NBSIR 83-2661

Technical Activities 1982

Office of Standard Reference Data

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U.S. DEPARTMENT OF COMMERCE

National Bureau of Standards

National Measurement Laboratory

Washington, DC 20234

January 1 983

Issued March 1 983

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NBSIR 83-2661

9 t • TECHNICAL ACTIVITIES 1983

OFFICE OF STANDARD REFERENCE DATA

S. P. Fivozinsky, Editor

U S. DEPARTMENT OF COMMERCE

National Bureau of Standards

National Measurement Laboratory

Washington, DC 20234

January 1983

Issued March 1983

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

NATIONAL BUREAU OF STANDARDS. Emast Amblar. Director
*
ABSTRACT

The Office of Standard Reference Data is one of four program offices in the

National Measurement Laboratory, National Bureau of Standards. The Standard

Reference Data Program develops and disseminates data bases of critically

evaluated physical/chemical properties of substances. These data bases are available through NBS and private publications, on magnetic tape, and from on-line

retrieval systems.

The Office of Standard Reference Data is responsible for management and coordination of the program. Work is carried out through a decentralized network of data

centers and projects referred to as the National Standard Reference Data System

(NSRDS) . This volume summarizes the activities of the program for the year 1982.

Key words:, data compilation; energy and environmental data, evaluated data;

materials data; standard reference data; technical activities 1982;

thermochemical and thermophysical data
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•' • » • . • 1
TABLE OF CONTENTS

Introduction 1 Program Structure 3

Energy and Environmental Data 5

Industrial Process Data 8

Materials Properties Data 13

Automation 19

Data Center and Project Reports 21

Data Centers 22

Projects 35

Publications in 1982 46

Publications Scheduled for 1983 51

APPENDICES

A. List of Acronyms and Abbreviations 55

B. OSRD Organi cation Chart 58

C. Staff of OSRD 59

D. Publications by OSRD Staff 61 E. Invited Talks and Presentations by OSRD Staff . 62

F. Technical and Professional Committee

Participation and Leadership 64

G. NBS Seminars Sponsored by OSRD 67

H. Standard Reference Data Act (PL 90-396) 68

I. NSRDS Data Centers 70

J. NBS Organization Chart 75

K. NML Organization Chart 76
.

I -

.

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INTRODUCTION

The Office of Standard Reference Data is responsible for program

management and coordination of the National Standard Reference Data

System ( NSRDS ) «, The major aim of the program is to provide critically

evaluated numerical data to the scientific and technical community in a convenient and accessible form. Certain secondary outputs, such as annotated bibliographies and procedures for computerized handling of data, are also made available. A second aim is to provide feedback into experimental programs to help raise the general standards of measurement.

That is, by communicating the experience gained in evaluating the world

output of data in the physical sciences, NSRDS helps to advance the level

of experimental techniques and improve the reliability of physical measurements.

The formal existence of the NSRDS dates from 1963, when the Federal

Council for Science and Technology asked the National Bureau of Standards

to assume primary responsibility in the Federal Government for promoting

and coordinating the critical evaluation of numerical data in the physical

sciences. The program was conceived as a decentralized national effort,

with financial support coming from a variety of Government and private

sources, but with NBS responsible for the overall planning and coordination.

In 1968 the Congress provided a specific legislative mandate for the

program through passage of Public Law 90-396, the Standard Reference Data

Act.* This act states the policy of the Congress to make reliable reference

data available to scientists, engineers, and the general public, and it

encourages cooperation among NBS, other Federal Agencies, and the private

sector in meeting this objective.

The technical scope of the program gives primary emphasis to welldefined physical and chemical properties of substances and systems which

are well characterized. Also included are materials of commerce (alloys,

ceramics, etc.) whose composition may vary only within clearly stated

ranges. Materials of uncertain or widely variable composition are not

included. Properties which depend upon arbitrarily defined characteristics

of the measurement technique are generally excluded. While these definitions leave many borderline cases, the overall intent is to concentrate

the effort on intrinsic properties that are clearly defined in terms of

accepted physical theory and substances whose composition and history are

so well known as to justify evaluation of the data. Biological properties

and data relating to large natural systems ( e.g . , the atmosphere, the

oceans) also fall outside the program.

The Office of Standard Reference Data monitors and coordinates the

work of the various data centers and specialized projects which collectively make up the NSRDS. These projects are located in the technical

*See Appendix H.

1
divisions of NBS and in universities, industrial laboratories, and other

Government laboratories. Close association between data evaluation

projects and relevant experimental research programs helps provide the

critical judgment which is essential to assure the reliability of the

final output.

The principal output of the program consists of compilations of

evaluated data and critical reviews of the status of data in particular

technical areas. Evaluation of data implies a careful examination, by

an experienced specialist, of all published measurements of the quantity

in question, leading to the selection of a recommended value and a statement concerning its accuracy or reliability. The techniques of evaluation

depend upon the data in question, but generally include an examination of

the method of measurement and the characterization of the materials, a comparison with relevant data on other properties and materials, and a check for consistency with theoretical relationships. Adequate documentation is provided for the selections of recommended values and accuracy

estimates.

Evaluated data produced under the NSRDS program are disseminated

through the following mechanisms:

Journal of Physical and Chemical Reference Data - A quarterly

journal containing data compilations and critical data reviews,

published for the National Bureau of Standards by the American

Institute of Physics and the American Chemical Society.

NSRDS-NBS Series - A publication series distributed by the

Superintendent of Documents, U.S„ Government Printing Office.

Appropriate publications of technical societies and commercial

publishers.

Magnetic tapes, on-line networks, and other computer-based formats.

Response by OSRD and individual data centers to inquiries for

specific data.

2
PROGRAM STRUCTURE

Current activities in the Standard Reference Data program are carried

out in 22 data centers and approximately 32 short-term projects located in

the technical divisions of NBS and in academic and industrial laboratories.

Each of these activities undertakes the collection and evaluation of the

available data on a specified set of properties and substances. The activities are aggregated into three application-oriented program areas:

Energy and Environmental Data - Includes data from fields such

as chemical kinetics, spectroscopy, and radiation physics and

chemistry which have application to energy- related R & D and

environmental monitoring and modeling.

Industrial Process Data - Covers primarily thermodynamic and

transport properties of substances important to the chemical

and related industries.

Materials Properties Data - Includes structural, electrical,

optical, and mechanical properties of solid materials of broad

interest.

Since comprehensive coverage of all properties and materials of

importance in these three program areas is not feasible, the Office of

Standard Reference Data (OSRD) selects data sets of highest priority,

based upon the present and anticipated applications of the data. The

current focus in each area is described in the sections below.

In addition to its planning and coordinating role, OSRD is responsible

for dissemination of the results from the projects that it supports. The

principal means of dissemination is still hard-copy publications, although

computer-based distribution is becoming more important, as described below.

Response to specific inquiries for data directed to OSRD and the individual data centers forms another dissemination mode.

The following tables summarize the published output of the program

and the distribution of this output:

Publications in 1982

Series Pages Published Titles Published

JPCRD, Vol . 11 2137 22

NSRDS-NBS Series 821 4

Data Compilations in

other NBS series 590 6

Data Compilations from

other publishers 810 3

3
Publications in 1982 (cont.)

Series Pages Published

Bibliographies and

indexes in NBS series 55

Bibliographies and indexes

from other publishers 1380

Machine-Readable Data

Bases

Totals 5793

Titles Published

1

4

4

44

Subscribers to JPCRD

Month/Year

9/1978

9/1979

9/1980

9/1981

9/1982

Number

1205

1237

1234

1265

1234

Inquiries Received in OSRD

(Does not include inquiries received by data centers)

Year Number

1978 730

1979 882

1980 787

1981 657

1982*

Sales of JPCRD Offprints and Supplements

613

Year Offprints Supplements

1978 5577 184

1979 5981 137

1980 5079 111

1981 4254 137

1982* 3567 266

* Projected to end of year

4
ENERGY AND ENVIRONMENTAL DATA

L. H„ Gevantman, Program Manager

The objectives of this program are to contribute to the solution of

national energy and environmental problems by providing government and

industry with properly evaluated physical and chemical data. These data

bases support the more effective use of present energy sources and the

development of new sources while helping to protect public health and

safety through the improvement of environmental quality.

Effort is directed toward the compilation, evaluation, and dissemination of physical property data on materials that are involved in the production, conservation, and storage of energy „ The program impacts such

applications as modeling combustion processes for increased energy efficiency,

designing improved batteries for energy storage, and developing new materials

and systems for use in energy production.

Similarly, the provision of physical property data on environmental

pollutant behavior makes an important contribution toward improving air

and water quality. These data support industry's efforts to meet clean

air and water regulations as well as improve health and safety in chemical

manufacturing activities 0 At the same time, they contribute to government

(federal, state, and local) attempts to both regulate and clean up the

Nation's environment.

The data required span most of the disciplinary areas embraced by the

OSRD but emphasize the fields of kinetics, thermodynamics, and atomic and

molecular science. The work of compiling and disseminating these data is

performed within 11 data centers supported partially or totally by the

OSRD. In addition, a number of grants are awarded for short-term data

projects which enlarge the scope of the program.

Activities within the energy program have continued unabated. The

series on physical properties data for energy conservation has been com- pleted. High temperature kinetic rate constant data relating to jet and

rocket propulsion and prepared in data sheet format will be published in

the coming year. Thirty-four elementary reactions are covered.

Progress related to fusion energy continued with the issuance of

atomic energy level data on the transition metals. A publication on the

energy levels of iron also has been issued. Similarly, the atomic transition probability data on transition metals will be published in the coming

year. The newly reorganized data center dealing with photon and charged

particle interactions with matter completed its photonuclear program with

the publication of the Photonuclear Data Index and is now turning to data

on proton interactions. New efforts by the Atomic Collision Cross Section

Data Center have resulted in a bibliography on multiphoton interactions.

5
Four additional manuscripts are in varying stages of completion; the

subject matter ranges from electron swarm data to rate coefficients for

vibrational energy transfer.

The OSRD project with the Battel le Office of Nuclear Waste Isolation

(ONWI) has been concluded with the completion of the basalt data compilation.

The environmental program has also progressed. The selection of

evaluated infrared data has advanced the realization of an automated IR

data fi 1 e o Testing of mechanisms for the digitization of these data has

been successfully completed. The actual digitization of the data will

proceed in the coming year 0 This effort will be coordinated closely with

the NIH and EPA who are providing financial support. The Joint Committee

on Atomic and Molecular Physical Data and the Coblentz Society are involved

in the conduct of this effort.

Data on solubilities of chemical substances in the environment continue

to be accumulated . The solubility of oxygen and ozone in water and seawater

will soon be publishedo Close collaboration continues with Commission V.8

of the International Union of Pure and Applied Chemistry.

Kinetic data relating to atmospheric and stratospheric pollution have

also been published. They include rate constants for gas phase reactions

of sulfur compounds and data sheets on chemical and photochemical reactions

in the stratosphere* A directory of data sources for chemical kinetics was also issued by CODATA in collaboration with the OSRD.

A large effort has been made to convert hard-copy data files to automated form 0 Many of the data centers are still undergoing such conversions

Those files that have emerged are candidates for on-line dissemination*

The infrared data base is to be assembled and entered first. Other data

files such as photon absorption data, chemical kinetic rate constants, and

atomic energy level data will be considered at some future date*

The trend toward automation of data files has raised some questions

by users on data quality, and these are being given serious consideration

by OSRD. A workshop was held at NBS on numerical data quality indicators,

which addressed the problem of how best to describe the quality of data

found in an automated file. A report documenting the workshop's recom- mendations will be issued soon under the sponsorship of the Chemical

Manufacturers Association.

6
PUBLICATIONS IN 1982: Energy Levels of Iron, Fe I through Fe XXVI , C. Ho Corliss and J. Sugar, JPCRD Vol. 11, No. 1.

Microwave Spectrum of Molecules of Astrophysical

Interest XXI, Ethanol (C o H0H) and Propionitrile

(C

3

H

5 CN ), F. J. Lovas, JPCRD Vol . 11 , No. 2.

Evaluated Kinetic and Photochemical Data for

Atmospheric Chemistry: Supp. 1 , D. L. Baulch,

Ro A. Cox, P. J. Crutzen, R. F. Hampson, Jr.,

J. A. Kerr, J. Troe, and R. T. Watson, JPCRD

Vol. 11, No. 2.

Molten Salts Data: Diffusion Coefficients in

~STngle and Mul ti -Component Salt Systems , G 0 J 0 Janz and N» P. Bansal , JPCRD Vol. 11, No. 3.

A Compilation of Rate Coefficients for Vibrational

Energy Transfer Involving the Hydrogen Halides,

S. R. Leone, JPCRD Vol. 11, No. 3.

Molecular Form Factors and Photon Coherent

Scattering Cross Sections of Water, L. R. M. Morin,

JPCRD Vol. 11, No. 4.

Chemical Kinetic Data Sheets for High-Temperature

Chemical Reactions, N. Cohen and K. R. Westburg,

JPCRD Vol. 11, No. 4.

Tables of Rate Constants for Gas Phase Chemical

Reactions of Sulfur Compounds , F 0 Westley,

NSRDS-NBS 72.

Rate Constants for Reactions of Aliphatic CarbonCentered Radicals in Agueous Solution, A. B. Ross

and P. Neta, NSRDS-NBS 70.

Ionization Potential and Appearance Potential

Measurements, 1971-1981, R. D. Levin and S. 6. Lias,

NSRDS-NBS 71.

Photonuclear Data Index, 1973-1981 , E. G. Fuller

and H. Gerstenberg, NBSIR 82-2543.

Stopping Powers and Ranges of Electrons and Positrons , M. J 0 Berger and S 0 M. Seltzer, NBSIR 82-2550.

Biweekly List of Papers on Radiation Chemistry and

Photochemistry , A 0 B. Ross, Vol. 15.

Annual Cumulation of Papers on Radiation Chemistry

and Photochemistry, 1981 . A. B. Ross. Vol. 14.

7
INDUSTRIAL PROCESS DATA

H. J. White, Jr., Program Manager

This portion of the overall OSRD program is focused on the needs of

industry in developing, designing, and operating plant processes. Major

emphasis is placed on the chemical and petrochemical industries.

This is a very active field at the present time. Energy and feedstock costs and supplies are unstable, and mandated safety and pollution

controls introduce new constraints. Computer modeling of processes and

plants offers new opportunities in a very competitive environment . These

have led to the redesign of many old processes and the introduction of

many new ones.

Analyses of chemical operations and surveys of industrial scientists

and engineers have shown that the properties most frequently needed in

process design are the thermodynamic and transport properties of the substances and mixtures being processed. This is reflected in the structure

of this program which is primarily composed of projects to produce refer- ence data in these areas,,

It is obvious that the activities in the programs on Energy and

Environmental Data and Materials Properties will also develop data of

importance in industrial process design. The Industrial Process Data

program is designed to coordinate with and reinforce these other OSRD

programs.

Thermodynamics data can be roughly divided into those that describe

chemical reactions and those that describe the behavior of non-reacting

substances or mixtures when the temperature, pressure, and--for mixtures--

composition are changed. These can be called thermochemical properties

and thermophysical properties, respectively, and the program is roughly

divided into these two parts. The most frequently needed transport properties are the thermal conductivities of solids and fluids and the viscosities

of fluids. The transport properties are classified as thermophysical

properties.

Thermochemical properties will be considered first. Since changes in

thermodynamic state functions are dependent only on the initial and final

states and not on the path between, it is possible and convenient to con- sider all chemical reactions at one standard temperature and pressure.

Auxiliary calculations are used to describe the changes in the reactants

and products when going from the desired reaction conditions to the

standard conditions.

The task of providing data describing reactions at the standard

conditions is covered by the Chemical Thermodynamics Data Center at NBS

for inorganic and simple organic substances. Additional work on organic

8
substances is provided by the Thermodynamics Research Center at Texas

A & Mo Some specific substances are covered by the JANAF group at Dow

Chemical. The Aqueous Electrolyte Data Center works closely with the

Chemical Thermodynamics Data Center, providing data needed in describing

reactions in solution. These data describing the properties of aqueous

electrolyte solutions have a large range of additional uses as well.

The largest portion of the thermophysical properties area is devoted

to preparing critically evaluated data on the thermodynamic properties of

pure substnaces and their mixtures. Although the majority of industrial

process streams are mixtures, the data for pure substances are valuable

in their own right and form the base for the prediction and expression of

behavior of mixtures.

The program involves two major efforts to provide evaluated data for

mixtures, one at the Fluid Mixtures Data Center at NBS Boulder Laboratories

and one at the Thermodynamic Research Laboratory at Washington University

in St. Louis. The Polar Fluids Data Project at NBS is also working on mixtures. All three projects are concerned with pure fluids as well.

The transport properties of solids and fluids are being evaluated by

the Center for Numerical Data Analysis and Synthesis (CINDAS) at Purdue

University. Further work on the transport properties of fluids is being

carried out at the Fluid Mixtures Data Center in Boulder and at Brown

University. An international group under IUPAC sponsorship is also

focused around the activities at Brown.

This is a period of transition for several of the major data activities

in the Industrial Process area. Five major monographs have been or will

be published within a six- to nine-month period. Completion of these major

tasks will free resources and people for other activities.

It is also worth noting that four of the five monographs were submitted in fully automated form as were the tables for the fifth. Furthermore, the tables from one are already available on the Chemical Information

System (CIS), an interactive computer network. The center which has produced one of the others is already entering data on CIS in an experimental

mode. It is probable that some of the contents of this second monograph

will be available on CIS in due time. Companion publications for two of

the others contain instructions for mounting the reference data involved

on the user’s own computer. From this it is apparent that the four data

centers from which these monographs come are strongly involved in com- puterizing their operations and that they and OSRD are producing computer

products as well as conventional books.

Another trend, which is assisted by the drive toward automation, is

increasing participation in cooperative activities. The possibility of

making more efficient and effective use of limited resources through

cooperative projects is a strong stimulus. The CODATA Task Group on

9
Internationalization and Systematization of Thermodynamic Tables

(CODATA ISTT) has recently completed a systems analysis of the preparation

of thermodynamic tables and, on the basis of this analysis, has submitted

a plan to CODATA for an automated, decentralized, international system

for producing thermochemical tables. Representatives of several OSRD

activities participated in the systems analysis and planning, and three

data centers are reconfiguring themselves in response to it.

10
PUBLICATIONS IN 1982: JANAF Thermochemical Tables, 1982 Supplement , M. W. Chase, Jr., J. L. Curnutt, J. R. Downey, Jr.,

R. A. McDonald, A. N. Syverud, and E. A 0 Valenzuela,

JPCRD Vol „ 11, NOo 3.

Critical Evaluation of Vapor-Liquid Equilibrium , Heat of Mixing, and Volume Change of Mixing Data . General Procedures, B. D. Smith, 0. Muthu, A„ Dewan,

and M. Gierlach, JPCRD Vol. 11, No. 3.

Behavior of the AB 0 Type Compounds at High Pressures

and High Temperatures, L. Merrill, JPCRD Vol „ 1 1

,

No. 4 0

Evaluation of Binary PTxy Vapor-Liquid Equilibrium

Fata for Cc Hydrocarbons. Benzene + Cyclohexane , Bo Do Smith, 0. Muthu, A. Dewan, and M. Gierlach,

JPCRD Vol. 11, No. 4.

Evaluation of Binary Excess Enthalpy Data for C^ Hydrocarbons o Benzene + Cyclohexane , B 0 D 0 Smith,

0. Muthu, A. Dewan, and M„ Gierlach, JPCRD Vol. 11,

No. 4.

Evaluation of Binary Excess Volume Data for C

6

Hydrocarbons. Benzene + Cyclohexane , B. D. Smith,

0. Muthu, Ao Dewan, and M. Gierlach, JPCRD Vol. 11,

No. 4.

Thermophysical Properties of Fluids: Argon , Ethylene, Parahydrogen, Nitrogen Trifluoride, and

Oxygen , B 0 A. Young! ove, JPCRD Vol. 11, Supp. 1.

NBS Tables of Chemical Thermodynamic Properties - Selections for Inorganic and C n and C q Organic

Substances in SI Units , D. D. wagman, W. H. Evans,

V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey,

K. L. Churney, and R. L. Nuttall , JPCRD Vol. 11,

Supp. 2„

Heating Values of Natural Gas and Its Components , G. T. Armstrong and T. L. Jobe, Jr., NBSIR 82-2401

.

A Compilation of Thermodynamic and Transport

Properties of Aqueous Potassium Hydroxide , R. E. Joseph and B. R 0 Staples, NBSIR 81-2356.

11
Thermodynamic Properties of Solid Aluminum

Silicates at Elevated Temperatures, R. H. Schumm,

NBSIR 81-2343.

Thermophysical Properties of Propane from 85 to

700 K at Pressures to 70 MPa , R. D. Goodwin and

W. M. Haynes, Nat. Bur. Stand. (U.S.), Monog. No.

170.

Thermophysical Properties of Normal Butane from

135 to 700 K at P ressures to 70 MPa , W. M. Haynes

and R. D. Goodwin, Nat. Bur. Stand. (U.S.),

Monog. No. 169.

Thermophysical Properties of Isobutane from 114

to 700 K at Pressures to 70 MPa , R. D. Goodwin

and W. M. Haynes, Nat. Bur. Stand. (U.S.), Tech.

Note 1051

o

Equilibrium Properties of Fluid Mixtures. 2 , M. J. Hiza, A. J. Kidnay, and R. C. Miller,

IFI/Plenum New York.

Problems with the Prandtl Number of Steam , J. V. Sengers, R. S. Basu, B. Kamgar-Parsi , and J.

Kestin, Mechanical Engineering H)4 (5).

Bulletin of Chemical Thermodynamics , R. D. Freeman,

Ed., Vol. 24, Oklahoma State University Press,

Stillwater, Oklahoma.

12
MATERIALS PROPERTIES DATA

J. Ro Rumble, Jr 0 , Program Manager

The Materials Properties Data Program has been designed to provide

evaluated materials property data to the U.S. materials industry and

materials researchers. The program presently concentrates on several

areas— phase stability information, crystallographic data, diffusion,

mechanical properties, and polymer properties data—and has profited by

a number of close-working agreements with various industrial groups.

Phase Stability Information

Phase stability information is basic to a better understanding of

materials and their properties and is needed to develop and design new alloys, ceramics, and metal lic/nonmetallic systems. OSRD supports two

data centers, the Alloy Phase Diagram Data Center and the Phase Diagrams

for Ceramists Data Center, which have become the prime source of evaluated

phase information in the United States. The centers also have developed

strong industrial ties, the Alloy Center with the American Society for

Metals (ASM) and the Ceramics Center with the American Ceramics Society

(ACerS), which ensures that the output is geared to users' needs.

The Alloy Phase Diagram Center is the focal point of the NBS/ASM

joint program to evaluate all alloy phase diagrams,, Over the last year,

the Alloy Center has exerted vigorous technical leadership of the program,

especially with respect to setting evaluation standards, developing new

and innovative computer graphics for phase diagrams, and editing the

Bulletin of Alloy Phase Diagrams .

The Alloy Center, with support of the Office of Naval Research, has

been evaluating phase stability data and phase diagrams for all titanium

binary alloy systems,, Titanium alloys are of major interest for their

light weight, high strength, and other properties. A major part of the

evaluation has been to extend a thermodynamic optimization computer program so that it can be used interactively and linked to a computer graphics

program. Over 20 titanium systems have been evaluated thus far 0 In

addition to its own merit, the resulting report has been widely circulated

to other evaluators as a standard both for quality and format.

Moreover, the Center has begun work on two systems, iron and aluminum,

which are of major economic and technical importance,. The aluminum work

is sponsored in part by the Defense Advanced Research Projects Agency.

The evaluation procedure is similar to that for titanium,. Several evaluations have been published.

13
Working closely with the Alloy Center, the NBS Center for Applied

Mathematics has developed the computer graphics programs mentioned above.

First and foremost, the programs can produce publication quality phase

diagrams and now generate the diagrams in the Bulletin of Alloy Phase

Diagrams . Both binary and ternary systems can be handled. Initial steps

have been taken to develop a computer database for phase information. The

database will include a graphic and functional representation of the phase

diagram data, text, and thermodynamic, crystallographic, and bibliographic

data in a searchable computer file. This aspect of the work will be done

with the help of ASM research associates working at NBS.

The Bulletin of Alloy Phase Diagrams , now in its second year of publication ,HiaF^LrrcinyTecome

_

ir^ of evaluated phase information.

Full technical responsibil ity resides with the Alloy Data Center. The

ASM has the publishing responsibility.

In addition, OSRD supports several other phase data evaluation projects via the OSRD grants programs. The binary systems now covered include

copper, vanadium, niobium, the alkali metals, and the rare earths. Many

evaluations of these systems have been already published in the Bui 1 etin . OSRD also interacts with the International Council on Phase Diagrams and

works with that group and ASM to find other evaluators and to ensure all

evaluations are of high quality. As the number of evaluated systems

grows, monographs will be published and the data made available to the

computer database.

Ceramics phase diagrams have taken on new importance in recent years

as the ceramics industry has grown into innovative areas such as ceramics

for high-strength and high-temperature application and metals bonded on ceramic-base materials.

In a joint effort with the American Ceramics Society, the Phase

Diagrams for Ceramists (PDFC) Data Center has for many years been involved in the evaluation of ceramics phase diagrams. The fifth volume

in the Phase Diagrams for Ceramists Series was completed recently and

will be published shortly.

The data center and the ACerS are now exploring ways to strengthen

the program and meet the increasing demand for more evaluations on more

systems. The two major aspects of the proposed enhanced program are to

increase support for evaluation and to build 'a ceramics phase idiagrams

database. To be able to provide more evaluations each year, the PDFC

and the ACerS hope to increase the support for evaluation so that significantly more work can be done. This would also greatly increase the

frequency of publication of volumes in the Phase Diagrams for Ceramists

Series . Discussions are presently under way to involve the ceramics

industry more closely in this program, and in the upcoming year it is

hoped that key support will be forthcoming.

14
OSRD has been working closely with the PDFC Center to develop a bibliographic database for both their use and that of other data centers

using the NBS central computing facilities. The design stage has been

completed, and OSRD has started the programming.

The PDFC phase diagram database is at a much less mature state than

the alloy database. However, much of the experience gained by the Alloy

Center will be directly applicable to the PDFC effort. Both the design

and the programming stages should be greatly shortened by the sharing of

experience, a process in which OSRD will be heavily involved.

Crystallographic Data

Crystallographic data activities have in recent years reached a very

high level of sophistication, which reflects the maturity of the science,

the early use of computers by crystal lographers, and the growing importance

of such data as an /identification tool. OSRD-sponsored activities, including the NBS Crystal Data Center, have played an important role in this

process, and in the past year several significant milestones were achieved.

The major event has been the conclusion of a joint agreement with

the JCPDS- International Centre for Diffraction Data (JCPDS). This agreement covers two important areas--the dissemination of output from the

NBS Crystal Data Center and the building of the data center's master file

and other related files. The JCPDS will continue to publish the series

"NBS Crystal Data Determinative Tables" and will begin to market the NBS

Crystal Data Identification File. Revenue from these products will be

used to support abstracting services and database building and maintenance

to ensure current coverage.

The other significant event has been the release of the NBS Crystal

Data Identification File by the NBS Crystal Data Center. This file has

been installed as part of the NIH/EPA Chemical Information System (CIS)

and is available for on-line computer use. The file contains crystallochemical information on over 60,000 materials and is of great use both

as an analytical tool and as a means Of determining what crystallographic

work exists for a given species.

In addition to the NBS data center, OSRD has supported several other

worldwide crystallographic projects which interact strongly with the NBS

center. The on-going contract with the Cambridge Crystallographic Centre

has this year centered on providing the organic entries to the Crystal

Data Identification File. The other major effort has been to process the

Cambridge file through NBS*AIDS80 and create master file entries for the

organic substances. This output will be used in the coming year to publish two more volumes in the Crystal Data Series which will contain new data on 20,000 organic substances.

15
Also, an agreement was reached with the crystallographic group at the

University of Bonn, West Germany, to provide data for inorganic materials

on which full structural determinations have been done.

Diffusion Data

Diffusion in metals has two major areas of interest in the metals

industry: performance and new materials. Diffusion of impurity or alloying constituents plays an important role in determining the performance and useful life of materials in actual use. In recent years,

diffusion has also become an important method of altering the surface

characteristics of materials, especially to provide high performance

properties to a less costly base metal.

The Diffusion in Metals Data Center has been active in providing

evaluated diffusion data to the industrial community and others.

The Center has finished work on the evaluation of data relating to mass transport and diffusion phenomena in the durability of copper and

its alloys, especially multicomponent alloys. These systems are of great

interest with respect to understanding and avoiding corrosion problems.

This work has been sponsored in part by the International Copper Research

Association (INCRA) and has been published this year as Volume 8 of their

series on the metallurgy of copper.

Additionally, the Data Center has continued an automation project

which will greatly facilitate their close interaction with the industrial community as the primary source of data in all alloy diffusion

areas.

Mechanical Properties

Mechanical Properties are an important class of data fundamental to

the design, manufacturing, and performance of most engineering materials.

Most such information has been compiled, evaluated (infrequently), and

distributed by materials producers, technical societies such as ASTM,

ASME, and MPC, data centers, and technical publishers. In recent years

there has been some movement towards creating comprehensive materials

information databases; such efforts would require the cooperation of

several interested groups.

During the past year, OSRD has been involved in two activities

bearing on this subject. First, we helped support the Metals Properties

Council's feasibility study on intersociety materials databases. This

study examined various issues associated with creating large databases,

and its final report will be available late this year.

16
Also, OSRD has helped sponsor the Materials Data Workshop, which

is to be held November 7-11, 1982. At the workshop, representatives

from all groups interested in this subject will participate in intensive

discussions of the many issues relating to it. The results of the workshop are expected to shed light on the best way to proceed.

Polymer Properties

A small project on Polymer Solution Viscosity Data has been started

in the Polymers Division at NBS. This effort will compile and critically

assess viscosity data relating to molecular weight parameters for polymers

in various solvents. The systems to be studied include important polymers

such as polyethylene and polystyrene.

17
PUBLICATIONS IN 1982: Diffusion Rate Data and Mass Transport Phenomena

in Copper Systems , Volume 8, I NCRA Series on the

Metallurgy of Copper, D. B 0 Butrymowicz, International Copper Research Association, New York, NY.

Calculations on Stable and Metastable Equilibrium

Diagrams of the Ag-Cu and Cd-Zn Systems , J. L.

Murray, Metallurgical Transaction A (submi tted )

.

The Bulletin of Alloy Phase Diagrams (BAPD), Vol- umes 2 and 3, L. H. Bennett, Editor, American

Society of Metals.

Articles Appearing in 1982

Comments of the Mn-Fe and Mn-Cr Phase Diagrams,

D. Goodman and R. M„ Waterstrat, BAPD 2_ .

Re-Ti System

J. L 0 Murray, BAPD 2_.

Tc-Ti System

J. L. Murray, BAPD 2.

Al-Mg System

J. L 0 Murray, BAPD _3 a

Al-Li System

A. J. McAlister, BAPD 3^

Al-Be System

D. J. Kahan, BAPD 3.

Al-Zn System

Jo L. Murray, BAPD 3_.

Al-Cd System

A 0 J. McAlister, BAPD 3_.

Al-Ga System

Mo E. Read, BAPD 3 0

Al-In System

D. J. Kahan, BAPD 3_a

NBS Crystal Data Identification File . Available

via the NIH/EPA Chemical Information System and

the JCPDS-International Centre for Diffraction Data.

18
AUTOMATION

Jo R. Rumble, Jr Q , Program Manager

The growth of technology and increase in the availability of com- puters have given rise to a demand for data dissemination by computerbased methods o This demand has coupled with a need for more efficient

and less costly data center operations to produce a major commitment by

the Office of Standard Reference Data to automate the internal operations

of its data centers and to develop machine-readable numerical databases

for on-line dissemination.

The major highlights of this year's activity include releasing two

databases for public use on a computer network and obtaining necessary

computer facilities for automation of several data centers. Also, the

deep commitment by OSRD and its data centers continues.

On-Line Data Bases

Two major NBS databases have been released for public use on the

Chemical Information System (CIS). These are the NBS Crystal Data

Identification File and the NBS Chemical Thermodynamics Database. Both

of these files resulted from the combination of ongoing data center

activities with a special effort to answer the need for machine-readable

data in these areas.

The databases are accessible to the public through a computer which

can be reached by telephone. The databases have been supplemented by

software written under contract for OSRD. This software allows the user

to search the file and use the data in a meaningful way. In addition,

the full power of the CIS is available. These databases represent the

first two of what will be a long series of NBS/OSRD machine-readable

databases.

NBS Computing Facilities

The NBS Central Computing Facility (CCF) this year upgraded their

hardware to a UNIVAC 1100/82 mainframe. In addition to this, the CCF

completed plans for procuring a computerized typography system which will

be heavily used by OSRD's Data Systems Development Group in producing

quality data publications. The new system is expected to arrive in mid1983.

To supplement the CCF and to take care of specific data center needs,

OSRD has purchased a Hewlett-Packard 1000 minicomputer. Several data

centers will use this machine for data entry and data base building.

19
Other Data Base Activities

Design and programming work has continued on many databases

associated with OSRD data activities which are listed in table I and,

in the next 18 months, we anticipate that two or more additional databases will be released for public use.

In addition to database efforts created within OSRD's data centers,

OSRD has played a major supportive role with groups interested in materials

data and chemical process data. OSRD has also continued to work with the

CIS on maintaining their on-line system.

Table I

OSRD Activities in Numerical Data Bases

Crystal Data

NBS Crystal Data Identification File

NBS Master Crystal Data File (with Cambridge, Bonn, Ottawa)

Chemical Thermodynamics

Inorganic Compounds - NBS

Organic Compounds - Texas A & M

Temperature-Dependent Inorganic (JANAF) - Dow Chemical

Phase Diagrams

Alloy (with ASM)

Ceramics (with ACerS)

Atomic Spectra

Energy Levels

Transition Probabilities

Kinetics of Chemical Reactions

Combustion Reactions

Atmospheric Reactions

Photo-initiated (Fast)

Properties of Fluid Mixtures

Hydrocarbons

Polar Molecules

Collision Cross-Section

Electrons

Photon and Charged Particles

20
DATA CENTER AND PROJECT REPORTS

The following pages provide brief descriptions of the scope and

activities of each of the continuing data centers and short-term projects

within which the data evaluation and compilation work is carried out.

The data centers are listed in alphabetical order by name. The shortterm projects are categorized by the OSRD program area under which they

are managed.

21
DATA CENTERS

ALLOY PHASE DIAGRAM DATA CENTER

Kirit Bhansali, Director

Center for Materials Science, NBS

The Alloy Phase Diagram Data Center collects, evaluates, and distributes phase stability data for metal alloy systems and is the technical

coordinator for the NBS-ASM Alloy Phase Diagram Program.

The Center is responsible for the technical content and editing of

the Bulletin of Alloy Phase Diagrams , a joint publication with the

American Society of Metals. The Bulletin has rapidly become the prime source of evaluated phase data. Computer graphics software for phase

diagrams has been developed and is used to help produce the Bulletin.

A vigorous evaluation program for titanium systems, with support by

ONR, is now well in its third year, and more than 20 titanium binary systems have been evaluated. Evaluation of aluminum systems has begun, and seven aluminum binary systems have been completed. This work is supported in part by DARPA. In addition, work on iron systems has started.

During this evaluation effort, thermodynamic optimization programs have

been enhanced and interfaced with the graphics software.

Preliminary work for designing and creating a data base of phase

information and ancillary data has been completed. This was done in

close cooperation with the ASM.

AQUEOUS ELECTROLYTE DATA CENTER

Bert R. Staples, Director

Center for Chemical Physics, NBS

The Center provides the chemical process and related industries with

critically evaluated data on the thermodynamic properties of aqueous

electrolyte solutions including activity and osmotic coefficients, excess

and partial molar properties of solution, solubilities, and equilibrium

constants in solution. It also provides information services and techniques for correlation and estimation of such properties.

The Center is closely coordinated with the Chemical Thermodynamics

Data Center, using its bibliographic resources and providing it with

evaluated data on aqueous systems as needed.

Projects recently completed or nearing completion are described

below:

Heat capacity and enthalpy of dilution data have been correlated for

aqueous CaCl 2 solutions. These results have been employed in tables of

22
thermodynamic properties being prepared by CODATA ISTT.

Correlations of activity coefficients as a function of concentration have

been prepared for 197 aqueous electrolytes using the Pitzer equations as

a model. The Pitzer equations are an effective form of semi -theoretical

correlating equations for activity data. These are finding wide applications in chemistry and in chemical engineering. These evaluated

data will be made available as a data base calculation program package.

Recommended values have been prepared for the solubility of gypsum,

CaS04.2H20, as a function of temperature and added salt concentration.

It has been shown in this work that the theoretical treatment of salt

mixtures developed by Pitzer reproduces the experimental data very well

and, in this case, is better than other approaches. This work has been

done to provide evaluated data and calculational example for a handbook

being prepared by the Design Institute for Physical Property Data (AIChE).

It is also pertinent for coal/flue gas cleanup systems.

Heat capacity data have been compiled and correlated for aqueous solutions

of S ( I V ) and S ( VI ) compounds of Fe, Ni , Mn, Na, K, Mg and Ca. These data

are needed for extending the temperature range of recommended data for

enthalpies of dilution and activity coefficients. The substances were

chosen because of their occurrence in coal/flue gas cleanup systems.

The Center is currently involved in developing a procedure for the

calculation of the vapor-liquid equilibrium composition of solutions of

weak, volatile compounds such as the system SO2 + H2O and the equilibrium

vapor phases. The procedure involves an intricate, self-consistent

calculation involving equilibria both in the gas phase and in solution.

Also under development is a more general procedure which can be used

to calculate the excess and partial molar properties of aqueous electrolyte and non-electrolyte solutions which associate, hydrate, or hydrolyze.

ATOMIC COLLISION CROSS SECTION DATA CENTER

Jean W. Gallagher, Director

Center for Absolute Physical Quantities, NBS

The Center's aim is to compile, evaluate, and disseminate data con- cerning electron and photon collisions with atoms, simple molecules, ions,

and low energy heavy particles. Emphasis is given to electroncollisional excitation and ionization, heavy particle energy transfer,

photoionization, photodetachment, and photofragmentation.

With the appointment of a permanent director to the data center the

pace of activity at the center has increased. In the past year five

manuscripts have been submitted for publication. They include a multi

photon ionization data bibliography as well as data compilations on such

23
subjects as cross sections for electron scattering and ion-atom charge

exchange, electron swarm data, and rate coefficients for vibrational

energy transfer involving the hydrogen halides. Work has also continued

on the automation of the data center files through the procurement of a microcomputer.

New data projects are planned for the coming year. They include

the compilation of data on energy transfer in diatomic halogens, proton

impact ionization phenomena, elastic scattering in alkalis and mercury

vapor, electron affinity, and electron excitation of ions of astrophysical

interest. The data management system should also be completed thereby

improving the data center's operation.

ATOMIC ENERGY LEVELS DATA CENTER

W. C. Martin, Director

Center for Radiation Research, NBS

The Center compiles, evaluates, and disseminates data on energy

levels and spectral lines of atoms and atomic ions. Reliable atomic

spectroscopic data are essential to the interpretation of measurements

in such areas as plasma diagnostics and astronomy.

The compilation of the fourteen spectra of the astrophysical ly important element silicon were completed this year. Work was also completed

and published on the energy levels of iron and cobalt. Preliminary work

on phosphorus and sulfur spectra has begun.

Considerable progress has been made on updating the iron-group

compilations for collection into a single volume for all 235 spectra of

these ten elements (K-Ni). Additions and corrections were also made to

the tables of wavelengths published in the CRC Handbook of Chemistry and

Physics.

Future effort will be devoted to completion of the cumulative irongroup compilation. Results of previous work will enable a more direct

and critical evaluation of the new data by working along isoelectronic

sequences. It is also expected that new compilations will be completed

for the most important spectra in the element group phosphorus through

argon.

Close collaboration with the Atomic Transition Probabilities Data

Center will be maintained.

24
ATOMIC TRANSITION PROBABILITIES DATA CENTER

Wolfgang L. Wiese, Director

Center for Radiation Research, NBS

The Center's purpose is to compile, evaluate, and disseminate data

on atomic transition probabilities and lifetimes of excited levels of

atoms and atomic ions. Interpretation of fusion plasma diagnostic

techniques is highly dependent on the availability of these data.

Effort continues on the preparation of atomic transition probability

data tables for the allowed and forbidden lines of the elements scandium

through nickel. Data for the allowed lines are being completed and work

is starting to evaluate the forbidden line data. The recommendations

contained in an exploratory review of the data center's requirements for

an automated system are being implemented. Close attention is being

given to the relationship between this Center's requirements and those

of the Atomic Energy Level Data Center.

Future plans call for the completion of the iron group elements data.

Some work will be initiated on transition probability data for selected

heavy elements (zirconium, etc.). Finally, continued effort will go

into the completion of an automated data file.

CINDAS (Center for Information and Numerical Data Analysis and Synthesis)

C. Y. Ho, Director

Purdue University

West Lafayette, Indiana

This is a large data center which receives support from a number of sources. It compiles and evaluates data on transport properties, heat

capacities, thermal expansion, and optical, electronic, and electrical

properties for a wide range of substances. For OSRD, CINDAS has been

involved in the compilation and evaluation of data on thermal conductivity and electrical resistivity of metals and alloys and the thermal

conductivity, viscosity, and heat capacities of fluids.

A monograph on the electrical resistivities of a set of binary

alloys is in press. A monograph on the thermal conductivities of the same alloys has already been published and a report on the thermoelectric

power of the same alloys is nearing completion.

The second of a three part series of publications on the viscosity,

thermal conductivity and heat capacity of a set of seventy-six fluids of

industrial importance is nearing completion. It will contain data on 29 substances. The first volume has been published and the third is in

preparation.

25
CHEMICAL KINETICS DATA CENTER

R. F. Hampson, Director

Center for Chemical Physics, NBS

The Center compiles, evaluates, and disseminates chemical kinetic

data in support of industrial productivity and environmental integrity.

It also develops models and algorithms for the extension and prediction

of kinetic parameters.

Publications issued this year included a bibliography on sulfite ion

oxidation in solution, rate constants for gas phase sulfur compound

reactions and a compilation of experimental rate constants on combustion

reactions. The CODATA Task Group report on stratospheric chemistry has

also been completed and will be published soon. The Chemical Kinetics

Data Center made major contributions to this report, and the head of the

Center serves as Secretary of the Task Group. Work has begun on automating the numerical data file within the Center.

Future activities will be directed toward automated data management

and the compilation and evaluation of rate data for reactions related

to atmospheric chemistry and to combustion.

CHEMICAL THERMODYNAMICS DATA CENTER

David Garvin, Director

Center for Chemical Physics, NBS

The Center provides the chemical process and related industries with

critically evaluated thermodynamically compatible data which can be used

to establish the equilibrium constants and heats of reaction for

important chemical reactions. It provides data describing the change in

the chemical properties of substances with changes in temperature and at

phase-transition points, as well as bibliographic reference services on thermochemistry. In particular, the Center provides enthalpies and Gibbs

energies of formation, entropies and Cp in the standard state at 298.15 K

and 1 atm.; enthalpies of formation at 0 K for inorganic substances and

simple organic substances; transition properties; and thermal functions.

A major task completed this year is the publication of "The NBS

Tables of Chemical Thermodynamic Properties" providing 26,000 data items

on 14,500 substances. These tables are in SI units and use a pressure

base of O.IMPa rather than 1 atmosphere. The tables are corrected and

contain updated values for some 450 gaseous ions. The data in the tables

are also available on the CIS interactive network. Other tasks completed

during the year involve new evaluations of selected compounds of calcium,

the uranium halides, and Ci and Cg aliphatic hydrocarbons. Each of the

latter tasks has international implications. The first provides part of

a set of tables prepared by CODATA ISTT. Other parts have been prepared

26
by the JANAF group and by groups in France, the UK and the USSR. The

tables on the uranium halides are part of a set of tables being prepared

by the International Atomic Energy Agency. The hydrocarbon data were prepared under the sponsorship of the International Group of Importers of

Liquified Natural Gas (GIIGNL).

The Center prepared the Inorganic Section of the Bulletin of Chemical

Thermodynamics, which contains material from 4,128 references, as well as the index to the entire Bulletin. The Bulletin is published annualy.

Current major efforts involve preparation of reaction catalogs and

automation of various steps in the process of preparing tables. Reaction

catalogs are machine readable (and man readable) listings of measurements.

They serve two purposes. They are input to network-solution programs

which assist evaluators in introducing thermodynamic consistency into

tables, and serve as documentation to the tables prepared. Total or partial reaction catalogs exist for some 20 odd elements.

CRYSTAL DATA CENTER

A. D. Mighell, Director

Center for Materials Science, NBS

The Crystal Data Center is concerned with crystallographic data

that are required for the identification and characterization of solid

state materials. To facilitate the collection, evaluation, and dissemination of these data, a master Crystal Data File is being created, and a fully automated data center will be based on this file.

The Crystal Data Center has recently concluded a comprehensive agreement with the JCPDS-International Centre for Diffraction Data. The agreement provides for the distribution of the NBS Crystal Data Determinative

Tables series and the NBS Crystal Data Identification File by the

JCPDS-ICDD. In addition, the agreement allows for an increased effort to

build and maintain the NBS Crystal Data Center master file and outputs

from it.

The NBS Crystal Data Identification File with data on about 60,000

materials and a computer program for the evaluation of crystallographic

data have been released to the crystallographic community. The Crystal

Data Identification File also is distributed by the on-line NIH/EPA

Chemical Information System. It is updated yearly with new data obtained

from the literature and from allied data centers in England, West Germany,

and Canada.

During the coming year, the Crystal Data Center will concentrate on publishing the next two volumes in the NBS Crystal Data Determinative

Tables series. These will contain data on over 20,000 new organic

materials supplied by the Cambridge Crystallographic Centre. The NBS

Center will also be working on search software for the Crystal Data

Identification File.

27
DIFFUSION IN METALS DATA CENTER

John Manning, Director

Center for Materials Science, NBS

The Diffusion in Metals Data Center is concerned with data on diffusion rates and mass transport in metals and their alloys.

The Center has recently completed a second volume of critically

evaluated data dealing with diffusion in copper alloy systems. This work

was done under a cooperative agreement with the International Copper

Research Association (INCRA) and is published as part of the INCRA series

on the Metallurgy of Copper. It will be a companion to an earlier volume

concerned with a different group of copper alloys. The next evaluation

project will be concerned with diffusion in iron-chromium systems.

The data center is in the midst of an intensive effort to automate.

The large data base on diffusion literature is being entered onto an on- line system, which will allow maintenance, updating, and retrieval of the

information as needed. Specialized bibliographies on selected diffusion

will be prepared as the data are entered into the system.

FLUID MIXTURES DATA CENTER

Neil Olien, Director

Center for Chemical Engineering, NBS

The Center is organized to compile and evaluate data on the thermodynamic and transport properties of fluids and fluid mixtures. These

properties include formulations for the density and other thermodynamic

properties of pure fluids, the viscosity and thermal conductivity of pure

fluids, and the same properties for fluid mixtures. The Center is also

involved with the development of techniques to predict transport properties

of pure fluids from thermodynamic and molecular data, to predict

properties of mixtures from the properties of pure fluids, and to interpolate and extrapolate data for properties over a range of temperature,

pressure, and--in the case of mixtures--relative concentrations.

A major task recently completed was the publication of a table

containing the thermodynamic and transport properties of six fluids. The same set of equations was used for each fluid so that properties for the

various fluids are obtained by using different sets of coefficients as input. A companion publication which provides software for the use of

the equations has also been prepared. Tables for a second set of fluids are in preparation.

A computer program called TRAPP which predicts thermodynamic and

transport-property data for mixtures of fluids has also been made available. Considerable effort is being made also to extend and improve

this program.

28
FUNDAMENTAL CONSTANTS DATA CENTER

Barry N. Taylor, Director

Center for Absolute Physical Quantities, NBS

The Center provides a centralized source of information on the

fundamental physical constants and on closely related precision measurements. The Center participates in the periodic development of sets of

"best" or recommended values of the fundamental physical constants by

means of least-squares adjustments. The self-consistent best values of

the constants resulting from an adjustment are required for computational

purposes and often are the basis for other data compilations.

A volume was published on the analysis of fundamental constants

entitled, "Numerical Comparisons of Several Algorithms for Treating

Inconsistent Data in a Least-Squares Adjustment of the Fundamental

Constants" (NBSIR 81-2426). The 1982 Least-Squares Adjustment of the

Fundamental Constants should be completed and published in early 1983.

ION ENERGETICS DATA CENTER

Sharon G. Lias, Director

Center for Chemical Physics, NBS

The Data Center collects and maintains an up-to-date file of

experimental data on the thermochemistry of ions (ionization potentials,

appearance potentials, and equilibrium constants) and the kinetics of ion

molecule reactions. Evaluated compilations of this data are disseminated

to the scientific and technological community.

A compilation of all the ionization potential and appearance potential

measurements appearing in the literature from 1971 through March, 1981,

has been completed. Including approximately 20,000 data items, the

compilation was edited and re-formatted into a shorter, more readable

form than the previous publication. The book should appear shortly.

A preliminary evaluation of the heats of formation of 200 ions in the

gas phase was carried out for the Chemical Thermodynamics Data Center and

is being published as an appendix to the NBS Thermochemical Tables. The

evaluation involved the efforts of three NBS senior scientists, as well as experts from the University of California, Indiana University, the University of Maryland, and the University of Ottawa.

A future volume will present evaluated proton affinity data. These

data will be related to the corresponding liquid phase basicities, and an analysis will be presented of the kinetic and thermochemical differences

between gas and liquid phase proton transfer reactions, especially in those

biochemical systems for which gas phase data are available.

29
JANAF THERMOCHEMICAL TABLES

Malcolm W. Chase, Jr., Director

Dow Chemical Company

Midland, Michigan

The JANAF Thermochemical Tables Center covers the thermodynamic

properties for the crystal, liquid, and ideal gas state over a wide

temperature range. Properties covered are heat capacity, entropy,

Gibbs energy function, enthalpy, enthalpy of formation, Gibbs energy

of formation, and the logarithm of the equilibrium constant for formation

of each compound from the elements in their standard reference states.

Published tabulations involve 35 elements and their compounds. The

35 elements are H, Li, Be, B, C, N, 0, F, Na, Mg, A1 , Si, P, S, Cl, K,

Ca, Ti, V, Cr, Fe, Co, Cu, Br, Sr, Zr, Nb, Mo, I, Cs, Ba, Ta, W, Hg,

and Pb.

The Center also generates specified tables of thermodynamic properties, literature surveys, and various automated outputs, largely in

connection with the development of an international system for producing

chemical thermodynamic data.

A supplement to the existing tables was published by the Center

this year. The Center is also involved in the preparation of a complete

revision and updating of its published tables. The Center has also been

active in the work of CODATA ISTT.

MOLECULAR SPECTRA DATA CENTER

Frank J. Lovas, Director

Center for Chemical Physics, NBS

The Center provides for the collection, evaluation, and dissemination of molecular spectral frequencies and other molecular constants.

These are designed to aid in the analysis and identification of compounds

and to permit assignment of a wide range of molecular properties. One

phase of the Center's work emphasizes microwave spectra of interstellar

molecules.

Two publications have been issued; one on N 2 O absorption lines for

tunable laser calibration in the infrared and the other on microwave

spectra of ethanol and propionitrile. Some effort has been expended on producing a microwave spectral line data tape of known interstellar

molecules.

In the future, effort will be given to completing the microwave

spectral line data tape. A publication on C2 H 2 standard frequencies in

the infrared is also planned.

30
MOLTEN SALTS DATA CENTER

George J. Janz, Director

Rensselaer Polytechnic Institute

Troy, New York

The Center's goals are to compile, evaluate, and disseminate physical

properties data on selected molten salts.

Activities of the Center have produced a document on evaluated

diffusion coefficient data in single and mixed component molten salt

systems. This document is now in press. In addition, another document

on other molten salt properties and systems is nearing completion. The

Center is introducing an automated data management system and has

converted its bibliographic file from manual to automated form.

Future activities will include the accumulation of the molten salt

data into an updated single volume. In addition, automated tape files

of numerical data will be produced starting with molten salt eutectic

data.

NATIONAL CENTER FOR THE THERMODYNAMIC DATA OF MINERALS

John L. Haas, Jr., Director

U.S. Geological Survey

Reston, Virginia

The Center compiles, indexes, and evaluates data on the thermodynamic and thermophysical properties of minerals, their synthetic analogs, and geologic materials. These data are important for geochemical

purposes and useful industrially in the fields of metallurgy and the

synthesis and production of inorganic chemicals.

In particular, the Center develops critically evaluated thermodynamic data for naturally occurring solid phases or their chemical end

members. Properties considered are heat capacity, entropy, enthalpy,

Gibbs energy, enthalpy and Gibbs energy of formation, molar volume, molar

compressibility, and molar expansivity, all as functions of temperature,

and phase diagrams of systems containing mineral phases. The Center

cooperates closely with the Chemical Thermodynamics Data Center and the

JANAF Thermochemical Tables Project.

Some recent activities have centered about properties of geologic

structures suggested as burial sites for high-level nulcear wastes.

31
PHASE DIAGRAMS FOR CERAMISTS DATA CENTER

L. P. Cook, Director

Center for Materials Science, NBS

The Phase Diagrams for Ceramists (PDFC) Data Center has two primary

goals: the regular publication of evaluated phase stability information

for inorganic nonmetal lie systems and the development of a computersearchable "Phase Diagrams for Ceramists" data base.

The PDFC Center has published jointly with the American Ceramic

Society the series "Phase Diagrams for Ceramists." Volume 5 will contain

650 diagrams of molten salts, sulfides, oxynitride systems; work on this

volume has substantially been completed. It is scheduled to be published

next year. Evaluation work for Volumes 6 and 7 has started.

A comprehensive long-range plan for development of the "Phase

Diagrams for Ceramists" data base, in collaboration with the American

Ceramic Society, has been developed. The main features of the plan are increased automation involving all aspects of the project and increased

evaluation effort. The Ceramic Society has set up the "Ad hoc Advisory

Committee of the Phase Equilibrium Data Center" to implement this plan

and to begin developing increased industrial support.

The first steps toward the designing and building of a data base

have been taken. With OSRD's help, the Center has completed the logical

design of its bibliographic data base, and programming will being shortly.

In addition, prototype graphics software has been developed, and discussions with the Alloy Phase Diagram Data Center are continuing with

respect to mutual problems. As resources allow, the graphics package will

be implemented on the OSRD HP 1000 computer.

PHOTON AND CHARGED PARTICLE DATA CENTER

M. J. Berger, Director

Center for Radiation Research, NBS

The Center compiles, evaluates, and disseminates data on the interaction of ionizing radiation with matter. The data on photons and charged

particles include single-scattering cross sections and transport data

pertaining to penetration of radiation through bulk matter.

The Center's effort has been devoted to converting the photon cross section file from manual to automated format, producing the Photonuclear

Data Index, and planning new data compilations for proton and other

charged particle interactions with matter.

Future efforts will be directed to preparing tables of proton stopping powers and ranges at energies from 10 keV to 1000 MeV for approximately 50 elements and compounds. The automated management system for

photon cross section data will also be improved.

32
RADIATION CHEMISTRY DATA CENTER

Alberta B. Ross, Director

Radiation Laboratory, University of Notre Dame

Notre Dame, Indiana

The Center's purpose is to compile, evaluate, and disseminate rate

parameters and related data on chemical reactions initiated by the interaction of ionizing and photon radiation with matter. Emphasis is placed

on those reactions occurring in aqueous and liquid media. Support of the

Center is shared by OSRD and the DOE Office of Basic Energy Sciences.

The Center continues to publish the Biweekly List of Papers on Radiation Chemistry and Photochemistry and the Annual Cumulation of the

Biweekly List. The number of subscribers continues to grow reflecting

the value of this output to the user public. A compilation of evaluated

rate constants in singlet state oxygen in solution was published. Work

also went into automating the data file within the Center.

Future effort will be directed toward continued publication of the

Biweekly List, a publication on evaluated rate constants on aliphatic

carbon centered radical reactions in solution, and the continued

improvement in the Center's data management system.

THERMODYNAMIC RESEARCH CENTER

K. R. Hall, Director

Texas A&M University

College Station, Texas

The Center provides the chemical process and related industries with

critically evaluated data on a wide variety of thermodynamic and thermophysical properties of organic compounds. These include thermodynamic

properties of organic materials, condensed-phase properties, transition

points and properties, density and vapor pressure of liquids, and ideal

gas and real gas properties.

The current principal project of this Center involves the thermochemical properties of compounds containing C, H and 0 in the C-j - C4

range. There are 94 such compounds for which there are calorimetric

data, of these there are enough data for a 3rd Law entropy for 36 and

suitable data to prepare a reasonable ideal-gas thermal function for 27.

The intent of the project is to utilize these resources to obtain as many

thermodynamically consistent data as possible on the thermochemistry of

this important class of compounds. The work on the condensed-phase

properties (3rd Law) and ideal -gas thermal functions has been finished

and is in preparation for publication.

The Center is also entering data on the Chemical Information System

in an experimental mode and was instrumetal in developing the thermo33
dynamic software used in CIS.

The Organic Section of the Bulletin of Chemical Thermodynamics is

prepared by this Center every year.

THERMODYNAMIC RESEARCH LABORATORY

Buford D. Smith, Director

Washington University

St. Louis, Missouri

This laboratory compiles and evaluates data on the vapor-liquid

equilibrium, excess enthalpy, and excess volume of binary subcritical

fluid mixtures and data on the vapor pressures, enthalpies of vaporization, saturated-liquid densities, and virial coefficients of pure fluids

which are components of the mixtures. The laboratory is funded jointly

by industry and the Office of Standard Reference Data (OSRD). It covers

a wide range of fluid mixtures, but its work for OSRD is focused on hydrocarbon-hydrocarbon systems with carbon numbers C2 - 03 and mixtures

of hydrocarbons with aliphatic alcohols.

Reports on the excess volume, excess enthalpy and PTxy data for the

system, benzene-cyclohexane and benzene-hexane are in press. A similar

report on the hexane cyclohexane system is in preparation, as is a report

on the remainder of the C6 - C6 systems for which there are data.

Work will start shortly on the C6 and C7 hydrocarbon systems and on systems containing a hydrocarbon and an alipnatic alcohol.

The Center expects to make these data available on an interactive

computer system as well as in report form.

34
PROJECTS (Energy and Environmental)

CRITICAL COMPILATION OF MASS SPECTRAL DATA

Martin G. Robiette

Mass Spectral Data Centre

Nottingham, England

Source of Support: NBS

The project compiles, evaluates, and enters mass spectral data into the

Chemical Information System (CIS). The data are collected from the open

literature and other sources, private and public. Their quality is assessed

through the application of a quality index algorithm. Those data that are considered of high quality are submitted for entry into the CIS and are also

reproduced in hard-copy form through supplements to NSRDS-NBS 63, the NIH-EPA

Mass Spectral Data Base. Approximately 1200-1500 spectra are collected annually.

CRITICAL EVALUATION OF HIGH TEMPERATURE KINETIC DATA

N. Cohen

Aerospace Corporation

Los Angeles, California

Source of Support: DOD and NBS

This project compiles and disseminates evaluated data sheets describing the

high-temperature kinetics of selected chemical reactions found to occur in rockets

and jets.

The data sheet format is now firmly established. A total of 34 data sheets

have been compiled to date. In addition several manuscripts have been written.

Some have been published as internal reports, and the rest have or will appear

in outside journals including the Journal of Physical and Chemical Reference Data.

Future efforts will be devoted to the production of new data sheets describing

the reacting systems: boron-flourine, hydrogen-organics, oxygen-organics, hydrogen-halogens, nitrogen-flourine.

WATER SOLUBILITY AND RELATED PARAMETERS OF COAL DERIVED COMPOUNDS

Sujit Banerjee

Syracuse Research Corporation

Syracuse, New York

Source of Support: DOE and NSF

Data on the water solubility of polynuclear aromatic and heteroaromatic com- pounds derived from coal will be compiled and evaluated. The evaluated data will

be checked against selected theoretical models to establish a relationship between

experimental solubility values and those calculated from chemical structure

parameters.

The project has been delayed due to the need for more experimental data.

When completed, the data will be used for comparison with theoretical model results.

These comparisons will be incorporated in the final manuscript.

35
A CRITICAL COMPILATION OF THE SOLUBILITY OF OXYGEN, OZONE, AND NITROGEN IN

LIQUIDS

Rubin Battino

Wright State University

Dayton, Ohio

Source of Support: NSF

This project involves the preparation of data sheets giving the solubility

of oxygen, ozone, and nitrogen in liquids, including liquid mixtures, over a range of pressure. These data will be evaluated, and smoothed recommended values

will be produced.

To date a manuscript on oxygen and ozone solubilities in water and seawater

has been accepted for publication in the Journal of Physical and Chemical Reference

Data. Another manuscript on the solubility of nitrogen and air will be completed

in the coming year.

SOLUBILITY OF THE SPARINGLY SOLUBLE SALTS OF ZINC, CADMIUM, AND MERCURY IN WATER

AND AQUEOUS SALT SYSTEMS

H. Lawrence Clever

Emory University

Atlanta, Georgia

Source of Support, NSF

A compilation containing evaluated data on the solubility of zinc, cadmium,

and mercury salts in water and aqueous electrolyte solutions will be prepared.

The anions of interest include the halides, sulfides, sulfates, phosphates, and

carbonates at all temperatures and pressures. In addition, an annotated bibliography on all the other anions for which data are available will be assembled.

To date, the survey of the literature and the collection of all the papers

has been completed. The data on the mercury salts are now being extracted and

their evaluation will be carried out soon thereafter. Completion of this phase

of the work will be followed by the examination of zinc and cadmium salt data.

COMPILATION OF SPECTROSCOPIC DATA BELOW 2000 ANGSTROMS

Raymond L. Kelly

Spectroscopic Data Center, Naval Postgraduate School

Monterey, California

Source of Support, NSF

The project has been established to permit the completion of a compilation

of atomic spectral lines with wavelenghts below 2000 Angstroms. In the past

year, tables containing the wavelength, intensity, and classification for all

lines observed in solar and terrestrial sources as reported in the literature

have been assembled. Data for 26 elements were revised and updated.

The data on K through Zn is to be completed by the end of 1982. There is some discussion regarding an update of the elements H through Ar followed by a merger of all the data into one publication for H through Zn. If this plan is

adopted the manuscript will be completed in mid 1983.

36
K SHELL IONIZATION BY HYDROGEN AND HELIUM IONS

Gregory Lapicki

East Carolina University

Greenville, North Carolina

Source of Support: DOE

A comprehensive compilation of x-ray (K shell) production cross sections of

hydrogen and helium ions on the elements helium through uranium will be assembled.

For each target element the cross sections will be listed according to projectile

energy, claimed uncertainties in the results, and target type (gas, solid, thick

or thin, etc.). The experimental cross sections will be compared with theoretically derived values.

To date, the literature has been collected through March 1982. Some preliminary efforts have been initiated in computer programming for manipulation of

the data and their comparison with theory.

CRITICAL EVALUATION OF CHEMICAL KINETIC DATA FOR METASTABLE ELECTRONICALLY

EXCITED SPECIES

K. Schofield

ChemData Corporation

Santa Barbara, California

Source of Support: DOE

A critical evaluation will be performed on the available chemical kinetic

rate data for the gas phase reactions of selected electronically excited species.

In all, 19 species will be reviewed. They include excited states for NH, CL, CN,

C

2

, CH NO, I, and N~. The data will be presented in a format similar to a previous publication on the subject and will also indicate where additional data

are required.

The available data on all but two of the molecules, NO and N

2

, have been

evaluated. Because of the large body of literature which exists on these

molecules, delivery of the final manuscript will not take place until late in

1983.

A CRITICAL COMPILATION OF PROPERTIES DATA ON NONAQUEOUS SOLVENTS IMPORTANT TO

BATTERY DEVELOPMENT

R. P. T. Tomkins

New Jersey Institute of Technology

Newark, New Jersey

Source of Support: DOE

A Critical compilation of data on the transport and thermodynamic properties,

kinetics, surface and structural aspects, and performance will be produced. Compounds examined will include those of lithium, calcium, and sodium in electrolytes

such as sodium polysulfides, antimony trichloride, sulfur dioxide, thionyl chloride,

and selected organic solvents. The data will be recorded both at ambient and

high temperature.

Collection of data from the literature has proceeded and data for the

systems; Li-S(L, Li-SOCK, Li -SO^Cl

2

» Li-TiS

2

, and Li-organic solvent are now in

hand. These will be evaluated while the data for the other systems are accumulated.

37
PROJECTS (Industrial Process Data)

PROPERTIES OF ELECTROLYTE SOLUTIONS

Bert Staples

Aqueous Electrolyte Data Center, NBS

Source of Support: DIPPR

Design-oriented calculation methods are being developed for electrolyte systems, and critically evaluated data are being compiled for

specific systems. The purpose is to provide a "data book" of thermodynamic data and recommended procedures for calculation. Three classes of

problems are under consideration: vapor-liquid-equilibrium calculations

for industrially important systems such as SO2-H2O and CO2-H2O; prediction

of precipitation for heavy metal systems such as hydroxide precipitation

of chromium; prediction of gypsum precipitation under varying conditions

of concentration, temperature, ionic strength, and pressure.

A procedure has been developed for the calculation of the vaporliquid equilibrium composition of solutions of weak, volatile compounds

such as the system SO2 + H2O and the equilibrium vapor phases. The

procedure involves an intricate, self-consistent calculation involving

equilibria both in the gas phase and in solution.

Recommended values have been prepared for the solubility of gypsum,

CaS04.2H 2 0, as a function of temperature and added salt concentration.

It has been shown in this work that the theoretical treatment of salt

mixtures developed by Pitzer reproduces the experimental data very well

and, in this case, is better than other approaches. This work has been

done to provide evaluated data and calculational example for a handbook

being prepared by the Design Institute for Physical Property Data (AIChE).

It is also pertinent for coal/flue gas cleanup systems.

PREPARATION OF POURBAIX DIAGRAMS FOR SELECTED SYSTEMS

Marcel Pourbaix

Belgian Center for Corrosion Study

Brussels, Belgium

Source of Support: DOE

Reports are being prepared on the influence of temperature and

pressure on the chemical and electrochemical equilibria of the systems

0, H, Fe, 0-H , O-Fe, H-Fe, O-H-Fe, C, 0-C, C-Fe, O-C-Fe. This project

is part of a larger program on chemical equilibria involved in corrosion

processes.

At the present time, the system 0-H has been completed. A second

report on Fe-O-H has been prepared, however, it is hoped that better

data will be found for the ferric oxides and hydrated ferric oxides.

A preliminary report on the potential -pH equilibrium diagrams for the

Fe-H^O system has also been prepared.

38
THERMODYNAMICS IN HIGH-TEMPERATURE PROCESSES

D. L. Hildenbrand with L. Brewer, G. M. Rosenblatt, D. Cubicciotti

SRI International

Menlo Park, California

Source of Support: DOE

Reports are being prepared on the vaporization behavior of 50 binary

oxide systems including vapor composition and thermodynamic properties of

condensed and gaseous oxides. These oxides are important for a wide

range of industrial uses including metallurgy, high-temperature applications of construction materials, batteries, nuclear reactors, and glass

making.

Preliminary reports on the gaseous oxides have already been received.

PROPERTIES OF POLAR FLUIDS

L. Haar, J. M. H. Levelt Sengers

Center for Chemical Engineering, NBS

Source of Support: NBS

A publication of the new formulation on the thermodynamic properties

of water and steam is in press. A complete documentation of the

formulation is in preparation.

Papers have been prepared on the thermodynamic behavior of water

and steam in the critical region and on the transport properties of

water and steam and heavy water and steam in the critical region.

A formulation for H 2 S is being developed, and work has started on using the HGK formulation, which has been very successful for water in

the development of a treatment for mixtures.

THERMOPHYSICAL PROPERTIES DATA FOR FLUIDS

J. V. Sengers

University of Maryland, College Park, Maryland

Source of Support: NSF

This project is concerned with the development of comprehensive

formulations for the thermodynamic and transport properties of fluids.

This includes formulations providing an accurate description of the

behavior in the critical regions. The techniques are being applied

to the properties of water and steam as part of an international effort

under the IAPS.

A study on the problems with the Prandtl Number of steam has been

completed and published. Work continues on the development of superior

formulations for the transport properties of steam in both the classical

region and the scaled region near the critical point.

39
THERMODYNAMIC PROPERTIES OF AIR AND ITS COMPONENTS

R. B. Stewart, R. T. Jacobsen

University of Idaho, Moscow, Idaho

Source of Support: DOE

Extended BWR formulations have been developed for oxygen, nitrogen

and argon and are being developed for air. The same equation has been

used in each case^ the formulations differ only in the values of the

coefficients used.

The data available for air and for other compositions of the

components of air, such as are found in liquefaction plants, have been

collected and evaluated. The extent to which the properties of air can

be predicted by using combinations of the single-substance formulations

will be examined. The evaluation will specifically include the two-phase

region.

THERMODYNAMIC PROPERTIES OF ETHYLENE

R. T. Jacobsen, R. B. Stewart

University of Idaho, Moscow, Idaho

Source of Support: DOE

A comprehensive re-evaluation of the experimental data for ethylene

has been carried out in cooperation with the Fluid Mixtures Data Center

at NBS Boulder. New improved formulations for the thermodynamic properties

of ethylene have been developed. Further work is going on in an attempt

to devise a classical formulation that will accurately approach nearer

to the non classical region around the critical point than is now possible.

THERMODYNAMIC PROPERTIES OF COAL CHEMICALS

K. R. Hall, R. Wilhoit

Thermodynamic Research Center

Texas A&M University

College Station, Texas

Source of Support: IGT

Data on the thermodynamic properties of fluids are prepared for

inclusion in the "Coal Conversion Systems Technical Data Book," a book

which the Institute for Gas Technology (IGT) is preparing for DOE.

40
THERMODYNAMIC PROPERTIES OF KETONES

Buford D. Smith

Thermodynamics Research Laboratory

Washington University

St. Louis, Missouri

Source of Support: NSF

A comprehensive compilation and evaluation has been made on selected

thermodynamic properties of ketones. The ketones studied are components

in binary systems for which thermodynamic data exist. The properties

evaluated are those needed in the evaluation and prediction of mixture

data. The work is closely coordinated with the studies of mixture

properties being carried out at the same Center.

The compilation and evaluation have been completed. Work on presenting the evaluated data in suitable compact equation form is being

carried out.

DIPPR DATA PROJECTS

AIChE

New York, New York

Source of Support: NBS, Industry

DIPPR supports a number of data compilation, evaluation, and

prediction projects with cooperative funding from industry and Government.

In accordance with an agreement between NBS and AIChE, the parent

organization of DIPPR, DIPPR and NBS will cooperate in a variety of ways

in the production of critically evaluated data for industry. NBS is

providing funds to DIPPR which are being used to support a data prediction

manual and a project on electrolyte phase equilibria.

The first five chapters of the data prediction manual have been

completed and are in review.

EQUILIBRIUM AND TRANSPORT PROPERTIES OF NOBLE GASES AND THEIR MIXTURES

AT LOW DENSITIES

J. Kestin, E. A. Mason

Brown University

Providence, Rhode Island

Source of Support: NSF

This project is designed to exploit recently developed techniques

to obtain intermolecular potentials from experimental data to provide

definitive data on the thermodynamic and transport properties of noble

gases and their mixtures.

The calculations have been completed and a report is being prepared.

41
DATA ON AQUEOUS ELECTROLYTES

R. Wood

University of Delaware

Newark, Delaware

Source of Support: NSF

This project will be closely coordinated with the work of the

Aqueous Electrolyte Data Center. It will focus on the evaluations,

coorelation and prediction of data on the thermodynamic properties of

aqueous electrolyte solutions. Methods for computerized transfers of

various data files between Delaware and NBS will also be investigated.

42
PROJECTS (Materials Properties)

CATION-NITROGEN DISTANCE IN NITRIDES OF CYRSTALLINE COMPOUNDS

W. H. Baur

University of Illinois - Chicago Circle

Chicago, Illinois

Source of Support: NSF

This project is reviewing and evaluating cation radii for crystalline

nitride compounds. It has been found for many crystalline materials that, for

a given anion, the cation radius remains the same despite differences in bond

types and other structural changes. This has led to useful results, based on an assumption of the additive nature of these radii. However, the cation

radii do change for different anions. The cation radii for nitride systems will

be reviewed, and an evaluated set of radii will be generated. The nitride com- pounds have been chosen because of their significance in ceramic materials.

CRYSTALLOGRAPHIC DATA FOR ORGANIC MATERIALS

0. Kennard

Cambridge Crystal lographic Data Centre

Cambridge, England

Source of Support: NBS

The Cambridge Crystallographic Data Centre has had a continuing collaboration

with the NBS Crystal Data Center. The Cambridge Centre supplies two key sets of

information: (1) numerical crystallographic data and references for organic and

organomettal ic materials, and (2) actual copies of all published crystallographic

research on organic materials. The Cambridge Centre has begun to supply the

organic entries for the NBS Master Data File in the appropriate format, a major

step forward in creating this important file. From these entries, selected information will be used to update the NBS Crystal Data ID File, which is available for

on-line use.

During the coming year, emphasis will be placed on completing two new volumes

in the series "NBS Crystal Data Determinative Tables" which will contain data on over 20,000 new organic materials.

FUNDAMENTAL PHYSICAL CONSTANTS

E. R. Cohen

Rockwell International - California

Thousand Oaks, California

Source of Support: NSF

Fundamental Physical Constants are those quantities which provide the

foundation of our understanding of the physical universe. This project has con- cerned itself with two important aspects in the analysis of these constants: the

"best" values, which are so important for science and technology, in general, and

discrepancies among the constants, which are important in defining new measurement

needs or improvement in theory or experiment. A part of this effort is the con- tinuing compilation of data for the 1982 adjustment by a CODATA Task Group.

43
MOLECULAR STRUCTURE AND THERMODYNAMIC PROPERTIES OF ALKALI METAL VAPORS

W. C. Stwalley

University of Iowa

Iowa City, Iowa

Source of Support: NSF

The focus of this project is a compilation of spectroscopic, theoretical,

and thermodynamic results on alkali metal molecules and vapors. The first

stage is concentrated on spectroscopic constants, dissociative energies, and

potential energy curves; the second stage will be a critical review of the

thermodynamic properties of the gaseous alkali metal dimers and alkali metal

hydride molecules.

OSRD BINARY PHASE DIAGRAM EVALUATION PROJECTS

Rare Earth Alloys

K. A. Gschneidner

Iowa State University

Ames, Iowa

Source of Support: DOE

Copper Alloys

D. E. Laughlin

Carnegi e-Mellon University

Pittsburgh, Pennsylvania

Source of Support: NSF

Vanadium and Niobium Alloys

J. F. Smith

Ames Laboratory of DOE

Iowa State University

Ames, Iowa

Source of Support: DOE

Titanium Alloys

J. Murray

National Bureau of Standards

Source of Support: ONR

Alkali Metals

A. Pel ton

Thermfact

Montreal , Canada

Source of Support: DOE

These evaluation projects are a major part of the National Bureau of

Standards-American Society of Metals (ASM) joint program to provide reliable

44
phase stability information to the U.S. materials community. The format of all

projects is the same. For each binary system a recommended phase diagram will

be produced with explanatory text including evaluation of available experimental,

crystallographic, and thermodynamic data. The outputs will be published first

in the Bulletin of Alloy Phase Diagrams and, as larger numbers of systems are completed, in a series of monographs published by ASM.

The titanium, vanadium, and niobium project are now in their third year,

and the rare earth alloys and copper projects are in their second year. A substantial number of binary systems evaluations have been completed.

REFERENCE DATA ON THE REFRACTIVE INDEX OF SELECTED OPTICAL MATERIALS

H. H. Li

CINDAS

Purdue University

West Lafayette, Indiana

Source of Support: DOE

This project has produced recommended reference values for the refractive

index of optically important materials, especially those which are serious

candidates for use in high-power laser windows and for solar energy applications.

The materials to be surveyed include cadmium and zinc sulfides, selenides and

tellurides, and certain oxides and halides. All published work on this subject

will be reviewed and the data evaluated. A manuscript on the five compounds has

been submitted to the Journal of Physical and Chemical Reference Data for

publication.

ESCA DATA BASE PROJECT

Charles Wagner

Surfax Compnay

Oakland. California

Source of Support: NSF

Electron Spectroscopy for Chemical Analysis (ESCA) is a technique that has

proved of wide importance is characterizing the surface composition of materials.

The present project is concerned with creating a data base of critically evaluated

line energy data for ESCA. One interesting aspect of this project is the use of

a personal computer in building the data base.

45
PUBLICATIONS IN 1S82

Journal of Physical and Chemical Reference Data, Volume 11

A Fundamental Equation of State for Heavy Water

P. G. Hill, R. D. Chris MacMillan, and V. Lee

Volumetric Properties of Aqueous Sodium Chloride Solutions

P. S. Z. Rogers and Kenneth S. Pltzer

Ideal Gas Thermodynamic Properties of CHg CD

3

» CD^, C

2 D 2> C^,

c

2 D 6

> C

2 H6

, CH

3 N

2 CH

3

, and CD

3 N2 CD

3

K. M. Pamidimukkala, D. Rogers, and G. B. Skinner

Peak Absorption Coefficients of Microwave Absorption Lines of

Carbonyl Sulphide

Z. Kisiel and D. J. Millen

Vibrational Contributions to Molecular Dipole Polarizabilities

David M. Bishop and Lap M. Cheung

Energy Levels of Iron, Fe I through Fe XXVI

Charles H. Corliss and Jack Sugar

Microwave Spectrum of Molecules of Astrophysical Interest. XXI.

Ethanol (C^OH) and Propionitrile (C^CN)

Frank J. Lovas

Heat Capacity and Other Thermodynamic Properties of Linear Macromolecules. V. Polystyrene

Umesh Gaur and Bernhard Wunderlich

Evaluated Kinetic and Photochemical Data for Atmospheric Chemistry:

Supplement I D. L. Baulch, R. A. Cox, P. J. Crutzen, R. F. Hampson, Jr.,

J. A. Kerr, J. Troe, and R. T. Watson

Molten Salts Data: Diffusion Coefficients in Single- and Multi

Component Salt Systems

G. J. Janz and N. P. Bansal

JANAF Thermochemical Tables, 1982 Supplement

M. W. Chase, Jr., J. L. Curnutt, J. R. Downey, Jr.,

R. A. McDonald, A. N. Syverud, and E. A. Valenzuela

Critical Evaluation of Vapor-Liquid Equilibrium, Heat of Mixing, and

Volume Change of Mixing Data. General Procedures

Buford D. Smith, 01 Muthu, Ashok Dewan, and Matthew Gierlach

46
A Compilation of Rate Coefficients for Vibrational Energy Transfer

Involving the Hydrogen Halides

Stephen R. Leone

Behavior of the AB~ Type of Compounds at High Pressure and High

Temperatures L Leo Merrill

Heat Capacity and Other Thermodynamic Properties of Linear Macromolecules. VI. Acrylic Polymers

Umesh Gaur, Suk-fai Lau, Brent B. Wunderlich, and Bernhard

Wunderlich

Molecular Form Factors and Photon Coeherent Scattering Cross Sections

of Water

L.R.M. Morin

Chemical Kinetic Data Sheets for High-Temperature Chemical Reactions

N. Cohen and K. R. Westberg

Evaluation of Binary PTxy Vapor-Liquid Equilibrium Data for C

g Hydrocarbons. Benzene + Cyclohexane

Buford D. Smith, 01 Muthu, Ashok Dewan, and Matthew Gierlach

Evaluation of Binary Excess Enthalpy Data for C

g

Hydrocarbons.

Benzene + Cyclohexane

Buford D. Smith, 01 Muthu, Ashok Dewan, and Matthew Gierlach

Evaluation of Binary Excess Volume Data for C

g

Hydrocarbons. Benzene

+ Cyclohexane

Buford D. Smith, 01 Muthu, Ashok Dewan, and Matthew Gierlach

Thermophysical Properties of Fluids, I: Argon, Ethylene, Parahydrogen,

Methane, Nitrogen, Nitrogen Trifluoride, and Oxygen

B. A. Younglove

Supplement I

NBS Tables of Chemical Thermodynamic Properties - Selections for

Inorganic and C-j and C^ Organic Substances in SI Units

Donald D. Wagman, William H. Evans, Vivian B. Parker, Richard H. Schumm, Iva Halow, Sylvia M. Bailey, Kenneth L. Churney, and

Ralph L. Nuttall

Supplement II

47
NSRDS-NBS Series

Physical Properties Data Compilations Relevant to Energy Storage.

V. Mechanical Properties Data on Alloys for Use In Flywheels

Hassell M. Ledbetter

NSRDS-NBS 61 (V)

Rate Constants for Reactions of Aliphatic Carbon-Centered Radicals

in Aqueous Solution

Alberta B. Ross and Pedatsur Neta

NSRDS-NBS 70

Ionization Potential and Appearance Potential Measurements, 1971-1981

Rhoda D. Levin and Sharon G. Lias

NSRDS-NBS 71

Tables of Rate Constants for Gas Phase Chemical Reactions of Sulfur

Compounds (1971-1980)

Francis Westley

NSRDS-NBS 72

Data Publications from Other Publishers

The Bulletin of Alloy Phase Diagrams, Volumes 2 and 3

Lawrence H. Bennett, Editor

American Society for Metals, quarterly

Diffusion Rate Data and Mass Transport Phenomena in Copper Systems

D. B. Butrymowicz

International Copper Research Association, New York

INCRA Monograph VIII

Equilibrium Properties of Fluid Mixtures: A Bibliography of

Experimental Data on Selected Fluids

M. J. Hiza, A. J. Kidnay, and R. C. Miller

IFI/Plenum, New York

Data Publications in Other NBS Series

Heating Values of Natural Gas and Its Components

George T. Armstrong and Thomas L. Jobe, Jr.

NBSIR 82-2401

Interactive FORTRAN Program to Calculate Thermophysical Properties

Of Seven Fluids

Benjamine A. Younglove

NBS Technical Note 1048

48
Medical Physics Data Book

Thomas N. Padikal and Sherman P. Fivozinsky

NBS Handbook 138

Numerical Comparisons of Several Algorithms for Treating Inconsistent

Data in a Least-Squares Adjustment of the Fundamental Constants

B. N. Taylor

NBSIR 81 2442

Photonuclear Data Index, 1973-1981 (Supplement 2 to NBS Special

Publication 380)

E. G. Fuller and Henry Gerstenberg

NBSIR 82-2543

Other Publications in NBS Series

Technical Activities 1982, Office of Standard Reference Data

Sherman P. Fivozinsky

NBSIR 82-

Bibliographies and Indexes from Other Publishers

Biweekly List of Papers on Radiation Chemistry and Photochemistry,

Annual Cumulation with Keyword and Author Indexes, Volume 14, 1981

Radiation Chemistry Data Center

Radiation Laboratory

University of Notre Dame

Notre Dame, IN46556

Biweekly List of Papers on Radiation Chemistry and Photochemistry,

Volume 15, 1982

Radiation Chemistry Data Center

Radiation Laboratory

University of Notre Dame

Notre Dame, IN 46556

Bulletin of Chemical Thermodynamics, Volume 25, 1982

IUPAC Commission on Thermodynamics and Thermochemistry

Robert D. Freeman, Editor

Mossbauer Effect Data Index Covering the 1977 Literature

John G. Stevens and Virginia E. Stevens

IFI/Plenum, New York

49
Machine Readable Data Bases

NBS Chemical Thermodynamics Database

Magnetic data tape available from the Office of Standard Reference

Data; available on-line via the NIH/EPA Chemical Information

System (CIS)

NBS Crystal Data Identification File

Magnetic tape available from the JCPDS-International Centre for

Diffraction Data; available on-line via the NIH/EPA Chemical

Information Service fC IS)

NBS/NIH/EPA/MSDC Mass Spectral Database

Magnetic data tape available from the Office of Standard Reference

Data; available on-line via the NIH/EPA Chemical Information

System (CIS)

Thermophysical Properties of Hydrocarbon Mixtures

Magnetic data tape available from the Office of Standard Reference

Data

50
PUBLICATIONS SCHEDULED FOR 1983

Journal of Physical and Chemical Reference Data, Volume 12

Electrical Resistivity of Ten Selected Binary Alloy Systems

C. Y. Ho, M. W. Ackerman, K. Y. Wu, T. N. Havill, R. H. Bogaard,

R. A. Matula, S. 6. Oh, and H. M. James

Heat Capacity and Other Thermodynamic Properties of Linear Macromolecules.

VII. Polyester and Polyamides

Umesh Gaur, Suk-fai Lau, Brent B. Wunderlich, and Bernhard

Wunderl ich

Heat Capacity and Other Thermodynamic Properties of Linear Macromolecules.

VIII. Other Carbon Backbone Polymers

Umesh Gaur, Brent B. Wunderlich, and Bernhard Wunderlich

Heat Capacity and Other Thermodynamic Properties of Linear Macromolecules.

IX. Final Group of (Aromatic and Inorganic) Polymers

Umesh Gaur, Suk-fai Lau, and Bernhard Wunderlich

Carbon Monoxide Thermophysical Properties from 68 to 1000 K at Pressures

to 100 MPa

Robert D. Goodwin

Thermochemical Data for Gaseous Monoxides

J. B. Pedley and W. M. Marshall

Thermodynamic Properties of Steam in the Critical Region

J. M. H. Levelt Sengers, G. Kamgar-Parsi , F. W. Balfour, and

J. V. Sengers

A Survey of Electron Swarm Data in Electro-Negative Gases

J. W. Gallagher, E. C. Beatty, J. Dutton, and L. C. Pitchford

The Solubility of Oxygen and Ozone in Liquids

Rubin Battino, Timothy R. Rettich, and Toshihiro Tominaga

Recommended Data on the Electron Ionization of Light Atoms and Ions

K. L. Bell, H. B. Gilbody, J. G. Hughes, A. E. Kingston, and

F. J. Smith

A Correlation of the Viscosity and Thermal Conductivity Data of Gaseous

and Liquid Ehtylene

P. M. Holland, B. E. Eaton, and H. J. M. Hanley

Recommended Values for the Thermal Expansivity of Silicon from

0 K to 1000 K

C. A. Swenson

51
Atlas of the High Temperature Water Vapor in the 3000 to 4000 cm Region

A. S. Pine and M. J. Coulombe

Evaluated Theoretical Cross Section Data for Charge Exchange of

Multiply Charged Ions with Atoms. I. Hydrogen Atom-Fully Stripped

Ion Systems

R. K. Janey, J. W. Gallagher, and B. H. Bransden

Molten Salts: Volume 5, Part 2

G. J. Janz and R. P. T. Tomkins

Transport Properties of Liquid and Gaseous D«0 in a Wide Range of

Temperature and Pressure

N. Matsunaga and A. Nagashima

Thermodynamic Properties of D„0 in the Critical Region

B. Kamgar-Parsi , J. M. HT Level t Sengers, and J. V. Sengers

Evaluated Theoretical Cross Section for Charge Exchange of Multiply

Charged Ions with Atoms. II. Hydrogen Atom Partially Stripped Ion

System

J. W. Gallagher, B. H. Bransden, and R. K. Janey

Evaluation of Binary PTxy Vapor-Liquid Equilibrium Data for C

g Hydrocarbons. Benzene + Hexane.

Buford D. Smith, 01 Muthu, and Ashok Dewan

Evaluation of Binary Excess Enthalpy Data for C

g

Hydrocarbons. Benzene + Hexane.

Buford D. Smith, 01 Muthu, and Ashok Dewan

Evaluation of Binary Excess Volume Data for C

g

Hydrocarbons. Benzene + Hexane.

Buford D. Smith, 01 Muthu, and Ashok Dewan

Thermodynamic Properties of Key Organic Oxygen Compounds in the

Carbon range C-j to C^, Part 1. Properties of Condensed Phases

R. C. Wilhoit, J. Chao, and K. R. Hall

Supplement II

Heat Capacity, Entropies, and Some Phase Transition Properties of

Organic Compounds in the Liquid and Solid Phases

E. S. Domalski, W. H. Evans, and E. D. Hearing

Supplement I

52
NSRDS-NBS Series Scheduled

Selected Tables of Atomic Spectra: A. Atomic Energy Levels Second

Edition; B. Multiplet Tables; 0 III

Charlotte E. Moore

NSRDS-NBS 3 (11)

Selected Tables of Atomic Spectra: A. Atomic Energy Levels - Second

Edition; B. Multiplet Tables; 0 II Charlotte E. Moore

NSRDS-NBS 3 (12)

Data Publications Scheduled from Other Publishers

A Compilation of Depth-Dose Data from Medical Linear Accelerators

J. A. Purdy, W. B. Harms, and S. P. Fivozinsky

American Association of Physicists in Medicine

Steam Tables: 1982

Lester Haar, John S. Gallagher, and George S. Kell

Hemisphere Press

Other Publications Scheduled for NBS Series

A Thermodynamic Surface for the Critical Region of Ethylene

J. M. H. Levelt Sengers, J. S. Gallagher, F. W. Balfour, and

J. V. Sengers

NBS Technical Note

A Program to Simulate a Normal Distribution: The Gal ton Quincunx

Joseph Hilsenrath and Bruce F. Fields

NBSIR 82-2515

Bibliographies and Indexes Scheduled from Other Publishers

Biweekly List of Papers on Radiation Chemistry and Photochemistry,

Annual Cumulation with Keyword and Author Indexes, Volume 15, 1982

Radiation Chemistry Data Center

Radiation Laboratory

University of Notre Dame

Notre Dame, IN 46556

Biweekly List of Papers on Radiation Chemistry and Photochemistry,

Volume 16, 1983

Radiation Chemistry Data Center

Radiation Laboratory

University of Notre Dame

Notre Dame, IN 46556

53
Bulletin of Chemical Thermodynamics, Volume 26, 1983

IUPAC Commission on Thermodynamics and Thermochemistry,

Robert D. Freeman, Editor
Appendix A

LIST OF ACRONYMS AND ABBREVIATIONS

AAAS American Association for the Advancement of Science

AAPM American Association of Physicists in Medicine (AIP)

ACerS American Ceramic Society

ACS American Chemical Society

ADP Automatic data processing

AIChE American Institute of Chemical Engineers

AIME American Institute of Mining, Metallurgical, and Petroleum Engineers

AIP American Institute of Physics

API American Petroleum Institute

APS American Physical Society (AIP)

ASM American Society for Metals

ASME American Society of Mechanical Engineers

ASTM American Society for Testing and Materials

BAPD Bulletin of Alloy Phase Diagrams

BRS Bibliographic Retrieval Services, Inc.

BWR Benedict-Webb-Rubin (formulation)

CAC Center for Analytical Chemistry, NML, NBS

CAPQ Center for Absolute Physical Quantities, NML, NBS

CCE Center for Chemical Engineering, NEL, NBS

CCF Central computing facility

CCP Center for Chemical Physics, NML, NBS

CINDAS Center for Information and Numerical Data Analysis and Synthesis,

Purdue University

CIS Chemical Information System (NIH/EPA)

CMS Center for Materials Science, NML, NBS

CODATA Committee on Data for Science and Technology (ICSU)

CRR Center for Radiation Research, NML, NBS

CSIN Chemical Substances Information Network (EPA)

DARPA Defense Advanced Research Projects Agency

DEAP Division of Electron and Atomic Physics (APS)

DIPPR Design Institute for Physical Property Data (AIChE)

DOE U.S. Department of Energy

EEO Equal Employment Opportunity

55
EPA

ESCA

FDA

FY

GIIGNL

GPE

GRI

HGK

IAPS

ICRU

ICSU

IFC

INCRA

ISTT

IUPAC

JANAF

JCAMP

JCPDS

JCPDSJ I LA

JPCRD

LET

LLL

MPC

MSDC

NAS

NBS

NDE

NEL

NIH

NML

U.S. Environmental Protection Agency

Electron spectroscopy for chemical analysis

Food and Drug Administration

Fiscal year

Groupe International des Importateurs de Gaz Naturel Liquefie

General purpose equipment

Gas Research Institute

Haar-Gal 1 agher-Kel 1

( formul ation

)

International Association for the Properties of Steam

International Commission on Radiation Units and Measurements

International Council of Scientific Unions

International Formulating Committee (IAPS)

International Copper Research Association

Internationalization and Systematization of Thermodynamic

Tables (CODATA Task Group)

International Union of Pure and Applied Chemistry (ICSU)

Joint Army, Navy, Air Force (historical acronym)

Joint Committee on Atomic and Molecular Physical Data

Joint Committee on Powder Diffraction Standards

ICDD JCPDS- International Centre for Diffraction Data

Joint Institute for Laboratory Astrophysics, NML, NBS-U. of Col.

Journal of Physical and Chemical Reference Data

Linear energy transfer

Lawrence Livermore National Laboratory

Metal Properties Council

Mass Spectral Data Centre (UK)

National Academy of Sciences

National Bureau of Sciences

Non-destructive evaluation

National Engineering Laboratory, NBS

National Institutes of Health

National Measurement Laboratory, NBS

56
NRC

NSF

NSRDS

OA

ONR

ONWI

OSRD

OSRM

PDFC

PL

RCDC

RPI

STRS

USGS

National Research Council

National Science Foundation

National Standard Reference Data System

Other agency (funding)

Office of Naval Research

Office of Nuclear Waste Isolation, Battelle

Office of Standard Reference Data, NML, NBS

Office of Standard Reference Materials, NML, NBS

Phase Diagrams for Ceramists Data Center

Public law

Radiation Chemistry Data Center

Rensselaer Polytechnic Institute

Scientific and Technical Research and Services (appropriated

NBS funds)

United States Geological Survey

57
Appendix B

OFFICE OF STANDARD REFERENCE DATA

58
Appendix C

STAFF OF THE OFFICE OF STANDARD REFERENCE DATA

Chief - Dr. David R. Lide, Jr.

Secretary, Ms. Constance M. Verney

Telephone: (301) 921-2467

Overall management of the program; Editor-in-Chief of NSRDS

publ i cations

Program Manager - Dr. Lewis H. Gevantman

Secretary, Mrs. Patricia A. Kurak

Telephone: (301) 921-3442

Energy-related data and data related to environment and health

Program Manager - Dr. Howard J. White, Jr.

Secretary, Mrs. Patricia A. Kurak

Telephone: (301) 921-2581

Thermochemical and thermophysical data related to industrial process

design

Program Manager - Dr. John R. Rumble, Jr.

Secretary, Mrs. Jeanne R. Bride

Telephone: (301) 921-3441'

Materials properties data; data base automation

Special Assistant for Technical Liaison - Dr. Sherman P. Fivozinsky

Secretary, Mrs. Jeanne R. Bride

Telephone: (301) 921-2104

General liaison with users; liaison with publishers regarding promotion

of NSRDS output; identification of new areas of activity; supervisor of

Technical Information Group

Technical Information Group

Ms. Cynthia A. Goldman

Telephone: (301) 921-2228

Response to data inquiries from the public; maintenance of NSRDS

collection in main NBS Library and 0SRD Reference Center holdings;

inventory control of NSRDS collection; exhibits

Mrs. Gertrude B. Sherwood

Telephone: (301) 921-2228

Development and maintenance of automated bibliographic systems for NSRDS

publications; index development; systems for automated production of

publication lists and specialized bibliographies

59
Publication Operations and Computerized Data Bases

Mrs. Betti joyce B. Mol i no Telephone: (301) 921-205Q

Monitoring of publication procedures; development of on-line data storage

and retrieval techniques; supervisor of Data Systems Development Group

Data Systems Development Group

Mr. Robert C. Thompson

Telephone: (301) 921-2554

Computer typesetting of NSRDS publications; interaction with NBS

Technical Information and Publications Division on typesetting matters;

advice and assistance to data centers on automated data handling

Mrs. Carla G. Messina

Telephone: (301) 921-2554

Development of advanced computer typesetting methods; interactions with

Government Printing Office on NSRDS publications

Mrs. Constance L. Seymour

Telephone: (301) 921-2554

Data input and verification; editing of data files; processing of files

received from outside data centers

Nathan L. Seidenman

Telephone: (301) 921-2050

Programming for conversion of data center files for automated typesetting

development of software for automation of bibliographic and data files

in data centers

Fiscal Assistant - Ms. Alice A. Dugan

Telephone: (301) 921-2468

Fiscal and budgetary matters; contracting; procurement; personnel

60
Appendix D

PUBLICATIONS BY OSRD STAFF

Medical Physics Data Book, T. N. Padikal and S. P. Fivozinsky, Editors,

NBS Handbook 138

The Development and Use of Numeric Physical /Chemical Properties Databases,

S. P. Fivozinsky , Drexel Library Quarterly, 1£I (1982).

Physical Properties Data for Basalt, L. H. Gevantman , Editor, NBSIR 82-2587

Ionization Potential and Appearance Potential Measurements, 1971-1981,

Rhoda D. Levin and Sharon Lias, NSRDS-NBS 71

Chemical Physics, D. R. Lide, Jr ., The Encyclopedia of Physics, 3rd Edition,

R. M. Besancon, Editor, Van Nostrand Reinhold Co., Dayton, Ohio; in press

Chapter 8; Atomic and Molecular Properties, D, R. Lide, Jr ., CODATA

Directory of Data Sources for Science and Technology, Pergamon Press (1982)

Activities of the Office of Standard Reference Data in Relation to the

Online Distribution of Scientific Numerical Data, Betti joyce Mol i no , John Rumble , and David Lide , Proceedings of the Third National Online

Meeting, New York (March 1982)

Computerized Standard Reference Data, Betti joyce B. Molino , Proceedings

of the 6th International Conference on Computers in Chemical Research and

Education (1982)

State-to State Differential Cross Sections for Vibrational-Rotational

Excitation and Elastic Scattering of Electrons by N

2 at 5-50 eV: Calculations Using Extended-Basis-Set Hartree-Fock Wavefunction, J. R. Rumble, Jr.

and Do G c Truhlar, J. Chem a Phys. (submitted)

A Systematic Approach to the Preparation of Thermodynamic Tables, Report

of the CODATA Task Group on Internationalization and Systematization of

Thermodynamic Tables, Howard J. White, Jr a , (Chairman), CODATA BULLETIN

No. 47, Pergamon Press (May 1982)

61
Appendix E

INVITED TALKS AND PRESENTATIONS BY OSRD STAFF

Future Use Patterns of Numeric Scientific Data Bases - Can We See What's

Coming?, AS IS 45th Annual Meeting, Columbus, OH, October 1982

Sherman P. Fivoz insky

Physical Properties Data of Rock Salt for Use in Designing Nuclear Waste

Repositories, Process Minerology Symposium, AIME Meeting, Dallas, TX,

February 1982

Lewis H. Gevantman

Recommended Practices Regarding Symbols, Units, and Data Presentation,

Conference of American Chemical Society Editors, Tucson, AZ, January 1982

David R. Lide, Jr.

Quality Assurance in Physical Science Data Bases, Workshop on Data

Quality Indicators, NBS and Chemical Manufacturers Association, NBS,

Washington, DC, February 1982

David R. Lide, Jr„

Assuring Data Quality, 11th Mid-Year Meeting of the American Society for

Information Science, Knoxville, TN, June 1982

David R 0 Lide, Jr 0

New Modes of Numerical Data Dissemination, 1982 Summer National Meeting,

American Institute of Chemical Engineers, Cleveland, OH, August 1982

David R. Lide, Jr.

The Need for Validation of Numerical Data Bases, Symposium on Numerical

Data Sources, 184th National Meeting, Division of Chemical Information,

American Chemical Society, Kansas City, MO, September 1982

David R. Lide, Jr.

Computerized Standard Reference Data, 6th International Conference on Computers in Chemical Research and Education, Washington, DC, July 1982

Betti joyce B. Mol i no

Status of Online Numeric Data Bases in the National Standard Reference

Data System, ASIS 45th Annual Meeting, Columbus, OH, October 1982

Betti joyce B. Mol i no

Activities of the Office of Standard Reference Data in Relation to the

Online Distribution of Scientific Numerical Data, Third National Online

Meeting, New York, NY, March 1982

John R. Rumble, Jr.

62
"Chemical Models and Electron Scattering," Amherst College, Department of

Chemistry, April 26, 1932

John R. Rumble, Jr.

"Status and Trends of Numeric Data Banks," Eighth International CODATA Conference,

Jachranka, Poland, October 1982

John R. Rumble, Jr.

The ASM/NBS Program of Binary Phase Diagram Evaluation, with T. Massalski and

H. Baker, Eighth International CODATA Conference, Jachranka, Poland, October,

1982

John R. Rumble, Jr.

Recent Developments in the Programs of the Office of Standard Reference Data,

DIPPR Liaison Committee Meeting in conjunction with the AIChE Annual Meeting,

Los Angeles, CA, November 1982

Howard J. White, Jr.

63
Appendix F

TECHNICAL AND PROFESSIONAL COMMITTEE PARTICIPATION AND LEADERSHIP

David R. Lide, Jr .

Council of the American Physical Society (APS)

Audit Committee, APS (Chairman)

Committee on Fellowships, Division of Chemical Physics, APS

1983 Irving Langmuir Prize Committee, APS (Chairman)

American Institute of Physics (AIP) Publication Board

Committee on Nomenclature, ACS

Division of Physical Chemistry, ACS (Alternate Councilor)

Chemical Abstracts Advisory Board, ACS

Section Committee, Chemistry, AAAS

Petroleum Research Fund Advisory Board, ACS

Journal of Physical and Chemical Reference Data (Editor)

Committee on Data for Science and Technology of International Council of

Scientific Unions (Member of Executive Committee)

CODATA Publication Committee (Chairman)

CODATA Bulletin (Associate Editor)

Program Committee for Eighth International CODATA Conference

Joint Committee on Atomic and Molecular Physical Data (JCAMP)

Interdivisional Committee on Nomenclature and Symbols, IUPAC

Commission on Symbols, Terminology, and Units, IUPAC

Physical Chemistry Division, IUPAC (President-Elect)

Chemical Information System (CIS) Steering Committee (Chairman)

NAS/NRC Committee on Atomic and Molecular Science

64
Lewis H. Gevantman

IUPAC Commission V.8 on Solubility Data (Co-Secretary)

Source Selection Board, Department of the Army, Medical Bioengineering

Research and Development Laboratory

Executive Committee, Joint Committee on Atomic and Molecular Physical

Data

Subcommittee on the Chemical Substance Information Network (CSIN)

Basic Nuclear Data Committee of the National Nuclear Data Center

(Observer)

Reference Nuclear Data Committee of the National Nuclear Data Center

(Observer)

Subcommittee on Batteries of the Advisory Committee on Energy Storage

to the Department of Energy

Howard J. White, Jr .

International Association for the Properties of Steam (Executive

Secretary)

Task Group on the Internationalization and Systematization of Thermodynamic Tables (CODATA/ICSU) (Chairman)

Subcommittee on Thermodynamic Tables, Commission on Thermodynamics,

International Union of Pure and Applied Chemistry (IUPAC) (Secretary)

Engineering Sciences Data Unit, Ltd. (Corresponding Member)

Research Committee on the Properties of Steam, American Society of

Mechanical Engineers (Secretary)

Design Institute for Physical Properties Data (AIChE)

Administrative Committee

Technical Committee (non- voting)

Liaison Committee

Data Compilation Project Advisory Committee

Electrolyte Data Project Advisory Committee

American Petroleum Institute Subcommittee on Technical Data (Advisor)

65
John R. Rumble, Jr.

Liaison Member, Committee on Materials Information Use in Computerized

Structural Design in Manufacturing, National Materials Advisory Board,

NAS/NRC

Organizing Committee, Materials Data Workshop, Fairfield Glade,

Tennessee (November 1982)

Management Oversight Committee for Metals Properties Council Feasibility

Study for Materials Property Data Book

Management Board, NBS/JCPDS- International Centre for Diffraction Data - Joint Project

Sherman P. Fivoz insky

AAPM Medical Physics Data Group

Task Group on Accessibility and Dissemination of Data (CODATA/ICSU)

(Secretary)

ASTM Committee (F4) on Medical and Surgical Materials and Devices

Betti joyce B. Mol i no

Computer Users Advisory Committee (NBS)

Program Committee for the ACS Chemical Information Division

Alice A. Dugan

NML Administrative Council

NML-EEO Women's Personnel Panel, NBS

66
Appendix G

NBS SEMINARS SPONSORED BY OSRD

February 10, 1980

The Commission and Its Programs in Improving the Dissemination of Federal

Information, Toni Carbo Bearman, National Commission on Libraries and Information Science, Washington, D.C.

March 3, 1982

Current Developments in the Cambridge Crystallographic Database, David G.

Watson, Cambridge University, U.K.

May 26, 1982

SI Units and Related Matters - How to Get Your Manuscripts Right the First

Time, David R. Lide, Jr., NBS, Washington, D.C.

September 30, 1982

Reference Data Activities in India - Especially with Respect to Water and

Steam, Nanoo Jayarajan, Bharat Heavy Electricals Ltd., Ranipur, India

October 13, 1982

Computer Interpretation of Analytical Data with Examples from GC/FTIR, Thomas

Isenhour, University of North Carolina, Chapel Hill, N.C.

67
Appendix H

Public Law 90-396

90th Congress, H. R. 6279

July 11, 1968

an act

To provide for the collection, compilation, critical evaluation, publication, and

sale of standard reference data. Be it enacted by the Senate and House of Representatives of

United States of America in Congress assembled,

the

DECLARATION OF POLICY Section 1 . The Congress hereby finds and declares that reliable standardized scientific and technical reference data are of vital importance to the progress of the Nation’s science and technology. It is therefore the policy of the Congress to make critically evaluated refer- ence data readily available to scientists, engineers, and the general

public. It is the purpose of this Act to strengthen and enhance this policy. DEFINITIONS

Sec. 2. For the purposes of this Act

(a) The term “standard reference data” means quantitative infor- mation, related to a measurable physical or chemical property of a

substance or system of substances of known composition and structure, which is critically evaluated as to its reliability under section 3 of this Act.

(b) The term “Secretary” means the Secretary of Commerce.

Sec. 3. The Secretary is authorized and directed to provide or ar- range for the collection, compilation, critical evaluation, publication,

and dissemination of standard reference data. In carrying out this program, the Secretary shall, to the maximum extent practicable,

utilize the reference data services and facilities of other agencies and

instrumentalities of the Federal Government and of State and local governments, persons, firms, institutions, and associations, with their consent and in such a manner as to avoid duplication of those services and facilities. All agencies and instrumentalities of the Federal Government are encouraged to exercise their duties and functions in such manner as will assist in carrying out the purpose of this Act. This

section shall be deemed complementary to existing authority

? and

nothing herein is intended to repeal, supersede, or diminish existing

authority or responsibility of any agency or instrumentality of the Federal Government.

Sec. 4. To provide for more effective integration and coordination of standard reference data activities, the Secretary, in consultation with

other interested Federal agencies, shall prescribe and publish in the Federal Register such standards, criteria, and procedures for the preparation and publication of standard reference data as may be necessary

to carry out the provisions of this Act.

Sec. 5. Standard reference data conforming to standards established by the Secretary may be made available and sold by the Secretary or by a person or agency designated by him. To the extent practicable

and appropriate, the prices established for such data may reflect the

cost of collection, compilation, evaluation, publication, and dissemination of the data, including administrative expenses; and the amounts

received shall be subject to the Act of March 3, 1901, as amended (15 .U.S.0. 27l-278e).

Sec. 6. (a) Notwithstanding the limitations contained in section 8 of title 17 of the United States Code, the Secretary may secure copyright and renewal thereof on behalf of the United States as author

or proprietor in all or any part of any standard reference data which

Standard Raferenoe Data Aot.

62 STAT. 339

82 STAT. 340

Colleotlon and publication of standard reference data.

Standards, eto. Publication in Federal Register.

Sale of reference data. Cost reoovery.

31 Stat. 1449; Ante , p. 34.

U. S. oopyright and renewal

rights.

61 Stat. 655) 76 Stat. 446.

68
I

62 STAT,

Appropriation.

Short title.

Pub. Law 90-396 - 2 - July 11, 1968

340he prepares or makes available under this Act, and may authorize

the reproduction and publication thereof by others. (b) The publication or republioation by the Government under this Act, either separately or in a public document, of any material in which

copyright is subsisting shall not be taken to cause any abridgment or annulment of the copyright or to authorize any use or appropriation

of such material without the consent of the copyright proprietor. Sec. 7. There are authorized to be appropriated to carry out this Act, $1.86 million for the fiscal year ending June 30, 1969. Notwithstanding the provisions of any other law, no appropriations for any

fiscal year may be made for tne purpose of this Act after fiscal year

1969 unless previously authorized by legislation hereafter enacted by

the Congress.

Sec. 8. This Act may be cited as the “Standard Reference Data Act.” Approved July 11, 1968.

LEGISLATIVE HISTORY:

HOUSE REPORT No. 260 (Comm, on Solenoe and Astronaut! os). SENATE REPORT No. 1230 (Comm, on Commeroe). CONGRESSIONAL RECORD:

Vol. 113 ( 19671: Aug. 14, considered end passed House. Vol. 114 (1968): June 13, considered end passed Senate, emended.

June 27, House oonourred in Senate amendments

.

GPO 98.139

69
Appendix I

NSRDS DATA CENTERS

Alloy Phase Diagram Data Center

Dr. Kirit Bhansali

Center for Materials Science

Materials Bldg. - Room B266

National Bureau of Standards

Washington, D.C. 20234

Telephone: (301) 921-2811

Aqueous Electrolyte Data Center

Dr. B. R. Staples

Center for Thermodynamics and Molecular Science

Chemistry Bldg. - Room A164

National Bureau of Standards

Washington, D.C. 20234

Telephone: (301) 921-3632

Atomic Collision Cross Section Information Center

Dr. Jean Gallagher

Joint Institute for Laboratory Astrophysics

University of Colorado

Boulder, Colorado 80309

Telephone: (303) 492-7801

Atomic Energy Levels Data Center

Dr. W. C. Martin

Center for Radiation Research

Physics Bldg. - Room A167

National Bureau of Standards

Washington, D.C. 20234

Telephone: (301) 921-2011

Atomic Transition Probabilities Data Center

Dr. W. L. Wiese

Center for Radiation Research

Physics Bldg. - Room A267

National Bureau of Standards

Washington, D.C. 20234

Telephone: (301) 921-2071

70
Center for Information and Numerical Data Analysis and Synthesis

(CINDAS)

Dr. C. Y. Ho

Purdue University

CINDAS

2595 Yeager Road

West Lafayette, Indiana 47906

Telephone: (317) 494-6300

Direct inquiries to: Mr. W. H. Shafer

Chemical Kinetics Information Center

Dr. R. F. Hampson, Jr.

Center for Thermodynamics and Molecular Science

Chemistry Bldg. - Room A166

National Bureau of Standards

Washington, D.C. 20234

Telephone: (301) 921-2565

Chemical Thermodynamics Data Center

Dr. David Garvin

Center for Thermodynamics and Molecular Science

Chemistry Bldg. - Room A152

National Bureau of Standards

Washington, D.C. 20234

Telephone: (301) 921-2773

Crystal Data Center

Dr. A. D. Mighell

Center for Materials Science

Materials Bldg. - Room A221

National Bureau of Standards

Washington, D.C. 20234

Telephone: (301) 921-2950

Diffusion in Metals Data Center

Dr. John R. Manning

Center for Materials Science

Materials Bldg. - Room A153

National Bureau of Standards

Washington, D.C. 20234

Telephone: (301) 921-3354

71
Fluid Mixtures Data Center

Mr. N. A. Olien

Center for Chemical Engineering

National Bureau of Standards

Boulder, Colorado 80303

Telephone: (303) 497-3257

Fundamental Constants Data Center

Dr. Barry N. Taylor

Center for Absolute Physical Quantities

Metrology Bldg. - Room B258

National Bureau of Standards

Washington, D.C. 20234

Telephone: (301) 921-2701

*Fundamental Particle Data Center

Dr. Robert Kelly

Lawrence Berkeley Laboratory

University of California

Berkeley, California 94720

Telephone: (415) 486-5885

*High Pressure Data Center

Dr. Leo Merrill

P.0. Box 7246

University Station

Provo, Utah 84602

Telephone: (801) 378-4442

Ion Energetics Data Center

Dr. Sharon Lias

Center for Thermodynamics and Molecular Science

Chemistry Bldg. - Room A139

National Bureau of Standards

Washington, D.C. 20234

Telephone: (301) 921-2439

*Isotopes Project

Dr. Jam's Dairiki

Lawrence Berkeley Laboratory

University of California

Berkeley, California 94720

Telephone: (415) 486-6152

72
JANAF Thermochemical Tables

Dr. Malcolm W. Chase

Dow Chemical Company

1707 Building

Thermal Research Laboratory

Midland, Michigan 48640

Telephone: (517) 636-4160

Molecular Spectra Data Center

Dr. F. J. Lovas

Center for Thermodynamics and Molecular Science

Physics Bldg. - Room B268

National Bureau of Standards

Washington, D.C. 20234

Telephone: (301) 921-2023

Molten Salts Data Center

Dr. G. J. Janz

Rensselaer Polytechnic Institute

Department of Chemistry

Troy, New York 12181

Telephone: (518) 270-6344

National Center for Thermodynamic Data of Minerals

Dr. John L. Haas, Jr.

U.S. Geological Survey

U.S. Department of the Interior

959 National Center

Res ton, Virginia 22092

Telephone: (703) 860-6911

Phase Diagrams for Ceramists Data Center

Dr. Lawrence P. Cook

Center for Materials Science

Materials Bldg. - Room A227

National Bureau of Standards

Washington, D.C. 20234

Telephone: (301) 921-2844

Photon and Charged-Particle Data Center

Dr. Martin J. Berger

Center for Radiation Research

Radiation Physics Bldg. - Room C313

National Bureau of Standards

Washington, D.C. 20234

Telephone: (301) 921-2685

73
Radiation Chemistry Data Center

Dr. Alberta B. Ross

University of Notre Dame

Radiation Laboratory

Notre Dame, Indiana 46556

Telephone: (219) 239-6527

FTS 333-8220

Thermodynamics Research Center

Dr. Kenneth R. Hall

Thermodynamics Research Center

Texas A & M University

College Station, Texas 77843

Telephone: (713) 845-4971

Thermodynamic Research Laboratory

Dr. Buford Smith

Department of Chemical Engineering

Washington University

St. Louis, Missouri 63130

Telephone: (314) 889-6011

*The Office of Standard Reference Data is not involved at the present

time in the administration or funding of these data centers but

assists in making their outputs and services known to the scientific

community.

74
U.S.

DEPARTMENT

OF

COMMERCE

Nationa!

Bureau

of

Standards

75
Appendix K

76
NBS-114A [rev, 2.1BO)

3. Publication Data

February 1983

U.S. DEPT. OF COMM.

BIBLIOGRAPHIC DATA

SHEET (See Instructions)

1. PUBLICATION OR

REPORT NO.

NBSIR 83-2661

2. Performing Organ. Report No.

4. TITLE AND SUBTITLE

Technical Activities 1982

Office of Standard Reference Data

5. AUTHOR(S)

Sherman Fivoziihsky

6. PERFORMING ORGANIZATION (If Joint or other than NBS, see Instructions)

national bureau of standards

DEPARTMENT OF COMMERCE

WASHINGTON, D.C. 20234

7. Contract/Grant No.

I. Type of Report & Period Covered

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

10. SUPPLEMENTARY NOTES

QI1 Document describes a computer program; SF-185, FIPS Software Summary, is attached.

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

bibliography or literature survey, mention it here) The Office of Standard Reference Data is one of four program offices in the

National Measurement Laboratory, National Bureau of Standards. The Standard

Reference Data Program develops and disseminates data bases of critically

evaluated physical/chemical properties of substances. These data bases are available through NBS and private publications, on magnetic tape, and from

on-line retrieval systems.

The Office of Standard Reference Data is responsible for management and

coordination of the program. Work is carried out through a decentralized

network of data centers and projects referred to as the National Standard

Reference Data System (NSRDS). This volume summarizes the activities of

the program for the year 1982.

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

data compilation; energy and environmental data, evaluated data; materials data;

standard reference data; technical activities 1982; thermochemical and

13 . availability thermophysical data.

[XU Uni i mi ted

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14. NO. OF

PRINTED PAGES

80

15. Price

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