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PUBLICATIONS

NBSIR 81-2442

Technical Activities 1981

Office of Standard Reference Data

U S. DEPARTMENT OF COMMERCE

National Bureau of Standards

National Measurement Laboratory

Washington, DC 20234

December 1981

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U S. DEPARTMENT OF COMMERCE

National Bureau of Standards

National Measurement Laboratory

Washington, DC 20234

December 1 981

U S. DEPARTMENT OF COMMERCE, Malcolm Baldrige, Secretary

NATIONAL BUREAU OF STANDARDS, Ernest Ambler, Director

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ABSTRACT

The Office of Standard Reference Data is one of six 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 1981.

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

data; materials data; standard reference data; technical

activities 1981; thermochemical and thermophysical data

TABLE OF CONTENTS

Introduction 1 Program Structure

Energy and Environmental Data 5 Industrial Process Data 9

Materials Properties Data 14

Automation ..... 19

Data Center and Project Reports 23

Data Centers 24

Projects 36

Publications in 1981 48

Publications Scheduled for 1982 53

APPENDICES

A. List of Acronyms and Abbreviations 57

B. OSRD Organization Chart 59

C. Staff of OSRD 60

D. Papers Published by OSRD Staff 63

E. Invited Talks and Presentations by OSRD Staff 64

F. Technical and Professional Committee

Participation and Leadership 66

G. NBS Seminars Sponsored by OSRD 69

H. Standard Reference Data Act (PL 90-396) 70

I. NSRDS Data Centers 72

J. NBS Organization Chart ..... 77

K. NML Organization Chart 78

INTRODUCTION

The Office of Standard Reference Data is responsible for program

management and coordination of the National Standard Reference Data

System (NSRDS). 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 con- centrate 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 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 an 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 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

publ ishers

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 25 data centers and approximately 35 short-term projects located in

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

Each of these projects undertakes the collection and evaluation of the

available data on a specified set of properties and substances. The projects 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

i nterest

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) attempts to select the 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 inquries 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 1981

Series Pages Published Titles Published

JPCRD , Vol . 10

NSRDS-NBS Series

Data Compilations in

other NBS series

Data Compilations from

other publishers

Bibliographies and

Indexes in NBS series

Bibliographies and

Indexes from other pubs.

Total

1911 22

1061 3

1535 10

1255 5

372 2

1408 _3

7542 45

3
Subscribers to JPCRD

Month/Year Number

9/1977 1156

9/1978 1205

9/1979 1237

9/1980 1234

9/1981 1265

Inquiries Received in OSRD

(Does not include inquiries received by data centers.)

Year Number

1977 530

1978 730

1979 882

1980 787

1981 * 765

Sales of JPCRD Offprints and Supplements

Year Offprints Supplements

1977 4078 567 **

1978 5577 184

1979 5981 137

1980 5079 111

1981 * 4453 77

* Projected to end of year.

** New supplement issued in 1977.

4
ENERGY AND ENVIRONMENTAL DATA

L. H. Gevantman, Program Manager

The scope and objectives of this program within the Office of Standard

Reference Data (OSRD) 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 go to 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.

Program effort is directed toward the compilation, evaluation, and

dissemination of physical property data on materials which produce, conserve,

and store energy. The program's impact on the national scene covers a wide

spectrum and includes 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 such as fusion energy.

Similarly, the provision of physical property data on environmental

pollutant behavior makes an important contribution toward improving air and

water quality. Again, the impact is felt nationally because these data

support industry's efforts to meet clean air and water regulations as well

as improve health and safety in chemical manufacturing activities. Moreover,

they contribute to governmental (federal, state, and local) attempts both to

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 eleven data centers supported partially or totally by the

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

projects to enlarge the scope of the program.

The activities within the program over the past year have been many.

The series on physical properties data for energy conservation has produced

two more volumes which should see publication in 1982. Another manuscript,

completing the series, is now being written. High temperature data related

to combustion kinetics have also been published, and fifteen data sheets

related to jet and rocket propulsion kinetics have been completed.

In support of fusion energy, programmatic progress continues in the

issuance of atomic energy level data on the transition metals, and data on atomic transition probabilities for this same series are nearing manuscript

stage for publication in 1982. Two data centers have been merged to form

the Photon and Charged Particle Data Center within the NBS Center for Radiation Research. A budget initiative, which would have enlarged the scope

of this newly-formed data center, was prepared in collaboration with the

Center for Radiation Research, but has so far been unsuccessful.

5
The OSRD under the sponsorship of the Office of Nuclear Waste Isolation ( ONWI ) -Battel 1 e has joined with the U.S. Geological Survey's National

Center for Thermodynamic Data of Minerals and Purdue University’s Center

for Information and Numerical Data Analysis and Synthesis (CINDAS) to produce evaluated physical properties data on the geological materials identified

as prime candidates in which to bury high-level nuclear wastes. Two publications have been issued.

Continued interaction with the Joint Committee on Atomic and Molecular

Physical Data (JCAMP) has resulted in a new method for codifying infrared

spectra. Furthermore, cooperation with the National Institutes of Health

(NIH) and the Environmental Protection Agency (EPA) has initiated a study

which should lead to the establishment of an on-line evaluated infrared data

file on the Chemical Information System (CIS). The initial tests for producing acceptable spectra in digitized form are now in progress. The plan calls

for close cooperation with the Coblentz Society which will monitor the quality

of the spectra.

Emphasis on solubility data has resulted from the close relationship

enjoyed between members of the International Union of Pure and Applied Chemistry (IUPAC) Commission V.8 and OSRD. A new data center on solubility data

has recently been established at Emory University under the direction of

Professor H. L. Clever.

Considerable progress has been achieved in the issuance of data related

to solution-phase photochemical kinetics since enlarging the scope of the

Radiation Chemistry Data Center (RCDC). In addition, an update of the data

sheets on gas phase reactions in the atmosphere has been completed and will

be published in 1982.

While the present direction of the program is considered satisfactory

,

changes or additions will be sought consonant with the needs expressed by

industry and government. Thus, the budget initiative on the interaction of

radiation with matter will again be submitted for implementation. Redirection

of the Chemical Kinetics Data Center to emphasize solution kinetics more heavily is under consideration. Physical property data for a new geological

material, namely basalt, will be evaluated and published. The high temperature kinetic data sheets will be extended to hydrocarbon-radical reactions.

The Ion Energetics Data Center will begin the evaluation of heats of formation

of ions with a subsequent look at ion-kinetics data evaluation. Further involvement in the growth of on-line evaluated data files will necessitate

important concerns for the quality of data entering such files. Considerable

interaction is anticipated among the OSRD, NIH, EPA, and other groups who

are concerned with this problem.

6
PUBLICATIONS IN 1981: Energy Levels of Sodium, Na I through Na XI , W. C. Martin and Romuald Zalabas, JPCRD Vol . 10,

No. 1, pp. 153-196.

Energy Levels of Nickel, Ni I through Ni XXVIII , Charles Corliss and Jack Sugar, JPCRD Vol. 10,

No. 1, pp. 197-289.

Atomic Transition Probabilities for Iron, Cobalt , and Nickel (A Critical Data Compilation of Allowed

Lines , J. R. Fuhr, G. A. Martin, W. L. Wiese, and

S. M. Younger, JPCRD Vol. 10, No. 2, pp. 305-565.

A Critical Review of Henry's Law Constants for

Chemicals of Environmental Interest , Donald Mackay

and Wan Ying Shiu, JPCRD Vol. 10, No. 4.

Rate Constants for the Decay and Reactions of the

Lowest Electronically Excited Singlet State of

Molecular Oxygen in Solution , Francis Wilkinson

and James Brummer, JPCRD Vol. 10, No. 4.

Tables of N?0 Absorption Lines for the Calibration

of Tunabl e~Infrared Lasers from 522 cm~1 to 657 cm

~^ and from 1115 cnH to 1340 cm"l , W. B. Olson,

A. G. Maki, W. J. Lafferty, JPCRD Vol. 10, No. 4.

Energy Levels of Cobalt, Co I through Co XXVII , Jack Sugar and Charles Corliss, JPCRD Vol. 10,

No. 4.

Evaluated Kinetic Data for High Temperature Reactions Volume 4 Homogeneous Gas Phase Reactions

of Halogen- and Cyanide-Containing Species , D. L. Baulch, J. Duxbury, S. J. Grant, D. C. Montague,

JPCRD Vol. 10, Supplement No. 1.

Microwave Spectra of Molecules of Astrophysical

Interest. XX. Methane , I. Ozier, M. C. L. Gerry,

and A. G. Robiette, JPCRD Vol. 10, No. 4.

Physical Properties Data Compilations Relevant to

Energy Storage. IV. Molten Salts: Data on Addi - tional Single and Multi-Component Salt Systems , G. J. Janz and R. P. T. Tomkins, NSRDS-NBS 61,

Part IV.

7
Physical Properties Data Compilations Relevant

to Energy Storage. V. Mechanical Properties

Data on Alloys for Use in Flywheels , H. M.

Ledbetter, NSRDS-NBS 61, Part V,

Optical Spectra of Nonmetallic Inorganic Transient Species in Aqueous Solution, Gordon L. Huq,

NSRDS-NBS 69.

Data Index for Energy Transfer Collisions of

Atoms and Molecules - 1970-1979 , J. W. Gallagher,

Janet Van Blerkom, E. C. Beaty, J. R. Rumble, Jr.,

NBS Spec. Pub. 593.

Physical Properties Data for Rock Salt , L. H. Gevantman, Editor, NBS Monograph 167.

Feasibility Study: Compilat i on and Evaluation of

Properties Data for Basalt, Granite, Tuff, and

Shale , L. H. Gevantman, NBSIR 81-2217.

Biweekly List of Papers on Radiation Chemistry

and Photochemistry, Annual Cumulation with Keyword

and Author Indexes , Vol . 13, 1980, Radiation

Chemistry Data Center.

Biweekly List of Papers on Radiation Chemistry

and Photochemistry , Vol. 14, 1981, Radiation

Chemistry Data Center.

8
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. Rapidly changing

energy and feedstock costs and mandated safety and pollution control re- quirements have led to the introduction of many new processes and the

redesign or improvement of many old 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 reference

data in these areas.

It is obvious that the activities in the programs on Energy and Environmental Data and Materials Properties will 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 consider

all chemical reactions at one standard temperature and pressure and to use auxiliary calculations to describe the changes in the reactants and products

on 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, with additional work on organic substances provided

by the Thermodynamics Research Center at Texas A & M and on some specific substances provided by the'JANAF group at Dow Chemical. The magnitude of this

task can be appreciated from the fact that the NBS Tech Note 270 series, an output from the Chemical Thermodynamics Data Center, contains 26,000 property

yalues involving 14,300 substances. The Aqueous Electrolyte Data Center works

9
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.

At the present time all groups around the world providing data to describe

chemical reactions work independently. Given the size of the task, the potential advantages of cooperation are great. However, in addition to the managerial problems that are common to all widespread, decentralized, cooperative

ventures, there are severe technical problems to be solved, some involving

magnitude (the Tech Note 270 series covers 60,000 references), and some thermodynamic in nature. Use of computers appears to offer methods for solving these

technical problems, and much effort has been given to developing appropriate

automated techniques. The further task of designing an international system

is being worked on in cooperation with the CODATA Task Group on Internationalization and Systematization of Thermodynamic Tables. Additional effort is

involved in preparing to provide chemical thermodynamic data on the Chemical

Information System.

The largest portion of the thermophysical properties area is devoted to

preparing critically evaluated data on the thermodynamic properties of pure

substances 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. In addition, the Polar Fluids Data Project at NBS is beginning to

transfer its focus to mixtures. All three projects are concerned with pure

fl uids as wel 1

Two major projects on pure fluids are reaching completion. The Polar

Fluids Data Project has prepared a formulation for the Helmholtz energy of

water which provides representations for the density and other thermodynamic

properties from the solid/fluid line to 1000°C and from 0 to IGPa. The

representations are remarkably accurate, almost invariably within the estimated accuracy of the best data available. This formulation is being con- sidered by the International Association for the Properties of Steam (IAPS)

as a replacement for its IFC 1968 Formulation for Scientific and General Use.

The Fluid Mixtures Data Center is preparing a monograph which contains formulations for the thermodynamic and transport properties of a number of industrial fluids. These formulations cover a wide range of temperature and

pressure and are sufficiently similar that using them on a computer should be

greatly simplified.

The transport properties of solids and fluids are being evaluated by the

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

10
The Design Institute for Physical Properties Data (DIPPR) of the

AIChE is a cooperative industrial program which sponsors a number of projects

to produce reference data. The OSRD program on Industrial Process Data

cooperates closely with DIPPR. It sponsors DIPPR projects and also acts

to carry out projects for DIPPR. The program is also coordinated with that

of the IUPAC Thermodynamic Tables Project.

The future should see the continuation of the major effort to automate

the procedures in the thermochemical area. This is necessary if a system of

international cooperation in evaluation is to be put in place. The major

components of an international system have been established, but much work

remains before a working international system is operational. The Chemical

Thermodynamics Data Center and the JANAF Project would be major components

in such a system.

In the thermophysical area increased effort is to be expected in the

field of mixtures. At the present time there are serious technical problems

to be solved, in addition to a substantial body of experimental data to be

treated

In both areas increasing attention to data prediction can be anticipated.

PUBLICATIONS IN 1981; Evaluated Activity and Osmotic Coefficients for

Aqueous Solutions; Bi-Univalent Compounds of

Zinc, Cadmium, and Ethylene Bis (Trimethyl - ammonium) Chloride and Iodide, Robert N. Gol dberg

,

JPCRD Vol . 10, No. 1, pp. 1-55.

Tables of the Dynamic and Kinematic Viscosity of

Aqueous KC1 Solutions in the Temperature Range

25-150 °C and the Pressure Range 0.1-35 MPa , Joseph Kestin, H. Ezzat Khalifa, and Robert J.

Correia, JPCRD Vol. 10, No. 1, pp. 57-70.

Tables of the Dynamic and Kinematic Viscosity of

Aqueous NaCl Solutions in the Temperature Range

20-150 °C and the Pressure Range 0.1-35 MPa , Joseph Kestin, H. Ezzat Khalifa, and Robert J. Correia, JPCRD Vol. 10, No. 1, pp. 71-87.

Heat Capacity and Other Thermodynamic Properties

of Linear Macromolecules. I. Selenium, Umesh

Gaur, Hua-Cheng Shu, Aspy Mehta, and Bernhard

Wunderlich, JPCRD Vol. 10, No. 1, pp. 89-117.

Heat Capacity and Other Thermodynamic Properties

of Linear Macromolecules. II. Polyethylene , Umesh Gaur and Bernhard Wunderlich, JPCRD Vol. 10,

No. 1 , pp. 119-152.

11
Ion Product of Water Substance, 0-1000 °C , 1-10,000 Bars, New International Formulation and

Its Background, William L. Marshall and E. U. Franck, JPCRD Vol . 10, No. 2, pp. 295-304.

Thermodynamic Tabulations for Selected Phases in

the Systems CaO-AI ^o-SiOo-HoO at 101 .325 kPa

(1 atm) between~?73Tl 5 and^ToOP K , John L. Haas, Jr.,

Gilpin R. Robinson, Jr., and Bruce S. Hemingway,

JPCRD Vol. 10, No. 3, pp. 575-699.

Evaluated Activity and Osmotic Coefficients for

Aqueous Solutions: Thirty-Six Uni-Bivalent

El ectrolytes , Robert N. Goldberg, JPCRD Vol. 10,

No. 3, pp. 671-765.

Activity and Osmotic Coefficients of Aqueous

Alkali Metal Nitrites , Bert R. Staples, JPCRD

Vol. 10, No. 3, pp. 767-778.

Activity and Osmotic Coefficients of Aqueous

Sulfuric Acid at 298.15 K, Bert R. Staples,

JPCRD Vol. 10, No. 3, pp. 779-798.

Heat Capacity and Other Derived Thermodynamic

Properties of Linear Macromolecules. Ill, Polyoxides , Umesh Gaur and Bernhard Wunderlich,

JPCRD Vol . 10, No. 4.

Heat Capacity and Other Thermodynamic Properties

of Linear Macromolecules. IV. Polypropylene , Umesh Gaur and Bernhard Wunderlich, JPCRD Vol. 10,

No. 4.

The Critical Region Equation of State of Ethylene

and the Effect of Small Impurities , J. R. Hastings,

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

J. Chem. Thermodynamics 1_2 , 1009 (1980).

Selected Values of Chemical Thermodynamic Properties, Compounds of Uranium, Protactinium, Thorium , Actinium, and the Alkali Metals , D. D. Wagman,

W. H. Evans, V. B. Parker, R. H. Schumm, and

R. L. Nuttall, NBS Technical Note 270-8.

An Equation of State for Fluid Ethylene , R. D. McCarty and R. T. Jacobsen, NBS Technical Note

1045.

12
Thermodynamic Properties of Miscellaneous Materials , Eugene S. Domalski, William H. Evans, and Thomas L. Jobe, Jr., NBSIR 78-1479.

Tables of Experimental Rate Constants for Chemical

Reactions Occurring in Combustion (1971-1977 )

,

Francis Westley, NBSIR 81-2254.

Chemical Thermodynamic Data Banks , David Garvin,

Vivian B. Parker, and Donald D. Wagman, NBSIR 81-

2341.

A Report on Thermodynamic Data for Desulfurization

Processes , V. B. Parker, B. R. Staples, T. L. Jobe, Jr., and D. Neumann, NBSIR 81-2345.

Bulletin of Chemical Thermodynamics , Vol . 24,

1981, IUPAC Commission on Thermodynamics and

Thermochemistry, Robert D. Freeman, Editor.

13
MATERIALS PROPERTIES DATA

J. R, Rumble, Jr., 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 three areas--

phase stability information, crystallographic data, and diffusion 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 metallic/nonmetal lie 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 U.S. 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. Ten titanium systems

have been evaluated thus far. In addition to its own merit, the resulting

report has been widely circulated to other evaluators as a standard both for

quality and format.

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.

14
The Bulletin of Alloy Phase Diagrams , now in its second year of publication, has quickly become a major source of evaluated phase information.

Full technical responsibility 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, the rare earths, and silver. Evaluations of some of these systems have been already published in the Bulletin . 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 fourth volume in the Phase

Diagrams for Ceramists Series was completed recently.

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 diagrams 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.

OSRD has been working closely with the PDFC Center to develop a bibliographic database for both their effort 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.

15
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. QSRD-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 most significant of these has been the release of the NBS

Crystal Data Identification File by the NBS Crystal Data Center, This

file is being installed as part of the NIH/EPA Chemical Information

System (CIS) and will be available for on-line computer use by the beginning of next year. The file contains crystal lochemi cal information

on over 60,000 materials and will be of great use both as an analytical

tool and as a means of determining what crystallographic work exists

for a given species. In addition, OSRD is marketing the data file to

national crystallographic data centers, industrial users, and instrument

manufacturers.

The second major accomplishment has been the release of crystallographic data evaluation software, called NBS*AIDS80. This program, done

jointly with the Joint Committee on Powder Diffraction Standards, has

two functions. The first is to analyze published, or soon-to-be-published,

data for consistency and accuracy. It is hoped that research scientists

and journal editors will find and correct errors before publication, thus

improving the quality of published data. The second use is as a tool to

create and manipulate large data files in a standard format. The NBS

data center is now using these programs to create a master file of

crystallographic data.

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

other worldwide crystal lographic 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.

Two other international collaborations were in operation last year.

The National Research Council of Canada (Division of Chemistry) continued to provide crystal lographic data on metallics and intermetallic substances to the NBS center. 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.

16
Finally, a major effort was started last year to reduce the backlog of literature to be reviewed for inclusion in the data file.

Unfortunately, the NBS personnel reduction has affected the Crystal

Data Center with respect to the data processing and data entry activities.

OSRD and the center are aggressively exploring alternatives for con- tinuing to reduce the backlog.

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 this past year has completed one major project and has started

another.

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 will be published next year as Volume 8

of their series on the metallurgy of copper.

In addition, the Data Center has started 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. Using a special OSRD contribution, the Center has contracted

with BR5, Inc. to provide on-line bibliographic services for the Center's

vast collection of diffusion literature. The file designs have been

completed, and the data entry is proceeding. It is hoped in the next

year that the first annotated bibliography will be produced. Diffusion

research, as pointed out above, is growing in importance and is becoming

highly competitive. The access to previous diffusion work provided by

these annotated bibliographies will be of great value in helping U.S.

industry to maintain its competitive position.

17
PUBLICATIONS IN 1981: The Bulletin of Alloy Phase Diagrams, Volume 2 , L. H. Bennett, Editor, American Society for

Metals.

Phase Diagrams for Ceramists, Volume IV , Robert S.

Roth, Taki Negas, and Lawrence Cook, Editors,

American Ceramics Society.

Registration- Identification of Crystalline Materials Based on Lattice and Emp i rical Formula , J. D. Rodgers and A. D. Mighell, J, Chem. Info.

Comp. Sci. 21_, 42 (1981 ).

NBS*AIDS80; A FORTRAN Program for Crystallographic Data Evaluation , A. D. Mighell, C. R. Hubbard, and J. K. Stalick, NBS Technical Note

1141 (1981).

18
AUTOMATION

J. R. Rumble, Jr., 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. 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

data bases for on-line dissemination.

The past year has been highlighted by several important developments.

First, OSRD has formulated plans for creating several important data

bases for on-line dissemination. A key factor in the planning process

was an extensive survey of the present state of data center automation,

which included a two-day workshop involving representatives from all

OSRD data centers. Second, substantial progress was made in actually

building some of these bases. One, the NBS Crystal Identification Data

File, will shortly be available via an on-line network. Much of this

progress was supported by special funds provided by the NBS Director's

Reserve. Third, OSRD has played a significant part in developing specifications for the new NBS computing facility, especially with respect

to the diversified needs of the data centers.

Planning

This year OSRD made an extensive survey of the state of automation

in each of its data centers. This has resulted in a clear overall picture of the capabilities and resources of each center.

An important part of this survey was a two-day workshop held in

May. The workshop provided opportunity for data centers to learn about

automation activities at other centers. Presentations were made on on-line systems presently available and other developments related to

data center automation. About 70 persons attended.

As a result of the survey, OSRD has identified seven generic areas (Table I) which appear most appropriate for developing numerical data

bases. Most of these data bases would involve two or more data centers

and, in many cases, outside groups. At present, a detailed study is being

done of the resources and time required for creation of data bases in

each of these areas. Substantial progress has already been made on some.

In addition to building data bases, OSRD has been involved with on- line dissemination systems. Dr. David Lide has been head of the steering

committee of the NIH/EPA Chemical Information System and has worked

closely with all involved agencies to increase the effectiveness of that

19
system. OSRD has held discussions and meetings with many other groups

interested in on-line systems. It is clear that this is a rapidly

evolving area and that many changes will be taking place in the next

few years.

TABLE I

Proposed OSRD Numerical Data Bases

Crystal Data

Chemical Thermodynamics

Phase Diagrams

Atomic Spectra

Kinetics of Chemical Reactions

Properties of Fluid Mixtures

Collision Cross-Sections

Progress

Substantial progress on individual automation projects was achieved

during the past year, much of it made possible by a special grant from

the NBS Director's Reserve Fund. Six projects resulted directly from

this support ranging from logical data base design (Atomic Spectra) to

completion of an on-line data base (Crystal Data). These and other

automation projects supported by OSRD have been summarized in Table II.

More complete descriptions are given in the individual program area narratives.

Progress has also been made in increasing the awareness in data

centers of the need for automation to respond to user demands and of

OSRD's willingness to help the centers meet such demands.

NBS Computing Facility

OSRD, and especially the publication group headed by Betti joyce

Mol i no, has worked closely with the Scientific Computing Division of

NBS to upgrade its computer facilities. OSRD's special needs with

respect to data base management, large data files, and publications

have become an integral part of the NBS plan. This interaction has

ensured that the individual data centers will have access to the needed

computer resources as the automation effort grows.

The Future

In spite of budgetary uncertainties, OSRD has an optimistic view

of the automation effort. The size of the task is certainly large, but

with careful planning and cooperation of other organizations interested

in creating on-line data bases, we feel confident we will succeed.

20
TABLE II

Some Major OSRD Automation Projects in 1981

Data Center Project Special Funds

Atomic Transition

Probabilities

Atomic Energy Levels

Data base logical design

for Atomic Spectra Dir. Res.

Crystal Data Completion of on-line

NBS Crystal Identification

Data File

Dir. Res.

ADP

Diffusion in Metals Bibliographic data base on BRS private file system

Dir. Res.

ADP

Chemical Thermodynamics

Master Bibliography on Thermodynamics

Data Abstracts

Properties on compounds

at 298 K

Reaction Catalog

Dir. Res.

ADP

Fluid Properties Thermodynamics and transport

properties of fluid mixtures

ADP

Alloy Phase Diagrams Computer Graphics for

phase diagrams

Dir. Res.

ADP

Thermal Physics Properties of steam

and H

2

S

ADP

JILA Electron collision data ADP

21
22
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.

23
DATA CENTERS

ALLOY PHASE DIAGRAM DATA CENTER

Robert Mehrabian, 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. It 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 second year, and 10 titanium binary systems have

been evaluated. During this evaluation effort, thermodynamic optimization

programs have been enhanced and interfaced with the graphics software.

Work will begin next year on designing and creating a data base of

phase information and ancillary data. This will be 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.

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. At the present time, the

Center is completing evaluation of data on activity and osmotic co- efficients of aqueous electrolyte solutions at 25 °C. The Center also

carries out projects for other agencies.

The Aqueous Electrolyte Data Center plans to spend an increasing

amount of effort on properties of solutions as a function of temperature.

24
ATOMIC COLLISION CROSS SECTION DATA CENTER

Jean W. Gallagher, Acting 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 electron-coil isional

excitation and ionization, heavy particle energy transfer, photoionization, photodetachment, and photofragmentation.

Recently the Center has undergone changes which are aimed at defining

the scope of the Center so as to be consonant with the most important

user needs. As a result, a panel of advisors has identified and recom- mended a number of data projects involving swarm data in electronegative

gases, elastic scattering cross sections for atoms, and the analysis of

secondary electron spectra of atoms and molecules. A data index for

energy transfer collisions of atoms and molecules was published. A start

has been made on establishing an automated numerical data base.

The future thrust of the Center's program will be to complete the

efforts initiated and described above. In addition, new projects involving visiting experts to the Center will be sought. Continued effort will

be given to the establishment of an automated data file.

ATOMIC ENERGY LEVELS DATA CENTER

W. C. Martin, Director

Center for Radiation Research, NBS

The Center compiles, evaluates, and disseminates data on energy

levels of atoms and atomic ions.

The past effort has been devoted to new compilations of data on iron, cobalt, and silicon. The ultimate goal is to assemble all of the

data on the iron group elements into a single volume. Some effort has

also been expended toward further automating the data processing within

the Center. The next period will be devoted to completing the work

detailed above. This work will be done in close cooperation with the

Atomic Transition Probabilities Data Center.

25
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.

Considerable effort has been given to updating and revising the data

on the transition metals scandium through nickel. As part of the effort,

automation techniques have been introduced not only as a means of producing a computer-typeset manuscript but also as a means of establishing

an automated data file and retrieval system within the data center. In the coming year the work on the iron group should be completed. Work on updating the data on the light elements will begin. Further effort will

be given to data automation.

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 has been published on the thermal conductivity of a num- ber of alloys. A companion volume on the electrical resistivities of the same alloys and the elements which compose them is in preparation, as is a report on the thermoelectric power of the same metals and alloys.

Work on the electrical resistivity of selected additional metals is

expected to be completed in the future, and some work on metal lurgi cal ly

important melts is being considered.

26
CHEMICAL KINETICS DATA CENTER

R. F. Hampson, Director

Center for Chemical Physics, NBS

The Center provides for the compilation, evaluation, and dissemination of chemical kinetic parametric data in support of industrial productivity and environmental integrity. It also develops and improves models

or algorithms for the extension and prediction of kinetic parameters.

A number of items are in varying stages of completion. A series of

tables on rate constants for chemical combustion reactions has been prepared and will be published during the next year. A table of rate data

for reactions of sulfur compounds is being reviewed for publication. An

update of data sheets by the CODATA Task Group on Chemical Kinetics has

been completed and is slated for formal publication.

Plans for enlarging the scope of the data center to include solution

kinetics will be given priority in the coming year. The automation of

kinetic data and the methods for developing such a file are to be given

a high priority.

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.

The Center is organized into three parts: one maintains and updates

the Center's data and bibliographic files and provides input to the

Bulletin of Chemical Thermodynamics ; one evaluates, estimates, and predicts

data; and one develops and provides automated services for record and file

input, search and storage, data evaluation, and output.

The Center has recently completed the NBS Tech Note 270 series with

the publication of Tech Note 270-8. A combined volume containing 26,000

property values covering 14,300 substances is in preparation. A reaction

catalog is being prepared which will serve as documentation to the series

as well as input to an automated system which will supplant the previously

used manual processes. It also carries out projects for other agencies.

27
The Center, which has its own mini -computer, is in the process of

converting from a system using mechanical storage of computer-generated

records to fully automated operations. The fully automated mode of

operation will enable the Center to participate in a program under which

data centers in various countries can cooperate to produce international ly

agreed-upon tables.

CRYSTAL DATA CENTER

A. D. Mighell, Director

Center for Materials Science, NBS

The Crystal Data Center is concerned with crystal lochemi cal 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 data center has recently completed a number of projects associated

with these goals including the NBS Crystal Data Identification File with

data on about 60,000 materials and a computer program for the evaluation

of crystallographic data which has been released to the crystallographic

community, the NBS Crystal Data ID File will soon be distributed by the

on-line NIH/EPA Chemical Information System. It will be updated in the

coming year and new data obtained from the literature and from allied data

centers in England, West Germany, and Canada.

Two other important projects, lattice registration and symmetry

evaluation, have been started. Lattice registration will aid both in

helping to recognize if information on a particular compound is already in

the file and in amalgamating related entries. Symmetry evaluation will

greatly enhance the data quality.

DIFFUSION IN METALS DATA CENTER

John Manning, Director

Center for Materials Science, NBS

The Diffusion in Metals Data Canter is concerned with data on diffusion

rates and mass transport in metals and their alloys.

The Center has recently completed a second volume of .1. •-c.il> 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 will be 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.

28
The data center has also begun an intensive effort to automate. The

large data base on diffusion literature is being entered onto an on-line

system, which will be able to create, maintain, update, and retrieve the

information as needed. Specialized bibliographies on selected diffusion

topics 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.

At the present time emphasis is on developing thermodynamic formulations for ethylene and for carbon monoxide and for the properties of hydrocarbons. In addition, a monograph is being prepared which will give the

density, thermodynamic properties, and transport properties for several

fluids over a range of temperatures and pressures using one set of

equations with different sets of coefficients for each fluid. Such a format should be particularly easy to program and use on computers, and

information for use of the formulations on computers is also being prepared.

With respect to mixtures, the data for the mixture methane-nitrogen,

both of which are important components of natural gas, are being compiled

and evaluated. The resulting evaluated data base will be used to test the

suitability of various types of prediction techniques.

In the past the Center has focused exclusively on light hydrocarbons

and cryogenic fluids. It expects to expand its scope of coverage to a wider range of fluids in the future.

29
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 new "least-squares adjustment" should be completed by the end of

1981. The resulting set of recommended values should be adopted for

international use by CODATA in early 1982.

ION ENERGETICS DATA CENTER

Sharon G. Lias, Director

Center for Chemical Physics, NBS

The Center collects, evaluates, and disseminates data pertaining to

the thermochemistry of ions. This includes such parameters as ionization

potentials, appearance potentials, equilibrium constants, and--ul timately--

kinetic rate constants.

The past year has seen the culmination of an effort to collect and

compile all of the ionization and appearance-potential data which appeared

in the literature in the period 1971-1981. This collection is now being

prepared for publication. In the process, many innovations were introduced in automated-data-file handling and computer typesetting routines.

In the coming year, and in addition to the publication of the compilation referred to above, the Center will pursue the complete automation

of its data file. It will initiate the evaluation of the data compiled

in terms of ionic heats of formation.

30
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.

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.

The past year has witnessed the completion of N

2 O absorption spectra

for use in calibrating tunable laser spectrometers in regions from 522 to

657 cm

-

' and 1115 to 1350 cm"'. Additionally, microwave spectra for ethanol

and propionitrile from 1 to 300 GHz have also been compiled for publication.

Other molecules of interest, such as methane, are also being reviewed.

Plans are under way to prepare infrared calibration tables on the molecule

OCS after the data are carefully checked against a new set of highly

accurate measurements. In the microwave region, two cPmpilations of line

spectra will be produced as updates to previously published molecular

species. The data will be automated for easy retrieval.

31
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. In the past year the Center

published data applicable for energy storage systems and also issued a series of standard values of various properties for molten KNO3 and NaCl

Some attention is also being given the automation of the data assembled

into a retrievable data base.

Future efforts will be concerned with the extension of the evaluative

process to new properties of molten salts, such as diffusion. Also, computerized techniques for data handling and manuscript publication will be

pursued.

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 nuclear wastes.

32
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 4, the first

since 1975, contains 590 diagrams for metal -oxygen and metal -oxide systems

as well as oxygen-containing radicals. Volume 5 will contain 650 diagrams

of molten salts, sulfides, and oxynitride systems. Volume 4 will be

available in late 1981, and volume 5 will follow 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.

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 past year has seen a reorganization in which two data centers,

the X-ray and Ionizing Radiation Data Center and the Photonuclear Data

Center, were combined to form the present Center. In making this change,

certain new directions were undertaken in the area of charged particle

interactions. The traditional work of the two centers which were combined

will be continued as appropriate. Thus, a review on high-energy photon cross sections in elements Z = 1-100 was completed and published. Work

on mass attenuation coefficients is continuing. Some effort has been

expended in automating the photon cross section data into a retrievable file.

The next period will see a continuation of the work on photon cross sections, as well as initiation of work on the stopping powers and ranges

of protons. The Photonuclear Data Index will be updated and distributed

to its interested community. The computerization of the photon cross section data will be continued. A bibliographic file will also be con- structed for automated search and retrieval.

33
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.

Over the past year, the Center has produced several manuscripts for

publication in both the NSRDS-NBS series and the JPCRD. It has also prepared bibliographic material for inclusion, on an annual basis, in the

Journal of Radiation Physics and Chemistry . Other bibliographic activities

involve their publication in the Biweekly List of Papers on Radiation

Chemistry and Photochemistry and the Annual Cumulation of the Biweekly List.

They have also devoted time to the improvement of their automated files,

where some data are now internally available on-line.

The next period will be devoted to further improvements in their automated data files.

THERMODYNAMICS 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 Center maintains an extensive data file and contributes a major

section to the Bulletin of Chemical Thermodynamics . It is currently

involved with the preparation of chemical thermodynamic tables giving

formation properties over a range of temperatures for a set of organic,

oxygen-containing substances. Work is also proceeding on building an automated data file at Texas A & M and introducing data on organic com- pounds into the Chemical Information System (CIS). A parallel project is

carried out for the American Petroleum Institute which develops evaluated

data in hydrocarbons and other substances important in petroleum refining.

34
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 Cg - Cg and mixtures of

hydrocarbons with aliphatic alcohols.

Reports are currently being prepared for the systems benzenecyclohexane, benzene-hexane, and cyclohexane-hexane. These systems are used for calibration purposes, and there is a large amount of data, covering a range of compositions and temperatures, available for them. A report

is also being prepared covering the theoretical techniques used in evaluating the vapor-liquid equilibrium data and various problems that have been

met in the course of the analysis.

A series of reports on hydrocarbon-hydrocarbon systems and hydrocarbonaliphatic-alcohol systems is expected in the future.

35
PROJECTS (Energy and Environmental)

CRITICAL COMPILATION OF MASS SPECTRAL DATA

Martin G. Robiette

Mass Spectral Data Centre, UK

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 which 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.

CRITICAL EVALUATION OF HIGH TEMPERATURE KINETIC DATA

N. Cohen

Aerospace Corporation

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.

After spending considerable time working on the data sheet format,

progress has been made in extending the number of data sheets produced.

Over the past year, 15 data sheets were prepared. They include the more

basic combustion-oriented elementary reactions of hydrogen and oxygen.

The next period will see an examination of solid propellant systems

(Al/Q, B/0, and B/F), some OH-al kane and OH-alkene reactions, and some hydrazine reactions.

36
EVALUATION OF MECHANICAL, THERMAL, AND ELECTRICAL PROPERTY DATA OF BASALT

C. Y. Ho

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

Purdue University

Source of Support: DOE-Battelle

This project is part of a coordinated effort to produce evaluated

data on selected physical properties of basalt. Basalt is being con- sidered as a candidate for the burial of high-level nuclear wastes. This

effort will deal with mechanical properties such as static and dynamic

elastic properties, hardness, strength, and creep; thermal properties such

as thermal conductivity and thermal expansion; and electrical properties

such as electrical resistivity. The entire range of temperature and

pressure will be examined. The data will be published in proper form for

use by burial site designers.

EVALUATION OF THERMODYNAMIC AND THERMOCHEMICAL DATA FOR THE COMPONENTS

OF BASALT

John L. Haas, Jr.

National Center for Thermodynamic Data of Minerals

U.S. Geological Survey

Source of Support: DOE-Battelle

This project is part of a coordinated effort to produce evaluated

data on selected physical properties of basalt. Basalt is being considered

as a candidate for the burial of high-level nuclear wastes. Specifically,

this work will assemble and evaluate the chemical and mineralogical

properties including heat capacity, enthalpy, and entropy of basalt com- ponents; review the kinetics of chemical change within basalt and its

components; and produce equations of state for the formation and change

of these components. The evaluated data will be tested in models for predicting the chemical reactions that may occur and for the calculation of

the production or consumption of heat associated with such reactions.

These in turn will be used to determine the integrity of the medium when

in contact with the buried waste. The data will be published in convenient

form for use by burial site designers.

37
WATER SOLUBILITY AND RELATED PARAMETERS OF COAL DERIVED COMPOUNDS

Sujit Banerjee

Syracuse Research Corporation

Source of Support: DOE and NSF

Data on the water solubility of polynuclear aromatic and heteroaromatic compounds 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. A manuscript will be prepared containing the selected data.

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

IN LIQUIDS

Rubin Battino

Wright State University

Source of Support: NSF

This project involves the preparation and critical compilation 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. This project

is nearing completion, and a final manuscript containing the results will

be produced during the next year.

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

IN WATER AND AQUEOUS SALT SYSTEMS

H. Lawrence Clever

Emory University

Source of Support: NSF

A manuscript containing evaluated data on the solubility of zinc,

cadmium, and mercury salts in water and aqueous electrolyte solutions

will be written. 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.

38
COMPILATION OF SPECTROSCOPIC DATA BELOW 2000 ANGSTROMS

Raymond L. Kelly

Spectroscopic Data Center, Naval Postgraduate School

Source of Support: NSF

The project has been established to permit the completion of a compilation of atomic spectral lines with wavelengths 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 next period should see the completion of the

effort through zinc and preparation of an initial publication.

CRITICAL EVALUATION OF CHEMICAL KINETIC DATA FOR METASTABLE ELECTRONICALLY

EXCITED SPECIES

K. Schofield

ChemData Corporation

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, O2

, CN, C

2

, CH, NO, I, and No. 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.

A CRITICAL COMPILATION OF PROPERTIES DATA ON NONAQUEOUS SOLVENTS IMPORTANT

TO BATTERY DEVELOPMENT

R. P. T. Tomkins

New Jersey Institute of Technology

Source of Support: DOE

A critical compilation of data on the transport and thermodynamic

properties, kinetics, surface and structural aspects, and performance

data 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.

The evaluated data will be prepared in a form suitable for publication.

39
PROJECTS (Industrial Process)

DATA FOR FLUE-GAS SCRUBBERS

David Garvin

Chemical Thermodynamics Data Center, NBS

Source of Support: DOE

Efficient design of flue-gas scrubbers requires an extensive knowledge of the thermochemistry of the interactions of the various oxidation

products of sulfur with solutions in water of lime, calcium carbonate,

dolomite, etc., over a range of temperatures and pH values. Some of the

needed data are available in the Center's files; other data will be com- piled and evaluated or estimated.

HEATING VALUES OF HYDROCARBONS

G. Armstrong

Chemical Thermodynamics Data Center, NBS

Source of Support: GIIGNL

The heating values of C2 through C5 hydrocarbons are being evaluated

over a range of conditions to provide authoritative data for the valuation

of natural gas and liquefied natural gas on an international basis.

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.

40
PREPARATION OF POURBAIX DIAGRAMS FOR SELECTED SYSTEMS

Marcel Pourbaix

Belgian Center for Corrosion Study

Brussels, Belgium

Source of Support: DOE

A report will be 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.

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

A report will be 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.

PROPERTIES OF ALKALI METAL VAPORS

W. C. Stwalley

University of Iowa

Iowa City, Iowa

Source of Support: NSF

A report will be prepared on the dissociation energies, potential

energy curves, and other molecular constants of alkali metal molecules,

and thermodynamic properties of alkali metal vapors. These data are necessary in the design and construction of lasers.

41
PROPERTIES OF POLAR FLUIDS

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

Center for Chemical Engineering, NBS

Source of Support: NBS

This project has been focused on pure fluids in the past. It is

currently finishing a major effort on water and steam. This effort has

involved substantial improvements in the techniques of developing formulations to provide the density and thermodynamic properties of a fluid

over a wide range of temperature and pressure. The formulation developed

has been extensively documented in terms of its fit tc experimental data

in accordance with the requirements of the International Association for

the Properties of Steam (IAPS) and is being considered by that organization

as a possible replacement for its IFC 1968 Formulation for Scientific and

General Use. The project has also developed a scaling-law formulation

for steam in the critical region and is working on the joining of the

analytic and scaling formulations to provide a single formulation. Work

is also proceeding on developing a formulation for the thermodynamic

properties of H

2 S. The project is currently moving into the study of mixtures containing a polar component.

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.

THERMODYNAMIC PROPERTIES OF HYDROCARBONS

Neil Olien

Fluid Mixtures Data Center

Source of Support: GRI

This project will provide reference data on the thermodynamic properties of propane, butane, and isobutane over a range of temperatures and

pressures

42
TRANSPORT PROPERTIES OF HYDROCARBONS

Neil Olien

Fluid Mixtures Data Center

Source of Support: DOE

Evaluated transport property data prepared by the American Petroleum

Institute (API) are being refitted to allow inclusion in TRAPP, a computerized system which provides the user with transport property data for a number of simple fluids.

THERMODYNAMIC PROPERTIES OF ISOBUTANE

J. M. H. Levelt Sengers

Polar Fluids Project

Source of Support: DOE

This project will provide a formulation for the properties of isobutane which will cover the needs of engineers using isobutane as a working fluid in extracting energy from geothermal sources. (The range of

coverage differs from that of the 6RI project.)

THERMODYNAMIC PROPERTIES OF AIR AND ITS COMPONENTS

R. B. Stewart, R. T. Jacobsen

University of Idaho, Moscow, Idaho

Source of Support: DOE

Formulations are being prepared for air, oxygen, nitrogen, and argon.

All of these fluids are of industrial importance. The same equation will

be used for all fluids. The results for the pure fluids will be used by

the Fluid Properties Data Center. The formulations will also be used to

study the feasibility of using properties of single fluids to predict the

properties of mixtures.

THERMODYNAMIC PROPERTIES OF ETHYLENE

R. T. Jacobsen, R. B. Stewart

University of Idaho, Moscow, Idaho

Source of Support: DOE

A report will be prepared on the critical evaluation of data for

ethylene and the development of a formulation for the density and thermodynamic properties of ethylene over a wide range of temperature and pressure. The work is coordinated closely with similar work at the Fluid

Mixtures Data Center.

43
THERMODYNAMIC PROPERTIES OF KETONES

Buford D. Smith

Thermodynamics Research Laboratory

Washington University

St. Louis, Missouri

Source of Support: NSF

A comprehensive compilation and evaluation will be made on selected

thermodynamic properties of ketones. The ketones studied are components

in binary systems for which thermodynamic data exist. The properties to

be evaluated are those needed in the evaluation and prediction of mixture

data. The work will be closely coordinated with the studies of mixture

properties being carried out at the same Center.

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.

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.

44
PROJECTS (Materials Properties)

CATION-NITROGEN DISTANCE IN NITRIDES OF CRYSTALLINE COMPOUNDS

W. H. Baur

University of Illinois - Chicago Circle

Source of Support: DOE

This project will review and evaluate 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 compounds have been chosen because

of their significance in ceramic materials.

CRYSTALLOGRAPHIC DATA FOR METALS

L. D. Calvert

National Research Council

Ottawa, Ontario, Canada

Source of Support: NBS

For the past several years, this project has provided the NBS Crystal

Data Center with crystallographic structural data for metallic and intermetallic materials. This year the literature covered is that surveyed in

the 1979 Structural Reports. The data are incorporated into the NBS

Crystal Data ID File.

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 will produce recommended reference values for the re- fractive 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.

45
CRYSTALLOGRAPHIC DATA FOR ORGANIC MATERIALS

0. Kennard

Cambridge Crystallographic 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

supplied two key sets of information: (1) numerical crystallographic

data and references for organic and organo - metal 1 ic materials, and

(2) actual copies of all published crystallographic research on inorganic

material s.

During the past year, the Cambridge Centre has also provided the

information needed for the organic material section of the NBS Crystal

Data ID File, which is soon to be distributed on-line.

In the coming year, one key project will be completed and another

started. Cambridge will supply the organic entries for the NBS Master

Data File in the appropriate format, a major step forward in creating

this important file. In addition, production of the next volume of

Crystal Data will begin. This volume will contain data on over 20,000

organic materials.

OSRD BINARY PHASE DIAGRAM EVALUATION PROJECTS

Silver Alloys

John H. Perepezki

University of Wisconsin - Madison

Source of Support: NSF

Rare Earth Alloys

K. A. Gschneidner

Iowa State University

Ames, Iowa

Source of Support: DOE

Copper Alloys

D. E. Laughlin

Carnegie-Mel Ion University

Pittsburgh, Pennsylvania

Source of Support: DOE

46
Vanadium and Niobium Alloys

J. F. Smith

Ames Laboratory of DOE

Iowa State University

Ames, Iowa

Source of Support: DOE

Titanium Alloys

R. Mehrabian

National Bureau of Standards

Source of Support: ONR

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

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

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 silver projects are now in their second

year, and a substantial number of systems have been evaluated.

47
PUBLICATIONS IN 1981

Journal of Physical and Chemical Reference Data, Volume 10

Evaluated Activity and Osmotic Coefficients for Aqueous Solutions:

Bi-Univalent Compounds of Zinc, Cadmium, and Ethylene Bis (Trimethylammonium) Chloride and Iodide

Robert N. Goldberg

Tables of the Dynamic and Kinematic Viscosity of Aqueous KC1 Solutions

in the Temperature Range 25-150 °C and the Pressure Range 0.1-35 MPa

Joseph Kestin, H. Ezzat Khalifa, and Robert J. Correia

Tables of the Dynamic and Kinematic Viscosity of Aqueous NaCl Solutions

in the Temperature Range 20-150 °C and the Pressure Range 0.1-35 MPa

Joseph Kestin, H. Ezzat Khalifa, and Robert J. Correia

Heat Capacity and Other Thermodynamic Properties of Linear Macromolecules.

I. Selenium.

Umesh Gaur, Hua-Cheng Shu, Aspa Mehta, and Bernhard Wunderlich

Heat Capacity and Other Thermodynamic Properties of Linear Macromolecules.

II. Polyethylene

Umesh Gaur and Bernhard Wunderlich

Energy Levels of Sodium, Na I through Na XI William C. Martin and Romuald Zalubas

Energy Levels of Nickel, Ni I through Ni XXVIII

Charles H. Corliss and Jack Sugar

Ion Product of Water Substance, 0-1000 °C, 1-10,000 Bars. New International Formulation and Its Background

W. L. Marshall and E. U. Franck

Atomic Transition Probabilities for Iron, Cobalt, and Nickel: A Critical

Data Compilation of Allowed Lines

Jeffrey R. Fuhr, Georgia Martin, Wolfgang L. Wiese, and S. M. Younger

Thermodynamic Tabulations for Selected Phases in the System

CaO-A^Oj-Si^-^O at 101.325 kPa (1 atm) between 273.15 and 1800 K John L. Haas, Jr., Gilpin R. Robinson, Jr., and Bruce S. Hemingway

Evaluated Activity and Osmotic Coefficients for Aqueous Solutions:

Thirty-Six Uni -Bivalent Electrolytes

Robert N. Goldberg

> 48
Activity and Osmotic Coefficients of Aqueous Alkali Metal Nitrites

Bert R. Staples

Activity and Osmotic Coefficients of Aqueous Sulfuric Acid at 298.15 K

Bert R. Staples

Rate Constants for the Decay and Reactions of the Lowest Electronically

Excited Singlet State of Molecular Oxygen in Solution

Francis Wilkinson and James C. Brummer

Heat Capacity and Other Derived Thermodynamic Properties of Linear Macromolecules. III. Polyoxides

Umesh Gaur and Bernhard Wunderlich

Heat Capacity and Other Thermodynamic Properties of Linear Macromolecules.

IV. Polypropylene

Umesh Gaur and Bernhard Wunderlich

Tables of N

2O Absorption Lines for the Calibration of Tunable Infrared

Lasers from 522 cnrl to 657 cnrl and from 1115 cm~l to 1340 cm

- ' W. B. Olson, Arthur G. Maki, and Walter J. Lafferty

Microwave Spectra of Molecules of Astrophysical Interest. XX. Methane

I. Ozier, M. C. L. Gerry, and A. G. Robiette

Energy Levels of Cobalt, Co I through Co XXVII

Jack Sugar and Charles H. Corliss

A Critical Review of Henry's Law Constants for Chemicals of Environmental

Interest

Donald Mackay and Wan Ying Shiu

Evaluated Kinetic Data for High Temperature Reactions. Volume 4.

Homogeneous Gas Phase Reactions of Halogen- and Cyanide-Containing Species

D. L. Baulch, J. Duxbury, S. J. Grant, and D. C. Montague

Journal of Physical and Chemical Reference Data

Cumulative Indexes for Volumes 1 to 10

NSRDS-NBS Series

Physical Properties Data Compilations Relevant to Energy Storage. IV.

Molten Salts: Data on Additional Single and Multi -Component Salt Systems

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

NSRDS-NBS 61 - IV

49
Physical Properties Data Compilations Relevant to Energy Storage. V.

Mechanical Properties Data on Alloys for Use in Flywheels

H. M. Ledbetter

NSRDS-NBS 61 - V

Optical Spectra of Nonmetallic Inorganic Transient Species in Aqueous

Sol ution

Gordon L. Hug

NSRDS-NBS 69

Data Publications from Other Publishers

The Bulletin of Alloy Phase Diagrams, Volume 2 L. H. Bennett, Editor

American Society for Metals

The Critical Region Equation of State of Ethylene and the Effect of Small

Impurities

J. R. Hastings, J. M. H. Levelt Sengers, and F. W. Balfour

J. Chem. Thermodynamics 1_2, 1009 (1980)

Phase Diagrams for Ceramists, Volume IV

Robert S. Roth, Taki Negas, and Lawrence Cook, Editors

American Ceramics Society

Registration-Identification of Crystalline Materials Based on Lattice

and Empirical Formula

J. R. Rodgers and A. D. Mighell

J. Chem. Info. Comp. Sci . 21_, 42 (1981 )

Data Publications in Other NBS Series

Physical Properties for Rock Salt

Lewis H. Gevantman

NBS Monograph 167

Selected Values of Chemical Thermodynamic Properties: Compounds of

Uranium, Protactinium, Thorium, Actinium, and the Alkali Metals

D. D, Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, and

R. L. Nuttall

NBS Technical Note 270-8

An Equation of State for Fluid Ethylene

R. D. McCarty and R. T. Jacobsen

NBS Technical Note 1045

NBS*AIDS80: A FORTRAN Program for Crystallographic Data Evaluation

A. D. Mighell, C. R. Hubbard, and J. K. Stalick

NBS Technical Note 1141 (1981)

50
Data Index for Energy Transfer Collisions of Atoms and Molecules - 1970-1979

J. W. Gallagher, Janet Van Blerkom, E. C. Beaty, and J. R. Rumble, Jr.

NBS Special Publication 593

Thermodynamic Properties of Miscellaneous Materials

Eugene S. Domalski, William H. Evans, and Thomas L. Jobe, Jr.

NBSIR 78-1479

Tables of Experimental Rate Constants for Chemical Reactions Occurring

in Combustion (1971-1977)

Francis Westley

NBSIR 81-2254

Chemical Thermodynamic Data Banks

David Garvin, Vivian B. Parker, and Donald D. Wagman

NBSIR 81-2341

A Report on Thermodynamic Data for Desulfurization Processes

V. B. Parker, B. R. Staples, T. L. Jobe, Jr., and D. Neumann

NBSIR 81-2345

Heating Values of Natural Gas and Its Components

George Armstrong and Thomas L. Jobe, Jr.

NBSIR 81-

Bibl ioqraphies and Indexes from Other Publishers

Biweekly List of Papers on Radiation Chemistry and Photochemistry,

Annual Cumulation with Keyword and Author Indexes, Volume 13, 1980

Radiation Chemistry Data Center

Radiation Laboratory

University of Notre Dame

Natre Dame, IN 46556

Biweekly List of Papers on Radiation Chemistry and Photochemistry,

Volume 14, 1981

Radiation Chemistry Data Center

Radiation Laboratory

University of Notre Dame

Notre Dame, IN 46556

Bulletin of Chemical Thermodynamics, Volume 24, 1981

IUPAC Commission on Thermodynamics and Thermochemistry

Robert D. Freeman, Editor

51
Bibliographies and Indexes in Other NBS Series

Feasioility Study: Compilation and Evaluation of Properties Data for

Basalt, Granite, Tuff, and Shale

L. H. Gevantman

NBS I R 81-2217

Standard Reference Data Publications, 1964-1980

G. B. Sherwood

NBS Special Publication 612

52
PUBLICATIONS SCHEDULED FOR 1982

Journal of Physical and Chemical Reference Data, Volume 11

A Fundamental Equation of States for Heavy Water

P. Hill, R. D. Chris Macmillan, and V. Lee

Energy Levels of Iron, Fe I through Fe XXVI

C. Corliss and J. Sugar

Evaluated Chemical Kinetic Data Sheets for High Temperature Chemical

Reactions

N. Cohen and K. Westberg

Intensities of Microwave Absorption Lines of Carbonyl Sulphide., Tabulation of Peak Absorption Coefficients

Z. Kisiel and D. J. Mi lien

Heat Capacity and Other Thermodynamic Properties of Linear Macromolecules.

V. Polystyrene

U. Gaur and Bernhard Wunderlich

Volumetric Properties of Aqueous Sodium Chloride Solutions

P. S. Z. Rogers and K. S. Pitzer

JANAF Thermochemical Tables, 1981 Supplement

M. W. Chase et al

Heat Capacity, Entropies, and Some Phase Transition Properties of Organic

Compounds in Liquid and Solid Phases

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

Molten Salts Data: Diffusion Coefficients in Single and Multi -Component

Salt Systems

G. J. Janz and N. B. Bansal

Microwave Spectra of Molecules of Astrophysical Interest. XXI. Ethanol

(C

2 HgOH) and Propionitrile (C^Hf-CN)

°F. J. Lovas

Water Molecule Form Factors and Photon Coherent Scattering Cross Sections

L. R. M. Morin

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

53
Thermophysical Properties of Fluids: Argon, Ethylene, Parahydrogen,

Methane, Nitrogen, Nitrogen trifluoride, and Oxygen

B. A. Younglove

Selected Values of Chemical Thermodynamic Properties, 1982 Edition

D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Scbumm, I. Halow,

S. M. Bailey, K. L. Churney, and R. L. Nuttall

NSRDS-NBS Series

Ionization Potential and Appearance Potential Measurements, 1971-1981

R. D. Levin and S. G. Lias

NSRDS-NBS 70

Tables of Rate Constants for Gas Phase Chemical Reactions of Sulfur

Compounds (1971-1980)

F. Westley

NSRDS-NBS

Publications in Other NBS Series

Medical Physics Data Book

T. N. Padikal and S. P. Fivozinsky

NBS Handbook 138

Interactive FORTRAN Program to Calculate Thermophysical Properties of

Seven Fluids

B. A. Younglove

NBS Technical Note 1048

Publications from Other Publishers

Bulletin of Alloy Phase Diagrams, Volumes 2 and 3

L. H. Bennett, Editor

American Society for Metals

Diffusion Rate Data and Mass Transport Phenomena for Copper Systems,

Part IID. B. Butrymowicz, J. R. Manning, and M. E. Read

International Copper Research Association Monograph 8

The Metallurgy of Copper Series

Biweekly List of Papers on Radiation Chemistry and Photochemistry,

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

Radiation Chemistry Data Center

University of Notre Dame

Notre Dame, IN 46556

54
Biweekly List of Papers on Radiation Chemistry and Photochemistry,

Volume 15, 1982

Radiation Chemistry Data Center

University of Notre Dame

Notre Dame, IN 46556

Bulletin of Chemical Thermodynamics, Volume 25

IUPAC Commission on Thermodynamics and Thermochemistry

R. D. Freeman, Editor

Equilibrium Properties of Fluid Mixtures: A Bibliography of Experimental Data on Selected Fluids

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

55
56
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

AIP American Institute of Physics

API American Petroleum Institute

APS American Physical Society (AIP)

ASM American Society for Metals

BRS Bibliographic Retrieval Services, Inc.

CAC Center for Analytical Chemistry, NML, NBS

CAPQ Center for Absolute Physical Quantities, NML, NBS

CCE Center for Chemical Engineering, NEL, NBS

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)

DEAP Division of Electron and Atomic Physics (APS)

DIPPR Design Institute for Physical Properties Data (AIChE)

DOE U.S. Department of Energy

EEO Equal Employment Opportunity

EPA U.S. Environmental Protection Agency

FY Fiscal year

GIIGNL Groupe International des Importateurs de Gaz Nature! Liquefie

GPE General purpose equipment

GRI Gas Research Institute

IAPS International Association for the Properties of Steam

57
ICPEAC International Conference on Physics of Electron and Atomic

Col 1 isions

ICSl) International Council of Scientific Unions

IFC International Formulating Committee (IAPS)

INCRA International Copper Research Association

IUPAC International Union of Pure and Applied Chemistry (ICSU)

JANAF Joint Army, Navy, Air Force (historical acronym)

JCAMP Joint Committee on Atomic and Molecular Physical Data

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

JPCRD Journal of Physical and Chemical Reference Data

LET Linear energy transfer

LLL Lawrence Livermore National Laboratory

MSDC Mass Spectral Data Centre (UK)

NAS National Academy of Sciences

NBS National Bureau of Standards

NEL National Engineering Laboratory, NBS

NIH National Institutes of Health

NML National Measurement Laboratory, NBS

NRC National Research Council

NSF National Science Foundation

NSRDS National Standard Reference Data System

OA Other agency (funding)

ONR Office of Naval Research

ONWI Office of Nuclear Waste Isolation, Battel le

OSRD Office of Standard Reference Data, NML, NBS

PDFC Phase Diagrams for Ceramists Data Center

PL Public law

RCDC Radiation Chemistry Data Center

RPI Rensselaer Polytechnic Institute

STRS Scientific and Technical Research and Services (appropriated

NBS funds)

IJSGS United States Geological Survey

58
APPENDIX B.

OFFICE OF STANDARD REFERENCE DATA

59
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 ications

Program Manager - Dr. Lewis H. Gevantman

Secretary, Mrs. Mary E. Schlager

Telephone: (301) 921-3442

Energy-related data and data related to environment and health

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

Secretary, Mrs. Mary E. Schlager

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

60
Mrs. Gertrude B. Sherwood

Telephone: (301) 921-2229

Development and maintenance of automated bibliographic systems for

NSRDS publications; index development; systems for automated production of publication lists and specialized bibliographies

Ms. Rhoda D. Levin

Telephone (301) 921-2229

Response to inquiries from the public; encoding of abstracted

materials and editing

Publication Operations and Computerized Data Bases

Mrs. Betti joyce B. Mol i no Telephone: (301) 921-2050

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

David C. Steyer

Telephone: (301) 921-2050

Programming for conversion of data center files for automated

typesetting; development of software for bibliographic and data

files in data centers

61
Staff Assistant

Telephone:

- Mrs. Alice A, Dugan

( 301 ) 921 -2468

Fiscal and budgetary matters; contracting; procurement; personnel

62
APPENDIX D.

PAPERS PUBLISHED BY OSRD STAFF

Compilation and Evaluation of Radiation Depth Dose Data from Electron

Accelerators Used for Radiotherapy: Experiences of a Pilot Data Project

in a Hospital Environment, S.P. Fivozinsky and J.A. Purdy, Data for Science

and Technology, Proceedings of the Seventh International CODATA Conference,

Pergamon Press, 1981

CODATA Directory of Data Sources for Science and Technology, Gerard Emptoz,

Editor, Chemical Kinetics Chapter, Lewis H. Gevantman , Editor

Critical Data for Critical Needs, D.R. Lide, Jr. , Science 212 , June (1980)

Data Bases in Molecular Spectroscopy (Selected Papers from 7th International

CODATA Conference), D.R. Lide, Jr., Editor, CODATA Bulletin, No. 40

(April 1981)

Omni data and Related Software as Developed and Applied by the Office of

Standard Reference Data for On-line Retrieval, Analysis, and Manipulation

of NSRDS Data Bases, B.B. Mol i no , Data for Science and Technology,

Proceedings of the Seventh International CODATA Conference, Pergamon Press,

1981

Extended Boltzmann Analysis of Electron Swarm Experiments, L. C. Pitchford,

S.V. O'Neil, and J.R. Rumble , Jr., Physical Review A2_3, 294 (1981 )

Calculation of Vibrational Excitation of N 2 by Electron Impact at 5-50 eV

Using Extended-Basis-Set Hartree-Fock Waverunctions, John R. Rumble, Jr ., Donald G. Truhlar, and Michael A. Morrison, Journal of Physics, B, 14,

L301 —

Data Index for Energy Transfer Collisions of Atoms and Molecules - 1970-

1978, J.W. Gallagher, J. Van Blerkhom, E.C. Beaty, J.R. Rumble, Jr ., NBS Special Publication 593, April 1981

The Fluid Phase Equilibrium Data Project of the IUPAC Subcommittee on Thermodynamic Tables, H.V. Kehiain, F. Kohler, S. Malanowski and

H.J. White, Jr ., Data for Science and Technology, Proceedings of the

Seventh International CODATA Conference, Pergamon Press, 1981

The National Bureau of Standards and the National Standard Reference Data

System, H.J, White, Jr ., A Review of AIChE's Design Institute for Physical

Properties Data (DIPPR) and Worldwide Affliliated Activities, AIChE

Symposium Series No. 203, Vol . 77, 1981

The National Standard Reference Data System, Howard J. White, Jr . , Proceedings of the Conference on Flue Gas Desulfurization held at Morgantown,

WV, Lawrence Berkeley Laboratory Report, LBL-1 2342 , UC-901 , C0NF-801176,

1981

63
APPENDIX E.

INVITED TALKS AND PRESENTATIONS BY OSRD STAFF

Activities of the NBS Office of Standard Reference Data, Chemical

Information System Workshop, ACS National Meeting, Atlanta, GA., March

1981

Sherman P. Fivozinsky

Quality Control of Data Bases in Medical Practice, Annual Conference on Computer Applications in Medical Care, Washington, D.C., November 1981

Sherman P. Fivozinsky

Thermodynamic Data Bases in the United States--Plans and Progress, ACS

National Meeting, Atlanta, GA, March 1981

David R. Lide, Jr.

Quality Control of Data Bases, CSIN Subcommittee, National Library of

Medicine, Bethesda, MD, July 1981

David R. Lide, Jr.

Quality Control of Data Bases, Interagency Toxic Substances Data Committee,

Washington, D.C., October 1981

David R. Lide, Jr.

Federal Databases in the NSRDS: Scope, Trends, Evaluation, Access, Issues,

Outlook, American University Institute of Federal Databases, June 1981

Bettijoyce B. Molino

Introduction to Data Processing in an On-Line Environment, (2 talks to

local high school) December 1980, February 1981

Bettijoyce B. Molino

Discussion of OSRD Computing Requirements, NBS evaluation panel on computing,

March 1981

Bettijoyce B. Molino

Vibrational Excitation of N

? by Intermediate Energy Electrons, DEAP Meeting

of APS, Los Angeles, CA, December 1980

John R. Rumble, Jr.

Comments on Substitution Preparedness Information Stockpile on Critical

Materials, Workshop on Conservation and Substitution Technology for Critical

Materials, Vanderbilt University, Nashville, TN, June 1981

John R. Rumble, Jr.

Reference Data for Thermophysical Properties, 8th Symposium on Thermophysical Properties, NBS, Gaithersburg, MD, June 1981

John R. Rumble, Jr. (with H. J. White)

Vibrational Excitation of N

? by 5 to 50 eV electrons, Xllth ICPEAC Meeting,

Gatl inburg, TN, July 1981

John R. Rumble, Jr.

64
Reference Data for Thermophysical Properties, 8th Symposium on Thermophysical Properties, NBS, Gaithersburg, MD, June 1981

Howard J. White, Jr. (with J. R. Rumble)

The Activities of the CODATA Task Group on the Internationalization and Systematization of Thermodynamic Tables, the 36th Annual Calorimetry Conference,

NBS, Gaithersburg, MD, October 1981

Howard J. White, Jr.

65
APPENDIX F.

TECHNICAL AND PROFESSIONAL COMMITTEE PARTICIPATION AND LEADERSHIP

David R. Lide, Jr.

Overseer's Visiting Committee, Department of Chemistry, Harvard

University

Council of the American Physical Society (APS)

Audit Committee, APS

Comnittee on Fellowships, Division of Chemical Physics, APS

Committee on Meetings, APS

1981 Irving Langmuir Prize Committee, APS

American Institute of Physics (AIP) Publication Board

Subcommittee on an Anniversary Physics Handbook (Chairman), AIP's 50th

Anniversary Celebration Committee

Committee on Nomenclature, ACS

Division of Physical Chemistry, ACS (Alternate Councilor)

Chemical Abstracts Advisory Board, ACS

Section Committee, Chemistry, AAAS

Petrol ei urn 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 (U.S. Delegate to CODATA & 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)

Interdi visional Committee on Nomenclature and Symbols, IUPAC

Commission on Symbols, Terminology, and Units, IUPAC (Chairman)

66
Ad hoc Panel on Issues of Science Communication (NAS/NRC)

Ad hoc Panel on Information Science and Science Information (NAS/NRC)

Physical Chemistry Division, IUPAC (Vice-President)

Chemical Information System (CIS) Steering Committee

NAS/NRC Committee on Atomic and Molecular Science

Program Committee, Second International Conference on Precision Measurement and Fundamental Constants

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)

67
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

Data Book Project Advisory Committee

Electrolyte Data Project Advisory Committee

American Petroleum Institute Subcommittee on Technical Data (Advisor)

John R. Rumble, Jr.

NAS/NRC National Materials Advisory Board, Committee on Materials

Information Used in Computerized Structural Design and Manufacturing

Liaison Member)

Sherman P. Fivozinsky

AAPM Medical Physics Data Group

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

(Secretary)

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

68
APPENDIX G.

NBS SEMINARS SPONSORED BY QSRD

March 27, 1981

Opportunities for Generation and Exploitation of Thermochemical Data,

T. I . Barry, National Physical Laboratory, Teddington, Middlesex, U.K.

April 15, 1981

The Atomic and Molecular Data for Fusion Program of the IAEA-Perspectives

and Problems, J.R. Rumble, Jr,, National Bureau of Standards, Washington,

D.C.

June 12, 1981

On-line Access to the Thermodynamic Data Bank at the University of Toronto,

C. B. Alcock, University of Toronto, Toronto, Canada

July 6, 1981

Assessed Atomic Data, F.J. Smith, The Queen's University of Belfast, Belfast,

Northern Ireland

August 12, 1981

Studies of Surfaces by Electron Spectroscopy , C.N.R. Rao, Indian Institute

of Science, Bangalore, India

November 2, 1981

FACT-An on-line Chemical Thermodynamic Information System, Arthur Pel ton,

University of Montreal, Montreal Quebec, Canada

December 8, 1981

Full Text Searching of ACS Journals, Seldon Terrent, American Chemical

Society, Washington, D.C.

69
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 the United States of America in Congress assembled, 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. 271-278e).

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 Reference Data Act.

62 STAT. 339

82 STAT. 340

Collection and publication of standard reference data.

Standards, etc. Publication in Federal Register,

Sale of reference data. Cost recovery.

31 Stat. 1449; Ante , p, 34, U, S, copyright and renewal

rights,

61 Stat, 655} 76 Stat. 446. 70
82 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, 1909. Notwithstanding the provisions of any other law, no appropriations for any

fiscal year may be made for the 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.

IEGISIATIVE HISTORY :

HOUSE REPORT No, 260 (Comm, on Science and Astronaut! ob). SENATE REPORT No, 1230 (Conm. on Commeroe), CONGRESSIONAL RECORD:

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

June 27, House concurred in Senate amendments

GPO 98-1 39

71
APPENDIX

NSRDS DATA CENTERS

Alloy Phase Diagram Data Center

Dr. Robert Mehrabian

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 Gal lagher/ Acting

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

72
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

73
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

74
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

Reston, 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

75
Radiation Chemistry Data Center

Dr. Alberta B. Ross

University of Notre Dame

Radiation Laboratory

Notre Dame, Indiana 46556

Telephone: (219) 283-6527

Thermodynamics Research Center

Dr. Kenneth R. Hall

Thermodynamics Research Center

Texas A & M University

College Station, Texas 77843

Telephone: (713) 846-8765 or 845-4971

Thermodynamic Research Laboratory

Dr. Buford Smith

Department of Chemical Engineering

Washington University

St. Louis, Missouri 63130

Telephone: (314) 863-0100

*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.

76
APPENDIX J.

77
OFFICE OF THE DIRECTOR

NATIONAL MEASUREMENT LABORATORY

APPENDIX K.

Office of Senior Science Adviser

Associate Director

for Planning

Deputy Director

for Programs

Office of Nondestructive

Evaluation

Senior Executive Officer

Office of Environmental Measurements

Office of Standard Reference

Materials

Office of Standard Reference Data

Deputy Director

for Resources

and Operations

Office of Measurements for Nuclear Technology

Office of Recycled Materials

Office of the

Directorate of Measurement

Services

Weights and

Measures

Measurement

Services

Domestic and

International Measurement

Standards

Center for Absolute Physical

Quantities

Center for Radiation Research

Center for Chemical Physics

n

Center for Analytical Chemistry

Center for Materials Science

Electrical Measurements and

Standards Division

Atomic and Plasma

Radiation Division Surface Science

Division -

Inorganic

Analytical Research

Division

Chemical Stability and

Corrosion Division

Temperature and Pressure Measurements and

Standards Division

-

Nuclear Radiation

Division

- Chemical Kinetics

Division Organic Analytical Research Division

Fracture and

Deformation

Division

Length and Mass Chemical Gas and Polymer Science Measurements and Thermodynamics Particulate Science “ and Standards Standards Division Division Division Division

Time and Frequency Radiometric Thermophysics Metallurgy Division

Division Physics Division Division

Radiation Source Molecular Ceramics, Glass, Quantum Physics and Instrumentation Spectroscopy and Solid State

Division Division Division Science Division

Reactor Radiation

Division 78
NBS-114A (rev. 2 «ec) U.S. DEPT. OF COMM.

BIBLIOGRAPHIC DATA

SHEET ( See instructions)

1. PUBLICATION OR

REPORT NO.

NBSIR 81-2442

2. Performing Organ. Report NoJ 3. Publication Date

4. TITLE AND SUBTITLE

Technical Activities 1981

Office of Standard Reference Data

5. AUTHOR(S)

S. P. Fivozinsky, Editor

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.

8. Type of Report & Period Covered

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

National Bureau of Standards

Department of Commerce

Washington, D.C. 20234

10. SUPPLEMENTARY NOTES

| | 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 six 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 1981.

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 1981; thermochemical and thermophysical

data

13. AVAILABILITY

[~)(1 Unlimited

[3J Fof Official Distribution. Do Not Release to NTIS r 1 Order From Superintendent of Documents, U.S. Government Printing Office, Washington, D.C.

,20402.

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

14. NO. OF

PRINTED PAGES

80

15. Price9.50

USCOMM-DC 604 3 -P 80
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