^

ilnY^ = -Aj^lz^z^ll^/2/(1 + P^I^^^) +_E P.m^^ ^^ i=2

(j) = 1 - A^lz^ZgllCl + P^I^/^) - 2 and + PiI^/2) - (1 + Pil''/2)}/(p3i)

+ Z [(i-1)/i]P.m.^^"''^

i=2 ^ ^

k^ = 0.5108ilS,n(10)

Equation 2

For electrolytes of charge type 2 (see table 1):

JlnY^ = -2A„I^^^ - (2/3)A^ lS,nI + Z P.m^^""^^^^

I in in i = 1 '

<f) = 1 - (2/3)A^I^/2 - (1/3)A2l(JlnI + 1/2) + Z {(i + 1)/(i + 3) }Pim^ ^""^ ^ ^^

where A^^ = 0.51084 in 10

Equation 3

ZnV, = -%lz,zjl^^2 * j, P,.(i'"'2

i=1

4. = 1 -(l/3)A^lzcZall^^^ + .Z [(i + 1)/(i+3)]Piin^i''^^/2

A^ = 0.51084Jln(10)

^ See Glossary for definitions of quantities
Equation 4

(j) = 1 + Iz^z^lf* + B*in+ P^m^

f^ = -A^[I^/2/(i + bI^/2) + (2/b)An(1 + bI^/2)-|

B^ = 2P-L + [2/(a2l)]{l - [1 + al''/2 _ (i /2)a2l]exp(-al^ ^2) }?.

f'J' = -A^I^/2/(T ^ bI^/2)

B'J' = ?! + P2exp(-aI^/2)

b = 1 .2

a = 2.0

A^ = 0.391

Equation 5

UnY^ = Iz^Zglf^ + B'^m + (3/2)Pi^m^

4) = 1 + Iz^Zglf* + B*in + P^m^

r = -A^[I^/2/(T ^. bi1/2) + (2/b)J,n(1 + bI^/2)-,

B^ = 2P^ + [2/(afl)]{ 1 - [1 + cx^l^^^ -(1/2)afl]exp(-a^I^/2)}p^

+ [2/(a|l)]{l - [1 + ^2^^^^ - (1/2)a|l]exp(-a2l^^^)}P3

f* = -A^I^/2/(i ^ bI^/2)

B* = P^ + ?2 expC-a^I^^^) + P3 expC-OjI^^^)

b = 1 .2

a^ = 1.4

(X2 = 12.0

A^ = 0.391
Equation 6

(J) = 1 - AJlndoIz^z^l {(1 + P-Ll^^^)-2Jln(1 + P-^I^^^)

-(1 + PtI^/2)"'' }/(P?I) + J: P.[(i-1)/i]S,n(10)

L ' i=2 ^ m

where A = 0.5108

Equation 7

JlnY^ = -aIz^z^Ii^/^ + E[(Pj + 1)/Pj]P^m^J

(j) = 1 -(1/3)aIzqZ^Ii^^2 + EPjm^J

where the summations run from i = 1, N/2 and j = (1 + N/2), N

and A = 0.5108

Equation 8

N i/2

- i = 1 ^

(() = 1 + Z [i/(i + 2)]P.m^^^

i = 1
Equation 9

f^ = -A^Cl^/2/(1 + bI^/2) + (2/b)an(1 + bI^/2)-|

B^ = 2P^ + [2/(a2l)]| 1 - [1 + aI^/2 _ (i /2)ot2i]exp(-aI^ ^2) |p^

f* = -A^I^/2/(1 + bI^/2)

B* = P^ + P2exp(-al^/^)

B = 1 .2

a = 2.0

A. = 0.51084Jln(10)/3

Equation 10

"Equation" 10 uses a piecewise cubic Hermite function [80FRI/CAR] to

evaluate values of Y^ and -J* from discrete, tabulated values of Y^ and (\) as

a function of molality. The subroutines which are used for the Hermite

function evaluation were written by F. N. Fritsch of Lawrence Livermore

Laboratory and are a part of the CMLIB collection of mathematical software

[84BOI/HOW].
3. Database Designations

The internal database designations, their source(s), and the types

of equations used in them are:

Designation

HAMWU

NBS1

NBS2

NBS3

NBS8

NBSPIT

PITZER

RARD

Reference(s)

72HAM/WU

77STA/NUT, 78G0L/NUT,79G0L/NUT,

79GOL, 81G0L, 81G0L2, 81STA

81STA2

Equation(s)

6

1

2

3

8

9

82PEI/PIT, 79PIT, 73PIT/MAY, 7^PIT/ ^1, 5, 10

MAY, 7^PIT/PET, 77PIT/ROY, 76PIT/SIL,

78PIT/SIL

83RAR, 84RAR, 76RAR/HAB, 77RAR/HAB 7, 10

81RAR/MIL, 81RAR/MIL2, 82RAR/MIL,

82RAR/MIL2, 79RAR/MIL, 77RAR/SHI,

77RAR/SPE, 81RAR/SPE,82RAR/SPE,

76SPE/WEB, 77RAR/WEB

MISC
Database NBSPIT contains values of the parameters in eq. (9) for all

of the salts represented in the databases NBS1 , NBS2, and NBS3. These

values have not previously appeared in the literature.

In a few instances the databases contain more than one set of

parameters for a given correlating equation. This can occur for example,

when a new set of measurements appears in the literature. In such cases

a "/O" is added to the internal database designation.

For a given salt, when there is more than one source of data, a

designation of "P" (primary) has been attached to one of the data sets and

a designation of "NP" attached to the remainder. While this choice is

somewhat arbitrary a "P" designation has usually been attached to those

data sets which cover the widest range of molality.

Database "MISC" contains those data sets which do not belong to any

of the other databases and it exists primarily to accommodate future

expansion of the database. If the user wishes to add additional data, it

is recommended that he do so in SUBROUTINE MISC.

4. Additional Gibbs Energy Properties

Additional Gibbs energy properties of the solvent, solute, and of the

solution can be calculated from the mean ionic activity coefficient and

the osmotic coefficient. The properties of the solvent are:

a-|^ = exp(-vm2<j>/m-]^)

where m^ = 55.5087 mol kg

^1 = ^^^h

where X^ = m-|/(m2 + m^ )

G^^ = vm2RT(1 - (|))/m^

G^ ~ G° = RT8,na^ = -vm2RT<t)/m^
The properties of the solute are:

Y = Y^

"^2 ~ ^2^+

Where m+ = (v^^^ v^^)^^ and v = v^ + v^

G|^ = vRTlnY^

The properties of the solution are:

G®^ = vmjRTd - (j) + inY^)

G - G° = vmjRTLinCmjY^) - (j)]

5. Installation of Program

The GAMPHI package consists of 33 subroutines written in FORTRAN 77.

Adherence to the ASNI FORTRAN standard C78AME] has been verified using the

Sperry FORTRAN verifier [79SPE]. The subroutines are on a magnetic tape

which is available from:

The Office of Standard Reference Data

National Bureau of Standards

Gaithersburg, MD 20899

The logical units for input and output are set in the element MAIN

using the constants NIN and NOUT, respectively; the user should set their

values to the appropriate ones for the computer on which the codes are

being installed. No other changes to the codes should be needed. To

install the interactive version, the individual subroutines must be

compiled and linked together to form an executable element with the

element MAIN as the principal program.
Subroutine GAMPHI can also be used directly with a CALL statement

from a user-written program. For such applications, the user must link

this program to all of the compiled subroutines with the exceptions of

MAIN, UPPER, INTRO, TABLE, CALC, CATION, ANIONS, MENU, HELP, and SEARCH.

The source code for the GAMPHI package including the databases,

requires 413 kilobytes of storage space. The memory requirement during

execution of the program is 446 kilobytes.

To date, the codes have been implemented both on a VAX 11/780 and on

a SPERRY (UNIVAC) 1100/82 computer. On the VAX, the codes were compiled

and linked as a single element using the default options. On the SPERRY

computer, the subroutines were compiled individually using the "0" option

on the FTN compiler and then linked together with element MAIN as the

principal program.

6. Interactive Use of Program

In the sample session which follows, the replies of the user have been

underlined. Note that the replies of the user, with the exception of the

specification of cations and anions, can be either upper or lower case.

COMMAND ("M" GIVES THE MENU)?

m

************ *ie*ie****}/[g}j]j*-k*****ie**i{*-k-k**i(********

C CALCUALTE ACTIVITY AND OSMOTIC COEFFICIENTS

H HELP

LA LIST OF ANIONS IN DATABASE

LC LIST OF CATIONS IN DATABASE

M MENU

Q QUIT

R LIST OF REFERENCES TO DATABASE

S SEARCH THE DATABASE FOR A LIST OF REFERENCES

TO A GIVEN SALT *************************************************

9
COMMAND ("M" GIVES THE MENU)?

c

CATION?

Na+

ANION?

ClSPECIFY DATABASE ("P" SPECIFIES PRIMARY ONE):

P_

WOULD YOU LIKE A TABLE OF ACTIVITY AND OSMOTIC COEFFICIENTS (Y OR N)?

_N

MOLALITY ("-I" TO STOP)?

4.52

THE CATION IS Na+

THE ANION IS ClTHE CHARGE TYPE OF THE SALT IS 1

THE PRIMARY DATABASE WAS USED

THE SELECTED MOLALITY = 4.520000 MOL/KG

THE MIN. AND MAX. MOLALITIES ARE .00000 AND 6.14400 MOL/KG

ACTIVITY COEFFICIENT = .8280

OSMOTIC COEFFICIENT = 1.1546

SEE REFERENCE 72HAM/WU

THE CALCULATION USED EQUATION NO. 6

THE 4 PARAMETERS IN THIS EQUATION ARE;

1.44950000000000000

. 204420000000000000-001

.579269999999999999-002

-.288600000000000000-003

MOLALITY ("-1" TO STOP)?

0.37

ACTIVITY COEFFICIENT = .6970

OSMOTIC COEFFICIENT = .9202

10
MOLALITY ("-1" TO STOP)?

COMMAND ("M" GIVES THE MENU)?

s

CATION (* = WILDCARD)?

Ca+2

ANION (* = WILDCARD)?

ClFOR THE SALT FORMED FROM Ca+2

AND ClDATA HAS BEEN FOUND:

REFERENCE DATABASE MIN. MAX. EQ.

MOLALITIES

.00000 10.00000 1 .00000 10.00000 2

.00000 10.00000 3

.00000 10.77100 9

.00000 2.50000 A .00000 9.00000 7

77STA/NUT NBSl

77STA/NUT NBS2

77STA/NUT NBS3

NBSPIT

79PIT PITZER

77RAR/HAB RARD

END OF SEARCH

COMMAND ("M" GIVES THE MENU)?

_r

WHICH REFERENCE DO YOU WANT ("A" WILL LIST ALL THIRTY-FIVE)?

77RAR/HAb

Rard, J. A., Habenschuss , A., and Spedding, F. H. , J. Chem. Eng . Data *22, 180

(1977)

COMMAND ("M" GIVES THE MENU)?

********A*******gXIT FROM GAMPHI*****************

11
7. Use of SUBROUTINE GAMPHI From a User-written Program

Subroutine GAMPHI is a user-callable subroutine which allows the user

to specify from his own program the cation, anion, molality, and data

base. The quantities which are returned are: Y^^ <|), the number of the

equation used, the minimum and maximum molality for which data exist, the

charge type of the salt, the number of parameters in the model, the

parameters in the model, the literature reference, and an error indicator.

The user written program must contain the following:

DOUBLE PRECISION MOLAL, GAM, PHI, PARAM(150), MIN, MAX

INTEGER EQNO, CTYPE, IFAIL, NUMPAR, NIN, NOUT

CHARACTER DBASE*8, REF*12, CATION*32, ANION*32

C0MM0N/BLK1/NIN, OUT

NIN = #

NOUT = #

CALL GAMPHI (CATION, ANION, MOLAL, DBASE, GAM,

+ PHI, MIN, MAX, CTYPE, NUMPAR, PARAM, REF, IFAIL)

The user must assign numerical values to the logical input and output

units (NIN and NOUT).

The arguments in the SUBROUTINE are:

ANION the name of the anion

CATION the name of the cation

CTYPE the charge type of the binary salt (see table 1

)

12
DBASE

EQNO

GAM

IFAIL

MAX

MIN

MOLAL

NUMPAR

PARAM

PHI

REF

the name of the desired database (see Section 3);

"P" is the recommended default.

the number of the equation used to calculate Y^

and (|)

the value of the activity coefficient

an error indicator with the following values:

no errors

1 no match found for the combination of cation,

anion, and database specified

2 the number of the equation used was found to

be less than zero or greater than ten. This

indicates that there is an error in the database used. This should not occur with the

databases supplied.

3 the molality is out of range.

the maximum molality for which data exist

the minimum molality for which data exist

the molality at which one wishes T^ and 4) to be

calculated

the number of parameters in the model

the parameters in the model

the osmotic coefficient

the literature reference

13
The first four parameters in the CALL statement must be specified in the

user-written codes prior to the CALL statement; the remainder of the

parameters are returned to the calling program. The cations and anions in

the database are listed in Tables 2 and 3.

14
Table 1 . Charge types of binary salts

Salt ty pe Charge type

1

V

1-1 2

1-2; 2-1 2 3

1-3; 3-1 3 4

1-4; 4-1 4 5

2-2 5 2

2-3; 3-2 6 5

2-4; 4-2 7 3

3-3 8 2

3-4; 4-3 9 7

4-4 10 2

5-1; 1-5 11 6

6-1; 1-6 12 7

15
Table 2. Cations in the database.

H+

T1+

Li+

K+

Cs+

(CH3)4N+

( propyl) 4N+

(CH3)3benzyl-N+

(CH3)3S+

(butyl)3S+

Ca+2

Ba+2

Ni+2

Co(NH3)5N02+2

Co(NH3)5F+2

Co(NH3) 5CH3CH2COCH-2

trans-Co( C2H8N2 )NH3N02+2

Pb+2

Mn+2

Zn+2

guanad iniuni+2

choline+2

Al+3

Y+3

Ce+3

Nd+3

Eu+3

TM-3

Ho+3

Tm+3

Lu+3

In+3

Th+4

NH4+

Ag+

Na+

Rb+

CN3H6+

( ethyl ) 4N+

( butyl )4N+

(CH3)2-0-ethylbenzyl-N+

(HOC2H4)N+

Mg+2

Sr+2

Fe+2

Co+2

Co(NH3)5Cl+2

Co(NH3)5CH3COO+2

cis-Co(C2H8N2)NH3N02+2

Co(NH3)5(CH3)2CHCOCH-2

Cu+2

U02+2

Cd+2

ethylenebis( trimethylammonium)+2

Co(C2H8N2)3+3

Sc+3

La+3

Pr+3

Sm+3

Gd+3

Dy+3

Er+3

Yb+3

Ga+3

Cr+3

16
Table 3. Anions in the database.

FC103-

BrIN03-

H2P04-

PF6-

p-toluene sulfonatef ormatebutyratecaproateacid-malonateacid-adipateethane sulfonatebenzene sulfonatep-ethylsulfonatemesitylene sulfonateHP04-2

S04-2

S206-2

HAs04-2

Cr04-2

Pt(CN)4-2

1,2-ethane disulfonate-2

maleate-2

Fe(CN)6-3

Mo(CN)8-4

S03-2

ClC104-

Br03-

N02-

OHH2As04-

CNSacetatepropionatevalerateheptylateacid-succinatemethane sulfonatesulfonate2, 5-dimethylbenzene sulfonatep-ethylbenzene sulfonateC03-2

BlOHlO-2

S203-2

S208-2

B12H12-2

Cr207-2

W04-2

fumarate-2

2, 7-anthraquinone disulfonate-2

Co(CN)6-3

W(CN)8-4

17
8. Acknowledgements

The authors thank Drs. George Dines, David Garvin, David Neumann,

and David Smith-Magowan for their comments on the computer codes and Mr.

David Steckler for entering data into the computer. This research was

sponsored by the U.S. Department of Energy and by the Office of Standard

Reference Data of the National Bureau of Standards.

18
9. References

78AME

"American National Standard Programming Language FORTRAN," American

National Standards Institute, New York, 1978.

84BOI/HOW

Bosivert, R. A., Howe, S. E., and Kahaner, D. K., "Guide to Available

Mathematical Software," NBSIR 84-2824, National Bureau of Standards,

Washington, D.C., 1984.

80FRI/CAR

Fritsch, F. N. and Carlson, R. E., SIAM J. Numer. Anal. n_, 243 (1980).

79G0L

Goldberg, R.N., J. Phys. Chem. Ref. Data _4, 1005 (1979)

81G0L

Goldberg, R. N. , J. Phys. Chem. Ref. Data j_0, 1 (1981).

81G0L2

Goldberg, R. N. , J. Phys. Chem. Ref. Data j_0, 671 (1981).

78G0L/NUT

Goldberg, R. N. and Nuttall, R. L., J. Phys. Chem. Ref. Data 7_, 263

(1978).

79G0L/NUT

Goldberg, R. N. , and Nuttall, R. L. , and Staples, B. R., J. Phys. Chem.

Ref. Data Q, 923 (1979).

72HAM/WU

Hamer, Y. C. and Wu, Y. C, J. Phys. Chem. Ref. Data 3^, 1047 (1972).

80MIL/RAR

Miller, D. G. , Rard, J. A., Epstein, L. B., and Robinson, R. A., J.

Solution Chem. _9, 467 (1980).

82PEI/PIT

Peiper, J. C. and Pitzer, K. S., J. Chem. Thermodyn. Jl_4, 613 (1982).

79PIT

Pitzer, K. S., "Theory: Ion Interaction Approach," in 'Activity

Coefficients in Electrolyte Solutions," R.M. Pytkowicz, editor, CRC

Press, Boca Raton, Florida, 1979.

73PIT/MAY

Pitzer, K. S. and Mayorga, C, J. Phys. Chem. 77_. 2300 (1973).

74PIT/MAY

Pitzer, K. S. and Mayorga, G. , J. Solution Chem. 3.' 539 (1974).

78PIT/PET

Pitzer, K. S., Peterson, J. R. . and Silvester, L. F. , J. Solution Chem. —7, 45 (1978).

19
77PIT/ROY

Pitzer, K. S., Roy, R. N., and Silvester, L. F., J. Am. Chern. Soc. ^,

il930 (1977).

76PIT/SIL

Pitzer, K. S. and Silvester, L. F. , J. Solution Chem. 5, 269 (1976).

78PIT/SIL

Pitzer, K. S. and Silvester, L. F., J. Phys. Chern. 82_, 1239 (1978).

79SPE

"Sperry Univac Series 1100 FORTRAN (ASCII) Level 9R1 Programmer Reference," Sperry Rand Corporation, U.S.A., 1979.

83RAR

Rard, J. A., J. Chem. Eng. Data 28, 384 (1983).

84RAR

Rard, J. A., J. Chem. Eng. Data, 29, 443 (1984).

76RAR/HAB

Rard, J. A., Habenschuss, A., and Spedding, F. H., J. Chem. Eng. Data

21_, 374 (1976).

77RAR/HAB

Rard, J. A., Habenschuss, A., and Spedding, F. H., J. Chem. Eng. Data

22, 180 (1977).

81RAR/MIL

Rard, J. A., and Miller, D. G. , J. Chem. Eng. Data 26, 33 (1981).

81RAR/MIL2

Rard, J. A., and Miller, D. G. , J. Chem. Eng. Data 26, 38 (1981).

82RAR/MIL

Rard, J. A., and Miller, D. G. , J. Chem. Eng. Data 27, 169 (1982).

82RAR/MIL2

Rard, J. A., and Miller, D. G. , J. Chem. Eng. Data 27, 342 (1982).

79RAR/MIL

Rard, J. A., Miller, D. G. , and Spedding, F. H. , J. Chem. Eng. Data 24,

348 (1979).

77RAR/SHI

Rard, J. A., Shier, L. E., Reiser, D. J., and Spedding, F. H., J. Chem.

Eng. Data 22, 337 (1977).

77RAR/SPE

Rard, J. A., and Spedding, F. H. , J. Chem. Eng. Data 22, 56 (1977).

81RAR/SPE

Rard, J. A., and Spedding, F. J., J. Chem. Eng. Data 26, 391 (1981).

20
82RAR/SPE

Hard, J. A., and Spedding, F. H. , J. Chem. Eng. Data 27, ^5^ (1982).

76SPE/WEB

Spedding, F. H. , Weber, H. 0., Saeger, V. W. , Petheram, H. H. , Hard, J,

A., and Habenschuss, A., J. Chem. Eng. Data 21_, 3^1 (1976).

77RAR/WEB

Rard, J. A., Weber, H. 0., and Spedding, F. H., J. Chem. Eng. Data 22,

187 (1977).

81 STA

Staples, B. R., J. Phys. Chem. Ref. Data J_0, 765 (1981).

81 STA2

Staples, B. R., J. Phys. Chem. Ref. Data Jl_0, 779(1981).

77STA/NUT

Staples, B. R., and Nut tall, R. L., J. Phys. Chem. Ref. Data 6^, 385

(1977).

82VAN

Vanderzee, C. E., J. Chem. Thermodyn. Jj4_, 1051 (1982).

80WU/HAM

Wu, Y. C, and Haraer, W. J., J. Phys. Chem. Ref. Data 9, 513 (1980).

21
10. Glossary

Roman

a activity

b constant in Pitzer's equations

f .f*** terms in Pitzer's equations

i,j integers

m molality

z charge

^' \i' ^(b Debye-Huckel constants; A^ = SAo, = A£n(10)

B , B* terms in Pitzer's equations

G Gibbs energy

I ionic strength; I = (1/2)(VqZ^ + VgZ^)m

N number of parameters

P^ , P2,...f Pj^, P-j parameters in equation

R gas constant, 8.31^^1 J mol~^ K""*

T thermodynamic temperature

X mole fraction

Greek

a, a^

ttp constants in Pitzer's equations

Y activity coefficient

V ion number

(j) osmotic coefficient

22
Subscripts

+

a

c

i. J

1

2

Superscript

Y

mean ionic

anion

cation

integers

solvent

solute

Y Y see B , f under Roman

see B***, f*** under Roman

property of a pure substance,

standard value quantity

23
NBS-114A iREv. 2-80) U.S. DEPT. OF COMM.

BIBLIOGRAPHIC DATA

SHEET (See instructions)

1. PUBLICATION OR

REPORT NO.

NBS/TN-1206

2. Performing Organ. Report No 3. Publication Date

March 1985

4. TITLE AND SUBTITLE

GAMPHI —A Database of Activity and Osmotic Coefficients for Aqueous Electrolyte

Solutions

5. AUTHOR(S)

R. N. Goldberg, J. L. Manley, and R. L. Nuttall

6. PERFORMING ORGANIZATION (If joint or other than NBS. see instructions)

National Bureau of Standards

Department of Commerce

Gaithersburg, MD 20899

7. Contract/Grant No.

8. Type of Report & Period Covered

Final

9, SPONSORING ORGANIZATION NAME AND COMPLETE ADDRESS (Street, City, State, ZIP)

U. S. Department of Energy

Pittsburgh. PA

10. SUPPLEMENTARY NOTES

I I Document describes a computer program; SF-185, FlPS Software Summary, is attached.

11. ABSTRACT (A 200-word or less factual summory of most significant information. If document includes a significant

bibliography or literature survey, mention it here)

A database of activity and osmotic coefficients for 350 binary aqueous

electrolyte solutions at 298.15 K has been assembled together with a collection

of subroutines for utilizing the database. The computer codes, which are written

in FORTRAN 77, can be used either interactively or from user-written programs to

calculate values of the activity and osmotic coefficients at selected molalities.

12. KEY WORDS (Six to twelve entries; alphabetical order; capitalize only proper names; and separate key words by semicolons)

activity coefficient; database; electrolyte solutions; FORTR.AN; Gibbs energy;

osmotic; salts; thermodynamics; water.

13. AVAILABILITY

[^ Unlimited

I I For Official Distribution. Do Not Release to NTIS

[^ Order From Superintendent of Documents, U.S. Government Printing Office, Washington, D.C.

20402.

02] Order From National Technical Information Service (NTIS), Springfield, VA. 22161

14. NO. OF

PRINTED PAGES

27

15. Price

USCOMM-OC e043-PeO
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