II -QC

100

- U 5 6 February 1987

#87-3526

1987

U.S. DEPARTMENT OF COMMERCE

National Bureau of Standards

NBSIR 87-3526

MBS

RESEARCH

INFORMATION CENTER

lechnical

Activities 1986

Office of

Standard

Data

David R. Lide, Editor

U.S. DEPARTMENT OF COMMERCE

National Bureau of Standards

National Measurement Laboratory

Office of Standard Reference Data

Gaithersburg, MD 20899

February 1987

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

National Bureau of Standards, Ernest Ambler, Director

ABSTRACT

The Office of Standard Reference Data is one of two program offices in

the National Measurement Laboratory, National Bureau of Standards. The

Standard Reference Data Program develops and disseminates databases of

critically evaluated physical, chemical, and materials properties of

substances. These databases are available through NBS and private

publications, on magnetic tape, and from online 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 1986.

Key words: chemical data; data compilation; evaluated data; materials

properties data; numerical database; physical data; standard

reference data; technical activities 1986.
.
TABLE OF CONTENTS

Introduction . 1 Program Structure 3

Physical Data 5 Chemical Data 10

Materials Properties Data 14

Computerization .19

OSRD Long-Range Computer Plan 24

Data Center and Project Reports

Physical Data 27

Chemical Data 32

Materials Property Data 44

Publications in 1 986 55

Publications Scheduled for 1987 58

APPENDICES

A. List of Acronyms and Abbreviations 61 B. OSRD Organization Chart 63

C. Staff of OSRD 64

D. Publications by OSRD Staff 66

E. Invited Talks and Presentations by OSRD Staff 67

F. Technical and Professional Committee

Participation and Leadership 69

G. Standard Reference Data Act (PL 90-396) 72

H. NSRDS Data Centers 74

I. NBS Organization Chart 79

J. NML Organization Chart 80

iii

INTRODUCTION

The Office of Standard Reference Data is responsible for program

management and coordination of the National Standard Reference Data System

(NSRDS). The major aim of the program is to provide critically evaluated

numerical data to the scientific and technical community in a convenient

and accessible form. Certain secondary outputs, such as annotated

bibliographies and procedures for computerized handling of data are also

made available. A second aim is to provide feedback into experimental

programs to help raise the general standards of measurement. That is, by

communicating the experience gained in evaluating the world output of data

in the physical sciences, NSRDS helps to advance the level of experimental

techniques and improve the reliability of physical measurements.

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

Council for Science and Technology asked the National Bureau of Standards

to assume primary responsibility in the Federal Government for promoting

and coordinating the critical evaluation of numerical data in the physical

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

with financial support coming from a variety of Government and private

sources, but with NBS responsible for the overall planning and

coordination. In 1968 the Congress provided a specific legislative

mandate for the program through passage of Public Law 90-396, the Standard

Reference Data Act.* This Act states the policy of the Congress to make

reliable reference data available to scientists, engineers, and the

general public, and it encourages cooperation among NBS, other Federal

Agencies, and the private sector in meeting this objective.

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

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

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

ranges. Materials of uncertain or widely variable composition are not

included. Properties which depend upon arbitrarily defined characteristics of the measurement technique are generally excluded. While

these definitions leave many borderline cases, the overall intent is to

concentrate the effort on intrinsic properties that are clearly defined

in terms of accepted physical theory and substances whose composition and

history are so well known as to justify evaluation of the data.

Biological properties and data relating to large natural systems (e.g.,

the atmosphere, the oceans) also fall outside the program.

The Office of Standard Reference Data monitors and coordinates the

work of the various data centers and specialized projects which

collectively make up the NSRDS. These projects are located in the

technical 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.

*See Appendix G

1
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 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 selection of recommended values and

accuracy estimates.

Evaluated data produced under the NSRDS program are disseminated

through the following mechanisms:

National Standard Reference Database Series - Computer-readable databases available in magnetic tape and other formats under lease

arrangements

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 and other NBS publication series distributed by the

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

Appropriate publications of technical societies and commercial

publishers

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 21 data centers and approximately 40 short-term projects located in

the technical divisions of NBS and in academic and industrial

laboratories . Each of these activities undertakes the collection and

evaluation of the available data on a specified set of properties and

substances. The activities are aggregated into three discipline-oriented

program areas:

Physical Data - Includes data on atomic, molecular, and nuclear

properties, and spectral data utilized for chemical identification.

Chemical Data - Covers primarily kinetic, thermodynamic, and transport properties of substances important to the chemical and related

industries

Materials Properties Data - Includes structural, electrical, optical,

and mechanical properties of solid materials of broad interest.

Since comprehensive coverage of all properties and materials of

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

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

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

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

In addition to its planning and coordinating role, OSRD is

responsible for dissemination of the results from the projects that it

supports. The evaluated data are made available in both printed and

computer-readable form. Response to specific inquiries for data directed

to OSRD and the individual data centers forms another dissemination mode.

The following tables summarize the published output of the program

and the distribution of this output:

Publications in 1986

Series Pages Published Titles Published

JPCRD , Vol . 15 1 4145

Data Compilations from 400

other publishers

Other Publications 517

in NBS Series

22

3

Bibliographies and indexes 910 2

from other publishers

Totals 3272 27

3
Subscribers to JPCRD

Month/Year Number

9/1981 1265

9/1982 1 234

9/1983 1230

9/1984 1186

9/1985 1160

8/1986 1087

Inquiries Received In OSRD

(Does not Include inquiries received by data centers)

Year Number

1981 657

1982 613

1983 1022

1984 616

1985 623

1 986* 926

Sales of JPCRD Offprints and Supplements

Year Offprints Supplements

1981 4254 137

1982 3567 266

1983 3081 1666

1984 2900 1300

1985 3180 547

1986* 2019 383

^Projected to end of year
PHYSICAL DATA

S. G. Lias, Program Manager (April 1, 1986 - September 30, 1986)

S. P. Fivozinsky, Program Manager (October 1, 1985 - March 31, 1986)

The Physical Data Program comprises data centers and projects handling

data from the disciplines of atomic and molecular physics. The Physical Data

Program also includes the Spectral Data Project, which deals with the administration and development of spectral databases for use in analytical

chemistry.

The following data centers are associated with the Physical Data Program.

- Atomic Collisions Cross Sections (CBS, JILA)

- Atomic Energy Levels Data Center (CRR)

- Atomic Transition Probabilities Data Center (CRR)

- Fundamental Constants Data Center (CBS)

- Molecular Spectra Data Center (CCP)

- Photon and Charged Particle Data Center (CRR)

The projects which are currently active in the Physical Data Program are

as follows:

- Spectral Data Project

- Spectroscopic Properties of Excited Electronic States of Small

Polyatomic Transient Molecules

- Soft X-Ray Interactions with Matter (Photon and Charged Particle

Data Center Special Project)

- Atomic Transition Probabilities for Energy Research (Atomic

Transition Probabilities Data Center Special Project)

- Critical Compilations and Reviews of Data Describing the Electron

Impact Excitation of Atoms and Atomic Ions (Atomic Collision Cross

Sections Data Center Special Project)

The Spectral Data Project, described in detail below, includes several

related tasks having to do with the administration and generation of

databases for use in analytical chemistry. The second listed project is a compilation undertaken by an NBS senior scientist. The other three projects

are special activities carried out within data centers of the Physical Data

Program, as indicated.

Recent activities and accomplishments within the Physical Data Program

are described below.

Spectral Data Project

During the past year, considerable attention has been given to the

Spectral Data Project. The nucleus of the project is the NBS/EPA Mass

Spectral Database which is distributed in machine-readable form by the Office

of Standard Reference Data. This database, consisting of 43,000 evaluated

electron ionization mass spectra, was developed during the past 20 years

through the cooperative efforts of several government agencies (notably EPA

and NIH) and the Mass Spectrometry Data Center of the Royal Society of

Chemistry (England). At the present time, the project is jointly administered

by NBS and the Office of Research and Development of the Environmental

5
Protection Agency. Under an agreement signed last year, the EPA carries out

acceptance and insertion of new spectra, applies standard evaluation procedures to the spectra, and generates periodic updates of the database. The

Office of Standard Reference Data sponsors the collection of new spectra,

arranges for dissemination of printed and computer-readable versions of the

file, and manages the revenues resulting from lease or sale of the database

and the reinvestment of those funds in the further development of the system.

The 1985 NBS/EPA agreement also specified that attention would be given to

the possible joint development of a database of infrared spectra.

Meeting of the Advisory Committee on Spectral Data . Last year, as part

of the NBS/EPA agreement, an Advisory Committee for the Spectral Data Project was set up. This committee consists of five well-known scientists

active in the fields of mass spectrometry and/or infrared spectroscopy. The

members are:

Dr. Charles Anderson (Nicolet Analytical Institute)

Dr. Robert Finnigan (Finnigan Instruments)

Dr. Jeanette Grasselli (Standard Oil of Ohio)

Dr. Milton Levenberg (Abbott Laboratories)

Dr. Charles Wilkins (University of California-Riverside)

The first meeting of the Advisory Committee, held in Chicago on February 7,

1986, featured presentations by Dr. Sherman Fivozinsky (OSRD) and Dr. William

Budde (EPA). The Committee recommendations were: (1) a high priority should

be given to maintaining/improving the quality of spectra in the database; (2)

steps should be taken to increase the size of the database; (3) NBS and EPA

should explore the feasibility/advisability of expanding the Spectra Data

Project to include other types of spectra, such as IR spectra and chemical

ionization mass spectra. The paragraphs below will describe the progress

which has been made since February in implementing these recommendations.

Improvements in Quality - The 1986 Update of the Database . Budde (EPA)

and members of his staff have modified the evaluation procedure for mass spectra in the database. The Quality Index is a numerical measure of the

quality of an individual spectrum based on an algorithm that automatically

examines certain features of the data (number of ions, sample purity, etc.).

During the past year, the EPA scientists revised the standard algorithm to

make the evaluation more sensitive to certain common errors found in spectra,

such as the presence of saturated peaks.

When multiple spectra of the same compound are included in the database

archive, only that spectrum with the highest Quality Index value is actually

included in the distributed version. As a result of the revisions in the

evaluation algorithm, the entire archive of more than 70,000 spectra was re-evaluated, and approximately 2,000 spectra in the database were replaced

by spectra of better quality from the archive. Some 300 spectra which had been

found to be mislabeled were corrected or eliminated. Seven-hundred new spectra were added to the database. The updated version of the database

is ready to be released.

Increasing the Size of the Database of Electron Ionization Spectra . Three

mechanisms have been put in place for obtaining new spectra for the mass spectral database. (1) The archive contains approximately 9', 000 spectra which

could not be used in the evaluated database because the relevant chemical

6
compounds were identified by nonstandard names, so that Chemical Abstracts

Registry Numbers could not be assigned. An organic chemist with a specialized

knowledge of organic nomenclature has been hired by OSRD on a contract basis

to examine the "nonstandard" names, and to assign correct names and Registry

Numbers. At this writing, 2000 spectra from this group have been retrieved

for the database, and work is continuing. (2) A new Memorandum of Understanding between NBS and the Royal Society of Chemistry (England) has been signed;

under this agreement, the Mass Spectrometry Data Center in Nottingham will resume collecting mass spectra from the literature for OSRD. At the present

time, they have on hand 3786 spectra to be sent to EPA to be evaluated for

the database. (3) Letters were sent to the directors of 45 industrial laboratories asking for contributions of spectra from their databases for inclusion

in the NBS database. To date, 15 industrial laboratories have agreed to

contribute spectra. Because of the positive response to the initial request,

letters are being sent to the directors of an additional 20 industrial

laboratories known to be active in the use of mass spectrometry.

The net increase in the size of the archive of mass spectra to be

expected during the next year from the operation of the first two of these

mechanisms will be more than 12,000 spectra, and it is anticipated that at

least 10,000 spectra will eventually be acquired from the 15 industrial

laboratories which have already agreed to participate.

OSRD has also initiated conversations with Dr. F. W. McLafferty of

Cornell University, a leading mass spectrometrist who is also actively

engaged in building a database of mass spectra. The possibility of

collaborative efforts is being explored.

Expansion of the Spectral Database Project .

Chemical Ionization Mass Spectra . Several scientists who have been

active in the development and use of the analytical technique known as Chemical Ionization (Cl) were consulted about the need for a database of Cl spectra and the feasibility of developing such a database. The consensus was that

at the present time, the conditions under which Cl spectra are run are not

sufficiently standardized to permit the evaluation of such a database. However, there is also general agreement that there is a need to evaluate and

standardize operating conditions so that a comparison library of Cl spectra

could be used to identify unknown compounds. Scientists, particularly the

leadership of the ASTM Committee E— 1 ^4

, are interested in working with OSRD to

organize an evaluation effort which could lead to the recommendation of

standard operating conditions and, eventually, to the building of a database

of evaluated Cl spectra.

Infrared Spectra . The NBS/EPA agreement specified that the two agencies

will investigate the need for and feasibility of development of a database of

infrared spectra. At the present time, details of existing IR databases are being analyzed in order to assess the needs of the user community.

NMR Databases . Dr. Charles Wilkins of the Advisory Committee on Spectral Databases has suggested that OSRD investigate the needs for databases of

NMR spectra.

7
Publication of New Hard Copy of Mass Spectral Database . The mass spectral database appeared in book form in 1978. The original four volumes were updated with a two-volume supplement which appeared in 1982. These books,

published by the Government Printing Office, are now out-of-print, and there

is considerable demand from users for a hard-copy version of the current

(1986) update of the database. Two publishers have expressed an interest in

publishing the books. A Request for Proposal (RFP) describing a proposed new publication has been prepared and is being processed.

Project on Spectroscopic Properties of Excited Electronic States of

Small Polyatomic Transient Molecules . This is a two year project undertaken

by Dr. Marilyn Jacox of the Center for Chemical Physics. The details of the

project are described elsewhere. Recent accomplishments are:

A database of ground-state vibrational energy levels of transient

molecules has been created and is being maintained up-to-date.

A database of electronic spectral data for polyatomic transient

molecules possessing from 3 to 6 atoms has been initiated.

Data Centers

Publications, reports, and databases completed or in progress during the

past year from the Data Centers of the Physical Data Program are listed

below.

Atomic Collision Cross Section Data Center:

"Absolute Cross Sections for Molecular Partial Photoionization and

Photofragmentation Processes," to be submitted for publication in

FY 87.

"A Review of Optical Excitation Functions for Atoms and Atomic

Ions," in progress.

"Collisional Alignment and Orientation of Atomic Outer Shells. I. Direct Excitation by Electron and Ion Impact," Physics Reports,

submitted.

Atomic Energy Levels Data Center

Critical Compilation of Forbidden Lines in the Spectra of Atoms and

Ions, Beryllium through Molybdenum, JPCRD 1

5

, 321 (1986).

Energy Levels for the Iron Group Elements, JPCRD JJ4_, Suppl. 2

(1985).

Atomic Transition Probabilities Data Center

"Spectroscopic Data for Iron," Vol. IV of series "Atomic Data for

Fusion," ORNL, 1986.

"Spectroscopic Data for Ti and Ni Ions," in preparation.

8
Fundamental Constants Data Center

"Impact of Quantized Hall Resistance on SI Electrical Units and

Fundamental Constants," Metrologia _21_, 37 (1985).

"New Results from Previously Reported NBS Fundamental Constant

Determinations," J. Res., Natl. Bur. Stand. 90_, 91 (1985).

"Electrical Units, Fundamental Constants, and the 1983

Least-Squares Adjustment," IEEE Trans. Instrum. Meas. IM~3^ , 155

(1985)

Recommended Consistent Values of the Fundamental Physical Constants, 1986, Report of the CODATA Task Group on Fundamental

Physical Constants," in progress.

"The 1986 Least Squares Adjustment of the Fundamental Constants,"

to be submitted for publication in JPCRD in FY 87.

Molecular Spectra Data Center

"Recommended Rest Frequencies for Observed Interstellar Molecular

Microwave Transitions - 1985 Revision," JPCRD J_5, 251 (1 986).

"Microwave Spectral Tables. Part III - Hydrocarbons," to be

submitted to JPCRD.

Photon and Charged Particle Data Center

"XGAM," a database of X-ray and gamma ray attenuation coefficients

as well as scattering, photoabsorption and pair-production cross sections for any element, compound or mixture, completed during the

past year, now being distributed on magnetic tape. The photon

cross section database was also restructured and streamlined for use with a microcomputer.

"EPSTAR," a database of electron and positron stopping powers, was completed and is now being distributed on magnetic tape.

"Bremsstrahlung Spectra for Electron Interactions with Screened

Atomic Nucleii and Orbital Electrons," Nuclear Instruments and

Methods, B12, 95 (1985)

"Bremsstrahlung Energy Spectra for Electrons with Kinetic Energy

from 1 keV to 10 GeV Incident on Screened Nuclei and Orbital

Electrons of Neutral Atoms with Z = 1 to 100," Atomic Data and

Nuclear Data Tables, in press.

9
CHEMICAL DATA

H. J. White, Jr. Program Manager

The program in chemical data is developed in three primary areas:

chemical thermodynamics, thermophysical properties, and chemical kinetics.

Chemical thermodynamics includes those thermodynamic properties needed to

quantitatively describe chemical equilibria over a range of ambient conditions. Thermophysical properties include transport and electrical properties

a well as those thermodynamic properties needed to describe the equilibrium

behavior of substances as functions of temperature and pressure. Activities

in chemical kinetics include gas-phase homogenous kinetics, gas-phase reactions involving ions, and radiation and photochemistry in solution.

Taken in conjunction with the program on materials properties, these

areas cover a wide range of scientific and industrial needs although there

are important gaps, for example, heterogeneous kinetics. The fit of the

program to industrial needs can be seen from some of the cooperative programs

with industrial organizations such as DIPPR and IAPS which will be discussed

in more detail further on.

The program is carried out through a series of data centers and project

grants. A project grant covers a limited time and involves one or a few

reference-data products. The operators of a data center accept responsibility for providing reference data in a given field and establish and maintain

reference files in the field as well as produce reference-data products. By

its nature a data center is a longer term operation than a project grant and

is capable of producing more varied and sophisticated products and services.

Two distinctive characteristics of the activities making up the program

in chemical data will be mentioned: they are heavily involved in automation

and in cooperative projects with other organizations. This is particularly

true of the data centers.

Automation covers three areas: database management, automated transfer

of data between data centers, and automated products. The nature of a data

center's activity makes database management a central function, a function

which is complicated by the nature of chemical nomenclature with its multiple

synonyms and use of global formulae, line formulae, etc. In addition, it is

desirable to be able to index by chemical reaction as well as substance.

Transfer of automated products via tape, cassette, or diskette is used routinely. More direct methods involving accessing data files on another com- puter and down-loading them to the home computer are growing. Automated

products range from using computer files or tapes to prepare camera-ready

hard copy to readable tapes, interactive tape programs and interactive PC

programs.

Cooperative projects are attractive and important for various reasons.

First, users prefer a single definitive source for reference data. Such a source minimizes disputes about the quality of alternative sources and simplifies search and retrieval for the users. Second, the resources available

for the production of reference data the world over are so limited that it is

important that they be used efficiently and that duplication of effort be

minimized. It is also necessary that the highest quality be maintained.

Although some users' needs may be satisfied by data of lesser quality, a

10
substantial fraction of the users will require the highest quality available.

The level of quality available changes with time as new measurements are made and better understanding of the underlying science improves evaluation

techniques. As a result, the best way to obtain authoritative reference data

is through the combined efforts of a number of recognized experts in the

field or fields involved. The cooperation may take place through the activities of international scientific or technical groups or through national

disciplinary or trade associations.

Brief highlights for each major program area follow. They are not

exhaustive and do not list all on-going activities or papers prepared for

publication. Published papers are listed elsewhere.

Chemical Thermodynamics

Chemical thermodynamic data are generated by the Chemical Thermodynamic

Data Center, the Aqueous Electrolyte Data Center and the Ion Kinetics and

Energetics Data Center at NBS, the Thermodynamic Research Center at Texas A&M

University and by grant projects at MIT, and the Universities of Delaware, and

California at San Diego. Cooperative efforts are widespread and include

interactions with the National Center for Thermodynamic Data on Minerals, a U.S. Geological Survey data center in Reston, VA, and data centers in Harwell,

U.K., Grenoble, France, and Moscow, USSR, through the CODATA Task Group on Chemical Thermodynamic Tables, and with the Design Institute for Physical

Properties Data of the AIChE (DIPPR).

A major product in this area is the first volume of the CODATA Chemical

Thermodynamic Tables. This represents, simultaneously, the first publication

of a new generation of chemical thermodynamic tables and a report to the

thermodynamics community by the CODATA Task Group. The tables differ from

previous tables in a variety of ways. They provide thermochemical properties

for formation of individual substances and binary systems as well as thermal

functions for them over a wide range of temperature and composition in a thermodynamically consistent way. The total range of coverage is greater than

in any one previous table. Because of a carefully controlled systematic

approach and extensive use of automated procedures, they have been produced in

a decentralized way by groups in four countries. Finally, they can be updated and extended in a thermodynamically consistent way. Technical difficulties in doing these latter tasks for previous tables meant that, for

practical purposes, workers had to start again from the beginning. In the

future it should prove possible for groups which are evaluating data for

different classes of substances for various reasons to use their efforts to

make contributions to the CODATA Tables which would serve as a comprehensive

international set of reference values. In this way it should prove possible

to build up consistent tables containing a large number of compounds much

more rapidly than has been the case in the past and to expand and update them

systematically.

The first volume contains data on a number of compounds of calcium and

magnesium, an alloy, a high-temperature mixture, and an aqueous solution.

Currently the task group is working on iron compounds, again with alloys,

high-temperature mixtures, and aqueous solutions included. In addition to the

work of the members of the task group, contributions have been received from

the National Center for Thermodynamic Data on Minerals, and it may be that the

Scientific Group Thermodata Europe will also participate in the work.
A related task is the preparation of the CODATA Key Values for Thermodynamics for publication. The key values are formation properties for a set of

key thermodynamic substances which have been used extensively in reactions

that determine the thermodynamic formation properties of other substances.

As such, the data for these substances are of unusual importance, and publication of reference values for them can form the basis for many other compilations. For example, the CODATA Tables are based on them.

A third major publication is the third edition of the JANAF Tables which

will be made available in printed and automated forms. These well known

tables are extensively used in science and industry. In this connection it

is a pleasure to point out that Dr. Malcolm Chase, the director of the JANAF

Thermochemical Data Project, has joined the Chemical Thermodynamic Data Center

and intends to carry on the JANAF work in the center.

Another major effort in this area is also drawing to a close. This

involves compounds containing up to four carbon atoms as well as hydrogen and

oxygen. Properties for which data will be given are condensed phase and

ideal-gas thermal functions, and formation properties, although the

experimental data are not available to allow each type of data for every

compound.

A joint effort involving the Aqueous Electrolyte Data Center, the

University of Delaware, and now DIPPR as well, is concerned with providing

accurate reference data for the properties of aqueous electrolyte solutions

over an extended range of temperatures. These data are needed for the

understanding and control of corrosion and pollution in the chemical,

petroleum, and power industries. In this last category they are of great

interest to IAPS. Tables to 373 K have already been published; extension to

higher temperatures involves consideration of pressure as well as concentration and temperature. Consideration of the behavior of aqueous

solutions in the critical region is being carried out in the Polar Fluids

Project.

The data centers on chemical thermodynamics, aqueous electrolytes, ion

energetics, and chemical kinetics cooperate in the development of automated

programs useful to all four centers. Two such systems have been completed

recently. One is a general search and retrieval system for indexed material

containing text and/or tabular material. This is an online system available

through terminals to all centers. A common bibliographic system has also

been placed online and is being tested.

Thermophysical Properties

Thermophysical properties data are provided by the Fluid Mixtures Data

Center and the Polar Fluids Project at NBS, the Design Institute for Physical

Properties Data of the AIChE, and grant projects at Brown University (2), the

University of Maryland, the University of Idaho, and the University of

Oklahoma

A new interactive automated product, to be made available in tape form

for mainframe computers and diskette for micro computers is called MIPROPS.

It provides thermodynamic and thermophysical properties for 12 fluids. It

supersedes and replaces NBS Data Bases 5 and 6. The fluids covered are

12
argon, ethylene, parahydrozen, nitrogen, nitrogen trifluoride, oxygen, helium,

methane, ethane, propane, isobutane, and butane. The data for the first six

fluids have already been published, a publication for the remainder is in

process. Tables based on the formulations used for argon, oxygen, nitrogen,

helium, and hydrogen have been supplied to the Compressed Gas Association

for use in custody-transfer calculations. Tables based on the same formulation have also been provided to OIML where they are under consideration as international standards.

A monograph on ethylene is to be published in the IUPAC International

Thermodynamic Tables of the Fluid State series. The formulations on which

this monograph is based were prepared as part of the Joint Industry

Government Ethylene Project. The project and the monograph involved

extensive contributions from the NBS laboratories at Gaithersburg and Boulder

and by OSRD. The formulations provide a marked improvement over currently

available formulations, and tables and should become widely used.

TRAPP, an interactive computer program for predicting the density and

transport properties of hydrocarbon mixtures by corresponding-states methods

has been available for some time and has been well received. A newer

formulation, SUPERTRAPP, which covers a more extensive range of fluids and

provides data for thermodynamic properties as well, is being validated and

documented. When issued, this will replace TRAPP.

Releases were issued recently by IAPS on the viscosity and thermal

conductivity of water and steam. These were largely based on work done at

the University of Maryland.

A monograph containing critically evaluated correlation equations for

the density, surface tension, electrical conductance, and viscosity of molten

salts and binary molten salt systems is in preparation. This will provide

comprehensive, up-to-date coverage of the field.

Chemical Kinetics

Data in this area are generated by the Chemical Kinetics Data Center and

the Ion Kinetics and Energetics Data Center at NBS, the Radiation Chemistry

Data Center at Notre Dame, and grant projects at Boston University and the

Aerospace Corporation.

The Chemical Kinetic Data Center has completed the task of evaluating a basic data set needed in combustion chemistry. It provides complete coverage

of all possible reactions of all possible species involved in the combustion

of the C-j to C^ alkanes. This work will be published in three volumes, the

first of which is already in press.

A comprehensive bibliographic database for combustion is also in

preparation and about ready for publication.

A comprehensive paper on triplet-triplet absorption spectra from the

Radiation Chemistry Data Center is in press, as is a review of the kinetic

data for transients in aqueous solutions containing actinides.

13
MATERIALS PROPERTIES DATA

John R. Rumble, Jr., Program Manager

The past year has been one of continuing growth for the Materials

Properties Data Program. Highlights include the continued development of a prototype of a computerized materials data system, major compilations of

evaluated data, and new data evaluation activities. The program has five

components as shown in Table 1. In each area, projects are under way and new activities are planned, depending on funding.

Table 1

OSRD Materials Properties Data Program

Structure and Characterization

Physical Properties

Phase Equilibria

Performance Properties

Corrosion

Mechanical Properties

The work is accomplished in a variety of ways. Four ongoing data

centers exist: Crystal Data, Alloy Phase Diagrams, Phase Diagrams for

Ceramists, and Corrosion. Each of these has cooperative agreements linking

its activities to major outside technical groups (Table 2). This ensures

that the data center work addresses the needs of the U.S. research and

technical communities. Projects are often jointly funded and, in some cases,

substantial amounts of industrial support have been raised for these

programs.

Table 2

Major NBS -Outside Data Agreements

Society Data Area

American Society for Metals

American Ceramic Society

International Centre for Diffraction

Data-JCPDS

National Association of Corrosion

Engineers

Alloy Phase Diagrams

Phase Diagrams for Ceramists

Crystal Data

Corrosion Data

u
The Materials Properties Data Program has a number of short-term

evaluation projects that address specific data needs within the framework

given in Table 3- These are done both inside and outside NBS. Often these

represent pilot projects within new programs to demonstrate feasibility and

types of output, to serve as models for larger efforts, and to get the

programs going.

Table 3

OSRD Materials Properties Data Program - FY 86

Structure and Characterization

Crystallography

NBS Crystal Data Center

Evaluation Models for Powder Diffraction Data - JCPDS-ICDD

Cambridge Crystallographic Data Centre

Cation-Nitrogen Distance - University of Illinois - Chicago

Surf aces

ESCA Data Project - Surfax (CA)

Ion Sputtering - NBS

Low-Energy Electron Diffraction - Oregon State University

Physical Properties

Molecular Weight of Polymers - NBS

Properties of Glassy-Forming Melts - Alfred University

Phase Equilibria

Alloys

NBS Alloy Phase Diagram Data Center

NBS/ASM Phase Diagram Program

Al, Ti - NBS

V, Nb - Ames Laboratory, Iowa

Cr - University of Wisconsin - Milwaukee

Cu - Carnegie-Mellon University

Alkalis - Thermfact, Montreal

Actinides - Los Alamos National Laboratory

Ceramics

NBS Phase Diagrams for Ceramists Data Center

Modeling of Complex Ceramic Phase Equilibria - Penn State University

P, AS, and Sb Semiconductors - University of Utah

Molten Salts - Rensselaer Polytechnic Institute

Selenides and Telurides - Marquette University

Thermochemistry

Thermochemistry of Alloy and Elements - CINDAS, Purdue University

Corrosion

NBS Corrosion Data Center

NBS/NACE Corrosion Data Program

Stainless Steels in Aqueous Chlorides - Georgia Tech

Crevice Corrosion of Stainless Steels - LaQue Center - North Carolina

Mechanical Properties

Fracture Toughness - University of Florida

Fatigue - John Deere

Creep and Stress Rupture - Metal Properties Council

Ductile Fracture Toughness of Low-Alloy Steels - University of Florida

15
The Phase Diagrams for Ceramists Data Center has been implementing its

agreement with the American Ceramics Society (ACerS) for a joint program on evaluated data. ACerS has begun fund-raising efforts, and the NBS data

center has established vigorous programs in database graphics and thermodynamic modeling.

Performance Properties

Corrosion

The National Association of Corrosion Engineers (NACE) and NBS are now beginning projects under a cooperative agreement which will provide the

technical community with evaluated corrosion data. The Metallurgy Division

(IMSE) and OSRD have established the NBS Corrosion Data Center to act as the

technical focal point of this program. Several projects have been started to

gather at the data center major collections of industrial corrosion data. In

addition, standard computer formats are being prepared.

Mechanical Properties

OSRD has been working closely with outside groups to address a variety

of problems related to mechanical properties data. In particular, the

National Materials Property Data Network (MPD Network) has developed a major

effort to provide computerized access to materials property data. The Office

has interacted strongly with this project and has developed a five-pronged

effort involving a prototype system of data evaluation, data standardization,

database creation, and user workshops.

One highlight was the start of the prototype of a comprehensive materials

data system (MIST - see description below), using funding from DOE, DARCOM,

NSF, and NBS. The first phase was demonstrated in January 1986, and Phase II

is nearing completion.

The evaluation of mechanical properties data until now has been

concentrated in areas of high technology such as nuclear power generation and

aerospace. This past year, several evaluation projects have continued,

and work in fatigue and fracture data has shown promising results.

Another highlight was the establishment of a new ASTM Committee E-49 on Computerization of Material Property Data. Over 75 persons attended the

organization meeting, and already several working groups are developing draft

standards. OSRD-funded data work has helped in getting this committee off to

a quick start.

The MPD Network will involve linking together many databases on a variety of properties created by interested parties. For such a system to be

useful, more databases must be created from the now existing published

compilations. NMPDN and OSRD are working together to persuade publishers,

societies, and other groups to begin building the needed databases more

intensely.

16
Finally, a major part of the program is to help user groups define

their evaluated data needs, set up programs to address them, and find

necessary support. In the past year several such efforts have taken

place, especially in the area of mechanical properties data.

Let us touch on the highlights within each component; new areas of

activity will also be pointed out.

Structure and Characterization

The structure and characterization of solid materials are extremely

important. The identification of unknown substances has always been a major use of evaluated data. The NBS Crystal Data Center has developed

powerful techniques for rapidly identifying crystalline substances. The

NBS Data Center interaction with the International Centre for Diffraction

Data-JCPDS (ICDD-JCPDS) continues. This past year the ICDD-JCPDS has had

a research associate at the NBS center working on software to be used with

the NBS Crystal Data Identification File. That software is now being

distributed by the ICDD-JCPDS with the NBS Crystal Data File.

Surfaces as well as bulk materials have received a great deal of

attention. Over the last 20 years, a number of techniques involving electron and photon spectroscopies have been developed to characterize

surfaces, and the data generated are in need of evaluation. Projects on ESCA and LEED data are underway. The Surface Science Division in the

Center for Chemical Physics has established a project on ion sputtering

data.

Physical Properties

Three manuscripts on evaluating molecular weight data for polymers

have been published. In addition, a new effort on the properties of

glassy-forming melts has been started.

Phase Equilibria

NBS, through the Center for Materials Science (CMS) and OSRD, has two

major programs for evaluating phase data for alloys and ceramics. These

major programs are well integrated into the user communities, and signifiprogress was achieved this year.

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

Society for Metals (ASM) joint program to evaluate all alloy phase

diagrams. Over the last year, the major thrust was digitizing over 1,000

diagrams for a new publication for binary alloy systems. The Bulletin of

Alloy Phase Diagrams published over 50 new diagrams, and work on prototype

databases continued. OSRD supports the program in two major ways: direct

support of the data center and support of individual evaluation projects

(see Table 3)

17
A key ingredient to success in this type of project is strong user input

from the beginning. To this end, NBS, working with several groups, has set

up a series of user workshops addressing the needs in several application

areas. The workshops outline detailed needs and will help pave the way for

industrial acceptance and support of the system. In 1986 two workshops were

held. One workshop was for the petrochemical industry and was jointly

sponsored by the American Petroleum Institute and the MPD Network. The other

was for Aerospace Engineers, and its sponsors included the American Institute

of Aeronautics and Astronautics and the MPD Network. Both workshops were

well attended and reports will be issued.

Finally, OSRD has worked closely with the Ceramics Division of IMSE to

develop a realistic plan to carry out the recommendations of a workshop on a tribology information system held at NBS in 1985. A multi-agency program has

been established with DOE, NSF, and the USAF. To begin, a series of 10

projects will be started with the emphasis on building databases of evaluated

data in various areas of tribology.

Summary

Inherent in all the above activity is the need for increased resources.

At present, OSRD has stretched its existing resources extremely thin. The

industrial community has turned to OSRD for leadership, which OSRD is working

to provide. A major effort is continuing to attract from NBS and other

government agencies the attention these activities deserve and to turn that

attention into direct support.

18
COMPUTERIZATION

B. B. Molino, Group Leader

The major commitment by the Office of Standard Reference Data to

automate the internal operations of its data centers and to develop numerical

databases for dissemination in various formats has continued throughout the

past year. Progress has been made in many areas, as summarized below.

Computing Facilities

We continue to provide reliable state-of-the-art computer resources to our data centers. The OSRD Hewlett Packard 1000 computer facility hardware

has been enhanced with two additional 404 megabyte disk drives, an additional, more powerful, magnetic tape drive, an upgraded laser printer,

and more terminals, modems, and multiplexors. Further, we are working

very closely with individuals knowledgeable about the new NBS phone system to ensure our computer facility will have the best possible communication links

to/from our users. We have upgraded the operating system twice during this

past year (A. 85, 4.0) and are now running under the most current one available. The Data Systems Development Group in coordination with the

individuals using the HP 1000 in the Center for Chemical Physics continue to

work towards propagating common automation techniques across data centers, to

promote standardization and integration whenever possible, and to reduce any

duplication of effort. Along these lines, we are extremely proud of the

increase in our library of available software, both from outside sources and

developed in-house. This new software is summarized below.

Software purchased or received from users groups

CDS Runtime Library Options

KSAM/1000

KERMIT

PRINT

MAIL

TEXED

DEBUG

(keyed sequential access)

(communications, file transfer)

(optional printing formats eliminating spooling)

(communication to and between users; SRD served as test site for this HP product)

(editor powerful in mixing text and tables)

(new improved version)

Software developed in-house:

o An automated database tape preparation procedure

o An automated major back-up system including an incremental back-up

with frequent protection of modified files only

o A Getkey-Setkey program for fast access of phone numbers, room

numbers, etc. of data center personnel

o A user log file with messages about down time, new utilities, etc.,

automatically announced at log on

o PT, a print program for all available printers, but specifically

designed for producing camera-ready copy of scientific documents

on the laser printer

o RDNBS and WRTAP , read and write tape routines, choice of tape drive,

and potential for writing 6250 bpi tapes

19
This office has kept pace with the general proliferation of microcomputers. In addition to the hardware we had available last year, we've

purchased IBM AT machines, a printer for the HP 110, memory for the XT, a tablet and mouse, and surge suppressors. Once again, the list of newly

available software is impressive and includes:

MICROSOFT C compiler

PASCAL compiler

PROFESSIONAL FORTRAN compiler

KERMIT (communications)

REFLECTIONS (terminal emulation program)

SCIENTIFIC DESK utilities

NORTON utilities

CHEMBASE (Molecular Design demonstration kit)

dBASE III

WORDPERFECT

Of these, the professional FORTRAN, dBASE III, and WordPerfect have become

de facto standard software at NBS.

We are presently in the process of purchasing an HP Vectra microcomputer

and are also converting our secretarial word-processing equipment to IBM XT

and AT machines with HP laserjet printers using WordPerfect.

We keep abreast of developments with the NBS Consolidated Scientific

Computing System (CS) 2 and have developed application programs running on it, as appropriate. Staff members in the office are proficient in using these

facilities, and we eagerly await the promised new operting system (NOS/VE) to see what enhancements it provides in the area of a full ASCII character set

and database management packages.

A newly developed long-range computer plan for Standard Reference Data

follows this section on computerization.

f

Publication Procedures

The Bedford Composition System for computer typesetting of our publications is operating smoothly. We continue to realize a reduction in

the amount of processing required in this office as well as a reduced turnaround time, and even publications from data centers outside NBS are processed with relative ease.

We have completed upgrading this composition system to Bedford's stateof-the-art Vision Network System. One immediate advantage is the Canon laser

printer (CX) which provides considerably better proof copy than the

printronix, and we have recently purchased additional type fonts in order to

produce camera-ready copy. Other significant advantages include individual

stand-alone workstations, each with a 36 -megabyte Winchester disk drive, the

ability to use IBM PC's as input devices, the acceptance of any ASCII PC

diskette input including files from such common word-processing systems as WordStar, MultiMate, and WordPerfect, and the integration of all components

via an enhanced ethernet connection.

20
The processing of many publications is streamlined by using the HP

laserjet printer associated with the OSRD Computing Facility to produce

camera-ready copy. As mentioned earlier, programs such as PT have been

developed to facilitate the processing of tables for output on the laser

printer. This is especially useful to users of the OSRD computer or of the

comparable machine in CCP.

Numerical Database Activity

Five new databases have been released in the NBS Standard Reference

Database Series.

NBS Standard Reference Database 7, EPSTAR, is an interactive FORTRAN

program to calculate data related to electron and positron stopping powers

for electrons in 285 materials and positrons in 29 materials for energies

from 10 keV to 20 GeV. Database 8, XGAM, is an interactive FORTRAN program

providing photon cross sections and attenuation for elements Z = 1 to 100 and

energies from 1 keV to 100 GeV. The DIPPR Data Compilation of Pure Compound

Properties, Database 11, provides the thermodynamic, physical, transport, and

environmental property data for 3^6 compounds of high industrial priority.

MIPR0PS, Database 12, includes interactive FORTRAN programs to calculate the

thermophysical properties of 12 fluids, and the JANAF Thermophysical Tables,

Database 13. provide a compilation of critically evaluated thermodynamic

properties of approximately 1 800 substances over a wide range of temperature.

In addition to the release of these five new databases, an important

development this past year has been the release of two of the databases in

the series in PC diskette version. STEAM (Database 10) and MIPROPS

(Database 12) are currently available in either magnetic tape or PC diskette

form. We anticipate increasing efforts in the area of preparation of PC

databases and are discussing alternatives concerning the distribution of

Standard Reference Data for personal computers.

The number of inquiries and orders for all of our databases continues to

rise steadily.

A complete listing of the present NBS Standard Reference Database Series

f ollows:

21
NBS STANDARD REFERENCE DATABASES

1 . NBS/NIH/EPA/MSDC Mass Spectral Database

(1986 Version)

2. NBS Chemical Thermodynamics Database

(NBS Tech Note 270)

3. *NBS Crystal Data Identification File

NBS Thermophysical Properties of

Hydrocarbon Mixtures (TRAPP)

7. Electron and Positron Stopping Powers

of Materials (EPSTAR)

8. X-ray and Gamma-ray Attenuation Coefficients

and Cross Sections (XGAM

)

9. Activity and Osmotic Coefficients of

Aqueous Electrolyte Solutions (GAMPHI)

10. **Thermophysical Properties of Water (STEAM)

11. DIPPR Data Compilation of Pure Compound

Properties

12. **Interacti ve FORTRAN Programs to Calculate

Thermophysical Properties of Fluids MIPROPS 1986

13* JANAF Thermochemical Tables

* Available from the JCPDS-International Centre for Diffraction Data,

1 66 1 Park Lane, Swarthmore, PA 19081. Phone: (215) 328-9^00.

** Also available in PC diskette version.

Also, we continue to press for the inclusion of our numeric files on on-line systems such as STN. Presently, the Mass Spectral Database, the

Chemical Thermodynamic Database, and the Crystal Data Identification File are resident on CIS, Mass Spec is also available on Questel, and the CISTI system

offers the Crystal Data Identification File.

We were pleased to be able to demonstrate many of our databases and

associated software at the Tenth International CODATA Conference in Ottawa in

July, as well as at both of the national American Chemical Society meetings

(New York, NY, and Anaheim, California).

Database Activities

Individual data centers continue to make great progress in their

database efforts and to work closely with DSDG to ensure standardization and

compatibility whenever possible.

One major commitment concluded this past year was the complete automation of the programs and files of the Crystal Data Center. Using the OSRD

Computer Facility, a specialized database management system was developed to

perform all of the necessary functions, including data entry, edit checking,

data editing, sorting, searching, and reporting. The system is debugged and

completely operational.

22
The other commitment is to the automation of the numeric data files for

the Atomic Energy Levels Data Center and the Atomic Transition Probabilities

Data Center. The specification and design of a computerized database system

of atomic spectroscopic data is complete, including the description of data

elements and their relationships and the design of the file structure.

Programs being developed for entry and validation of new data, editing of

existing data, viewing single records, specifying simple queries, and outputting results in intermediate format on either a terminal or a printer will

be available by the end of the year.

Reference Center Automation

We maintain current files of Reference Center holdings and JPCRD

articles, including property and material terms, on the OSRD computer

facility. This, in coordination with appropriate interfaces to the Bedford

Composition System for computer typesetting, continues to facilitate the

preparation of publication lists as well as the yearly indexes of the

Journal. Other automated activities associated with the Reference Center are complete such as a tracking system for the review and production processes of

publications in progress.

Outside Interactions

OSRD continues to interact extensively with outside groups who wish to

build and distribute our numeric databases, and staff members take initiative

in leading these efforts. Examples of cooperative efforts include working

with the Metal Properties Council, with DOE in building a Materials Database

System, with AIChE on the DIPPR project, and with such international groups

as CODATA and IUPAC. These activities continue to be very fruitful.

23
OSRD LONG-RANGE COMPUTER PLAN (August 1986)

The SRD Computing Facility and the machine servicing the data centers

in the Center for Chemical Physics provide computer resources for the majority of the in-house data centers and projects, as well as for the office

itself in carrying out such support functions as the preparation of manuscripts for publication via computer typesetting and the manipulation and

actual production of databases for distribution in magnetic form (e.g., tape,

disk). These two machines are by design being kept basically parallel in

capabilities, and often specific hardware and software items can be shared.

These computers are Hewlett Packard 1000's which in February 1985 were upgraded to the A-series machines. Each has 3 megabytes of memory, and together they have 1.9 gigabytes of mass storage. They service about 40 users,

15-20 simultaneously. It is our intent to maintain the compatibility between

these two computers.

Presently these two HP machines are providing stable and well-tested

computer resources for our users. They are near state-of-the-art, and

considerable effort has been expended to accustom the scientists to the

operating environment and to develop tools and systems for auxiliary

functions such as back-up, file transfer, preparation of camera-ready copy,

etc. Basically, these two machines are doing what the users want.

We feel, therefore, that with minor modifications such as the addition

of memory and mass storage, as well as some new software, the combination of

resources available will be adequate for the next two years. This is in

concurrence with the February 1989 date of amortization for this equipment.

Anticipating the acquisition of a new machine in FY 89 and knowing full-well

the lead time required in a procurement of this size, the preliminary planning process for a major upgrade needs to be begun now.

Our present thinking in considering the alternatives for our longrange plans is based on realistic and cost-effective technology today. We

fully realize that as advances such as CD-ROM and networks of ATs become more accessible and well-developed, we will need to modify and enhance the premises set forth in this paper.

In considering a major change of computer resources, three alternatives

were outlined:

1 . Using the CS2 (NBS Central Computer Facility)

2. Providing each individual scientist involved in the SRD program with

a personal microcomputer

3. Upgrading our two present minicomputers
Weighing the pros and cons of each of these radically different computer

environments requires the preparation of a rudimentary list of the general

types of uses made of the present computers. They include the following:

o automation of data center activities

o building, maintenance, and networking of databases, both

numeric and bibliographic

o shared access to data by multiple centers

o preparation of manuscripts and tables for publication

o preparation of databases and software for distribution to users via

on-line networks or in transportable media

Using this list, it becomes evident that the option of upgrading our two

present minicomputers is the most desirable alternative. A few sentences

about the other alternatives are in order.

The present NBS Central Computer Facility is the Cyber 205 with a Cyber

855 front end. It does not support full ASCII, which makes it virtually

impossible to do much of our database development. Plans concerning availability of this capability are uncertain, at best. Furthermore, the systems

personnel on our HP computers are more familiar with the scientific requirements of the users and are able to provide individualized assistance and

attention. Finally, our users have experienced slow response time when

accessing the Cyber interactively, and, indeed, often cannot get a port.

Although we will have as many personal computers available as our users require/request , having those as our sole computer resources is not feasible

at this time. Certain databases such as that of the Crystal Data Center are

too large to be accommodated by personal computers with today’s technology.

The need for some databases to have shared access also makes individual

computers unattractive, and the frequency with which these databases are updated makes it impractical to maintain them on individual machines.

Finally, SRD's tape distribution procedures would not presently be feasible

from solely AT's.

These two alternatives, the Cyber mainframe and individual personal

computers, will certainly be used for specific applications, whenever appropriate. For the major computer resources for the Standard Reference Data

program, however, we believe the recommended course is to replace the present

two HP 1000 minicomputers with one upgraded central computer facility to serve OSRD and the data centers. In this upgrade, we will be looking for a better machine with such capabilities as

o 32 bit word (for precision and accuracy)

o 8 megabytes of memory (to handle larger, more sophisticated

programs)

25
o 3~4 gigabytes storage (to handle an increased number of

applications and larger databases)

o 40-50 simultaneous users

o fourth-generation languages and a choice of the next generation

database management packages suitable for the handling of our numerical databases

o more available software so not as many independently written

programs are needed

o enhanced features in such areas as graphics

o state-of-the-art capabilities in the preparation of output to

be used as camera-ready copy

o a smooth transition from existing hardware and software conventions

In addition to the Hewlett Packard SPECTRUM machine, we will consider the VAX

8700, the IBM 4300 or 4400 series, the Concurrent 3250, and the comparable

Prime or Wang machines.

The above list is cursory. As a first step in the implementation of

this long-range plan, we propose to have a detailed outline of general specifications and requirements by mid-FY 87. By that time, we will have personally talked with the data centers and will have jointly assessed what

capabilities are needed. By this target date, we will also have canvassed

potential vendors to determine possible options, including common and unique

features of each, as well as costs. Our plan will be updated and made more specific at that time.

This long-range planning document needs to address one more item

that is, the Bedford Composition System which is jointly maintained by OSRD

and IRSD. This was upgraded to the state-of-the-art Meteor System less than

six months ago. Our contract with Bedford will ensure that we maintain the

most current software. The minor procurement of additional type fonts and

characters will allow more complete flexibility in preparation of camera- ready copy off the laser printer. Other increased capabilities in the long

term include ability to easily transfer files from available word-processing

packages (e.g., WordMarc, WordStar, WordPerfect, etc.) and direct communication links into the system and to the videocomp at GPO.

26
PHYSICAL DATA - DATA CENTERS AND PROJECTS

DATA CENTERS

ATOMIC COLLISION CROSS SECTION DATA CENTER

Jean W. Gallagher, Director

Center for Basic Standards

The Center’s aim is to compile, evaluate, and disseminate data

concerning electron and photon collisions with atoms, simple molecules, and

ions and low energy heavy-particle collisions. Emphasis is given to electron

collisional excitation and ionization, heavy-particle energy transfer,

photoionization, and photofragmentation.

In the past year the Center has collaborated with a number of visiting

scientists to produce evaluated data publications. Work concentrated on completion of a major review article for Physics Reports entitled

"Collisional Alignment and Orientation of Atomic Outer Shells. I. Direct

Excitation by Electron and Ion Impact." An evaluated compilation on photoionization and fragmentation of molecules is being completed. Work

continues on an in-depth review of measured cross sections for electronimpact optical excitation functions for atoms and atomic ions. The Center is

contributing to the preparation of a review entitled "Near-Threshold ElectronMolecule Collisions: Theory and Experiment," and is participating in a critical survey of data on the spectroscopy and kinetics of ozone in the

upper atmosphere. In a collaboration with the Controlled Fusion Data Center

at Oak Ridge National Laboratory, work continues on the update to "Atomic

Data for Controlled Fusion Research."

Approximately 1100 numerical data files have been entered into the

Atomic Collisions Data Base. These are being used to prepare figures

supporting the Center's review activities. Programs are being developed to

provide an online enquiry capability.

Plans for the coming year include beginning two new projects: a second

part of the review on collisional alignment and orientation parameters and an evaluated compilation of cross sections for photoionization of atomic ions.

The possibility of a collaboration with the Ion Kinetics and Energetics Data

Center on an evaluated compilation of ion-molecule reaction rates is being

explored

ATOMIC ENERGY LEVELS DATA CENTER

W. C. Martin, Director

Center for Radiation Research, NBS

The Center compiles, evaluates and disseminates data on energy levels

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

data are essential in such areas as plasma diagnostics, laser physics, and

astronomy.

27
Our new energy-level compilations for the 235 spectra of the iron-group

elements potassium through nickel ( Z= 1 9—28 ) were published in a one-volume

supplement to the J. Phys. Chem. Ref. Data. We completed and published the

most extensive compilation of data for (forbidden) magnetic-dipole

transitions ever carried out. The data include 1660 predicted wavelengths

and transition probabilities (10 nm to 26 mm) for atoms and ions of the

elements beryllium through molybdenum. These tables will be used extensively

for diagnostics and analysis of radiation from laboratory (tokamak, etc.) and

astrophysical plasmas. We have completed critical evaluation and compilation

of the energy-level data for more than half of the 42 spectra of molybdenum,

an element of special interest for tokamak-discharge diagnostics. A separate

compilation giving wavelengths and energy-levels classifications for the

spectra of Mo^

+ through Mo^ 1

is almost ready for submission for publication.

We also collaborated with a Japanese group on a similar compilation for

spectra of the nickel ions Ni° + through Ni^ + (manuscript in preparation).

We are critically reviewing and compiling data on energy levels for the

spectra of sulfur and chlorine. The results of new calculations, theoretical

interpretations, and measurements stimulated by our reviews are being

included in these compilations.

We monitor the literature on atomic energy levels, wavelengths,

wavef unctions , etc., and the resulting reference files and published

bibliographies are used by a wide clientele. We plan a fourth supplement to our Bibliography on Atomic Energy levels Level and Spectra, covering the

period from January 1984 through December 1987. (A. Robey, R. Zalubas)

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 radiative transition probabilities for atoms and atomic ions. These data are essential in such areas as plasma modeling and analysis, including fusion

research, as well as laser physics and astrophysics.

The comprehensive compilation of atomic transition probability data for

allowed lines in the elements scandium through nickel is close to completion,

but some work remains on evaluating and tabulating data on forbidden

transitions in these elements and on transitions in the Be and He

isoelectronic sequences. A book "Spectroscopic Data for Iron," assembled

from existing NBS-NSRDS data compilations, was published as Volume IV of the

ORNL series of books "Atomic Data for Fusion" and was widely distributed

among the magnetic fusion community. A second book containing spectroscopic

data for Ti and Ni ions is in preparation. A similar special compilation of

data for higher ions of Ni, which includes atomic energy level diagrams, is

in preparation in collaboration with scientists of the Japan Atomic Energy

Research Institute.

Future plans call for completing the compilation of transition

probabilities for scandium through nickel, at which point our work will shift

to the light elements hydrogen through neon, as well as selected heavy

elements (such as Kr and Zr). It is also planned to complete work on both

input and output capability for the bibliographic database system. Input of

28
references on atomic transition probabilities will be initiated. Long-range

plans include the design and development of a computerized database of

critically evaluated data on atomic spectroscopic quantities.

FUNDAMENTAL CONSTANTS DATA CENTER

Barry N. Taylor, Director

Center for Basic Standards, NBS

The Center provides a centralized source of information on the fundamental physical constants and on closely related precision measurements. It

participates in the periodic development under the auspices of CODATA 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. The Center also

publishes a quarterly preprint and reprint newsletter entitled "Preprints on Precision Measurement and Fundamental Constants" or PMFC; participates in the

organization of conferences relating to the precision measurement-fundamental

constants (PMFC) field; administers the NBS Precision Measurement Grant

program; and participates in the work of various committees in the PMFC

field.

The major activity of the Center during FY 86 involved working towards

the completion of the 1986 least-squares adjustment of the constants. The

set of best values resulting from this adjustment will replace the now nearly

obsolete set resulting from the 1973 adjustment. The 1986 effort, like its

1973 predecessor, is being carried out by B. N. Taylor in collaboration with

E. R. Cohen, Rockwell International, and under the sponsorship and guidance

of the CODATA Task Group on Fundamental Constants. (Dr. T. J. Quinn, Deputy

Director of the International Bureau of Weights and Measures, is current Task

Group Chairman.) As part of this effort, a first draft was nearly completed

of a document entitled "Recommended Consistent Values of the Fundamental

Physical Constants, 1986 , Report of the CODATA Task Group on Fundamental

Constants, March 1986 ." Additionally, the Center hosted a meeting of the

CODATA Task Group on Fundamental Constants under the guidance of its chairman, just prior to the 1986 Conference on Precision Electromagnetic Measurements held 23-27 June 1986 at NBS Gaithersburg.

The principal focus of the Center during FY 87 will be the completion

and publication of the 1986 least-squares adjustment; it is expected that a CODATA Bulletin giving the new set of recommended values will be published in

late 1986 and that a more detailed document will be submitted for publication

to the Journal of Physical and Chemical Reference Data no later than April

1987 .

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. Published

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

29
and to permit the determination of a wide range of molecular properties. One

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

molecules

In January a paper entitled, "Recommended Rest Frequencies for Observed

Interstellar Molecular Microwave Transitions - 1985 Revision" was published in J. Phys. Chem. Ref. Data. This review provides the most

accurate transition frequencies available for the 59 known interstellar

species. It contains about 25^5 transitions for 11^ isotopic forms of these

species. Also included are 1723 transitions whose molecular source is

unidentified

Near the end of the year we plan to complete a review on the microwave

spectra of hydrocarbons as part III of the series "Microwave Spectral

Tables." This will contain critically evaluated rotational spectra and

molecular constants, e.g. rotational constants, dipole moments, for all

species with empirical formula C

x Hy.

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 as well as transport data pertaining

to the penetration of radiation through bulk matter.

Activities during the past year include the following: (a) Through the

synthesis of various theoretical approaches, a method has been developed for

the accurate evaluation of the bremsstrahlung spectrum produced in Coulomb

interactions between electrons and atoms. Extensive tabulations of these

cross sections have been completed for all elements with atomic numbers Z = 1 to 100, for electron energies between 1 keV and 10 GeV. The results have

been published in two articles in technical journals, and a computer-readable

tape of bremsstrahlung cross sections has also been prepared. (b) A

predictive algorithm has been further developed which generates photon

scattering, absorption, and pair-production cross sections, as well as attenuation coefficients, for any compounds of specified composition. This

algorithm has been incorporated into NBS STANDARD REFERENCE DATABASE 8 (X-ray

and Gamma-ray Attenuation Coefficients and Cross Sections) issued by the

Office of Standard Reference Data. (c) The energy-loss cross sections for

light-charged particles compiled in the Data Center have been used to develop

NBS STANDARD REFERENCE DATABASE 7 (Electron and Positron Stopping Powers of

Materials) issued by the Office of Standard Reference Data. (d) Preliminary

tables have been prepared of proton stopping powers and ranges from about

200 materials in the energy 1 keV to 1 GeV. These tables were generated

using Bethe's stopping power theory above, and experimental data below,

~1 MeV.

30
PROJECTS

SPECTROSCOPIC PROPERTIES OF EXCITED ELECTRONIC STATES OF SMALL POLYATOMIC

TRANSIENT MOLECULES

Marilyn E. Jacox

Center for Chemical Physics

During the first year of this two-year project, all of the relevant

files on the ground-state vibrational energy levels of transient molecules and

on the scientific literature pertaining to transient molecule spectroscopy

have been transferred to a new, more efficient computer system and have been

kept current. The format of the tables of electronic spectral data for

polyatomic transient molecules possessing from 3 to 6 atoms has been planned.

Data entry is complete for ^6 molecules. All of the references have been

searched and entered in the final files, together with part of the data, for

105 additional molecules.

The above search has, with a few exceptions, focused on the literature

of optical spectroscopy. Before the data are published, the literature on

the photoelectron spectroscopy of small molecules will also be surveyed, in

order to add further information on the electronic energy levels of small

polyatomic molecular ions.

A detailed assessment has been made of typical magnitudes of shift in

the electronic band origins and excited-state vibrational spacings associated

with valence transitions of small molecules isolated in rare-gas and nitrogen

matrices, compared to the gas-phase values. This assessment, which includes

diatomic as well as polyatomic molecules, will be summarized in the final

electronic energy data compilation, in order to provide guidelines for users

who need to estimate the positions of gas-phase band origins for which only

matrix isolation data are available.

31
CHEMICAL DATA - DATA CENTERS AND PROJECTS

DATA CENTERS

AQUEOUS ELECTROLYTE DATA CENTER

David Smith-Magowan, Director

Center for Chemical Physics, NBS

The Center provides, to users in the scientific and industrial communities, critically evaluated data on the physical and chemical properties of

aqueous electrolyte solutions, including activity coefficients, excess enthalpies, heat capacities and volumes, solubilities, EMF, viscosities,

conductivities as well as others. It also provides techniques for the correlation and estimation of these properties and provides information/advice in

response to requests by mail and telephone.

The technical activities of the Center are closely coordinated with the

Chemical Thermodynamics Data Center, with both units participating in the

maintenance and development of the bibliographic and abstract archives.

These centers also share computer facilities.

The thermodynamic properties of calcium chloride solutions have been

correlated as functions of temperature and composition. Values for excess Gibbs energies, enthalpies, and heat capacities have been evaluated for

concentrations from 0 to 1 1 molal between temperatures of 298 and 373 K.

These results are being published in the CODATA Thermodynamic Tables.

Extension to higher temperatures and inclusion of a pressure as an independent variable are underway using an extension of Pitzer’s approach.

A project for DIPPR to prepare reference data on the thermodynamic

properties of aqueous electrolyte systems as a function of temperature for

industrial use is getting underway.

Gibbs energies of formation for 30 substrates that are interconverted in

the Krebs metabolic cycle (the principal energy producing pathway in aerobic

organisms) have been evaluated by an analysis of the enzyme-catalyzed

equilibria that comprise the cycle. This is the first study in over 25 years

to integrate the equilibrium data for such an extensive network, and for many

of the compounds studied, these are the first reference-quality values in

aqueous solution to be evaluated.

CHEMICAL KINETICS DATA CENTER

J. T. Herron, Director

Center for Chemical Physics, NBS

The Data Center is responsible for the compilation, evaluation, and

dissemination of data on the kinetics of elementary chemical reactions. The

primary field of activity is gas phase reactions of neutral species. The

Center maintains computer files on combustion-related gas-phase reaction rate

data published since 1971, and provides critical evaluations of selected

parts of that data base. It maintains files of archival publications and

prepares critical evaluations in the area of stratospheric chemistry.

32
A monograph on combustion chemistry entitled "Chemical Kinetic Data Base

for Methane Combustion" has been submitted to JPCRD for publication. It

contains data on 235 reactions.

Data have now been evaluated for all possible reactions of all possible

species involved in the combustion of the C

1 to C^ alkanes, and methods for

extrapolating these data in temperature and pressure have been prepared. The

data cover 563 elementary chemical reactions.

Work has started on the extension of the combustion data base through the

evaluation of the reactions of atomic and free radical species. The first

reactive species to be considered is atomic oxygen. An evaluation of the

reactions of atomic oxygen with unsaturated organic compounds has been

carried out and will be submitted to JPCRD.

The compilation of chemical kinetic data for combustion chemistry, which

consisted of several distinct files set up at different times, has been put

into a common format. This compilation is a much larger data base than the

comparable evaluated data base, containing data on upwards of 1700 elementary

reactions. This is the core data base that will be used for development of a general data base containing data on all gas phase chemical reactions. This

task involved the entry of data published between 1977 and 1982, and the

reformatting and further annotation of data previously abstracted and

published as NBSIR 81-2254 (1981), which covered the literature published

between 1971 and 1977.

The center continues to provide support to the NASA stratospheric

chemistry program. Robert Hampson was one of the authors of the recently

released report to Congress which warned of the consequences of a global

warming trend. The role of trace gases in promoting the greenhouse effect means that trace atmospheric-constituent chemistry is of great importance.

For that reason we are initiating a new program with NASA support to

reconsider the existing data base.

In addition, evaluation activities in the area of halogen chemistry have

continued, including participation on the NASA Panel for Data Evaluation.

CHEMICAL THERMODYNAMICS DATA CENTER

Malcolm Chase, Director

Center for Chemical Physics, NBS

The Center provides the chemical process and related industries with

critically evaluated thermodynamically consistent data which can be used to

establish the equilibrium constants and heats of reaction for important

chemical reactions. These critically evaluated data also are used in the

design and interpretation of research in physics, chemistry, biochemistry,

geochemistry, environmental science, metallurgy, and other fields where

chemical interactions are important. The Center provides data describing the

change in the chemical properties of substances as well as bibliographic

reference services on thermochemistry. In particular, the Center provides

enthalpies and Gibbs energies of formation, entropies, C

p in the standard

state at 298.15 K and 1 bar, and enthalpies of formation at 0 K for inorganic

substances and simple organic substances, and to a more limited extent,

transition properties and thermal functions. The publication "The NBS Tables

33
of Chemical Thermodynamic Properties" (1982) represents a major activity of

the Center. It lists 26,000 data values pertinent to 14,000 substances. The

experience gained in this work is now being applied in an international

cooperative program under the auspices of CODATA.

The Center is cooperating with four others to design an ongoing system

for evaluating thermodynamic data. Together they have produced a set of

prototype tables. These tables, covering a number of compounds of calcium

and some auxiliary substances, serve two purposes. One, they demonstrate the

feasibility of producing chemical thermodynamic tables using decentralized

highly-automated cooperative activities of a number of data centers in accordance with the system outlined in CODATA Bulletin No. 47, "A Systematic

Approach to the Preparation of Thermodynamic Tables.” Two, they provide a model for a new generation of tables. These tables will be published by

CODATA and made available for review and comment by the thermochemical community.

In another CODATA-related activity, the monograph on the CODATA Key

Values has been prepared for publication. A paper on the reaction catalog

for rubidium compounds is also in press.

Each year the Center surveys the thermodynamic literature and extracts

pertinent data. These go into its master index of thermodynamic measurement.

This information is published annually as the Inorganic Section of the

Bulletin of Chemical Thermodynamics.

The Center has made a major effort in the further development of data

center techniques. The major purpose is full automation of the Center's data

collection activities, for efficiency, flexibility, and effective cooperation

with other data projects. A standardized procedure has been established for

entry of bibliographic data and for the extraction of data from experimental

papers. Programs have also been implemented for processing of thermochemical

data and thermal functions, as aids in the data evaluation process.

The JANAF Thermochemical Tables will now be prepared as part of the

activities of the data center. These cover 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, Al, 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.

A revised and updated comprehensive edition of the JANAF Tables is in

press as a Supplement to the Journal of Physical and Chemical Reference Data.

34
FLUID MIXTURES DATA CENTER

Neil A. Olien, Chief

Thermophysics Division

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 wide ranges of temperature, pressure,

and — in the case of the mixtures — mole fractions. A strong element in all

of the work is the production of computerized data bases which are then

disseminated by OSRD and other organizations.

A computer package called MIPROPS has been completed and documented

which includes all of the fluids of "Thermophysical Properties of Fluids - I"

and "Thermophysical Properties of Fluids - II." The package therefore

calculates properties for hydrogen, helium, nitrogen, oxygen, argon, ethylene,

nitrogen trifluoride, methane, ethane, propane, isobutane, and normal butane.

The package will be available from OSRD in the fall of 1986 in standard tape

version and on microcomputer disk, which is designed to be compatible with

most personal computers.

A paper giving evaluated data for carbon monoxide equilibrium properties

is complete and published, a paper on methanol is nearing completion, and a paper on the transport properties of argon is in JPCRD review.

The predictive computer code SUPERTRAPP is in the final testing stage.

When test and validation have been completed, it will be made available on magnetic tape through OSRD. It will replace the current version of the TRAPP

computer package. This should take place in late 1986 or early 1987.

Future plans include theoretical studies leading to the development of new mixing rules, completion of a computer package called DDMIX, critical

evaluations of the properties of benzene and toluene, and completion of the

corresponding-states studies for the methane-ethane system.

ION KINETICS AND ENERGETICS DATA CENTER

Sharon G. Lias, Director

Center for Chemical Physics

The aim of the Data Center is to compile, evaluate, and disseminate data

on ionization and appearance energies of ions from neutral precursor

molecules, the heats of formation of the resulting molecular and fragment

ions, and on the rate constants for reaction of those ions with molecules.

In the past year the Data Center has concentrated on completing a major

publication, a compilation of evaluated heats of formation of more than 5,000

positive and negative ions which will include evaluated ionization energy and

35
electron affinity data. Work during the year on this project included

addition of all the data which had appeared in the literature during the

years 1981-1986 (i.e. data on approximately 1400 species). A review of the

field, to be included as introductory textual material, has been written, and

ink drawings of the recently-added compounds are now being prepared. The

publication will be submitted to the Journal of Physical and Chemical

Reference Data on or before January 1, 1987.

The data base for the 1984 Data Center publication of 780 evaluated gas

basicities/proton affinities of neutral molecules was brought up to date

during the past year by the addition of all the data which appeared in the

literature since the cut-off date of the original publication (1984). New

data for 234 species were added, and some of the values of proton affinities

were re-evaluated as a result of the appearance of better experimental or theoretical data.

Plans for the coming year include initiation of a project on the

evaluation of rate constants for ion/molecule reactions in collaboration with

the Atomic Collision Cross Section Data Center (CBS), the Jet Propulsion

Laboratory, and the Air Force Geophysical Laboratory.

MOLTEN SALTS DATA CENTER

George J. Janz, Director

Rensselaer Polytechnic Institute

Troy, New York

The Center compiles, evaluates, and disseminates data on thermophysical

properties of molten salt systems. Properties covered include density,

electrical conductivity, viscosity, surface tension, and selected

thermodynamic properties including the eutectic points of mixtures.

Recommended values for properties of an extensive list of single and

binary molten-salt systems have been published in the Journal of Physical and

Chemical Reference Data. A concise updated summary publication in equation

form has been prepared. At the same time, the data files of the Center are being automated. This automation will assist with the preparation and

publication of this summary publication and simplify future updating.

Efforts are also underway to produce interactive automated products. A

searchable comprehensive file of eutectic points has been completed. Other

automated files to give numerical data for density, conductivity, viscosity,

and surface tension are being prepared. The data center is utilizing the

Stanford SPIRES database-management system.

36
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. The Center is also working with the CODATA Task group on Chemical

Thermodynamic Tables in their current work on iron and its compounds,

especially in connection with the oxides of iron.

Some recent activities have centered about properties of geologic

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

RADIATION CHEMISTRY DATA CENTER

Alberta B. Ross, Director

Radiation Laboratory, University of Notre Dame

Notre Dame, Indiana

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

parameters and related data on chemical reactions initiated by the interaction

of ionizing and photon radiation with matter. Emphasis is placed on those

reactions occurring in aqueous and liquid media.

Support of the Center is shared by OSRD and the DOE Office of Basic

Energy Sciences.

A critical review on triplet-triplet absorption spectra data is in

press, and a review on kinetic data for transients in aqueous solution has

been submitted for publication. Other data compilations in progress include:

intersystem-crossing quantum yields, one-electron reduction potentials involving radicals in aqueous solution, and rate constants for transients from

water.

Several programs for automation of the Center are underway. These

include programs to produce and prepare for publication tables of data indexes

and reference lists. Programs for on-line searching of numerical data files

are also being developed.

Publication of the biweekly and cumulative bibliographies is being

continued.

37
THERMODYNAMIC RESEARCH CENTER

K. N. Marsh, Director

Texas A&M University

College Station, Texas

The Center provides 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 has continued its work on the thermodynamic properties of

organic substances containing the atoms C, H, and 0 in the C-| - C^ range. A substantial number of major industrial products and intermediates is included

in this group. Entropies and enthalpies for the condensed phases of all

substances in the group for which low-temperature heat-capacity data are available have been gathered and evaluated. A paper has been published in

JPCRD. In another part of the same project, ideal-gas thermal functions have

been prepared for those molecules in the group for which sufficient data are available. A paper is in press. A third portion of the work involves the

thermochemistry of these substances. Available enthalpies of reaction

(primarily enthalpies of combustion) and equilibrium constants have been

evaluated. These are being combined to provide formation properties and

ideal-gas and condensed-phase thermal functions for as many substances as possible.

The Center also prepares the section on organic compounds for the

Bulletin of Chemical Thermodynamics which is published annually.

PROJECTS

DATA ON AQUEOUS ELECTROLYTES

R. Wood

University of Delaware

Newark, Delaware

Source of Support: NSF

This project is closely coordinated with the work of the Aqueous

Electrolyte Data Center. It is concerned with the evaluation, correlation,

and prediction of data on the thermodynamic properties of aqueous electrolyte

solutions. Methods for the computerized transfer of data files are also

being investigated.

A primary objective is the development of techniques for the evaluation

of data for solutions over a range of temperatures and for solutions

containing two or more electrolytes. An extension of Pitzer's method for

mixtures has been developed as has a 3“dimensional spline fit for hightemperature systems where pressure must be taken into account along with

temperature and concentration. Data on CaCl 2 solutions up to 325°C are being

evaluated

38
OSRD Database 9, GAMPHI, which gives the activity coefficients of

aqueous electrolyte solutions at room temperature has been rewritten to run

on a microcomputer and has been extended to work for solutions containing two

or more electrolytes.

CHEMICAL THERMODYNAMIC PROPERTIES OF POLYCYCLIC AROMATIC HYDROCARBONS

R. Alberty

Massachusetts Institute of Technology

Cambridge, Massachusetts

Source of Support: DOE

Tables of standard chemical-thermodynamic properties of polycyclic

aromatic hydrocarbons are being calculated from the best available data and

extended to higher temperatures and higher carbon numbers by use of the

Benson method. These tables for the ideal gas phase are to cover 298 K to

3000 K because of the importance of these data in understanding soot formation in flames and the high-temperature vaporization of graphite. As the

number of 6-member rings increases, the number of different structures with

the same number of carbon atoms increases and the number of isomers in- creases. Where isomerization occurs isomer-group thermodynamic properties

and distributions within isomer groups are to be calculated. At fixed hydrogen partial pressures, polycyclic aromatic hydrocarbons with the same numbers

of carbon atoms become isomers, and therefore it is of interest to calculate

chemical thermodynamic properties for these enlarged isomer groups.

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 behavior in the

critical region.

A revised and extended scaled equation of state consistent with the

predictions of the renormalization-group theory has been developed and

applied for the preparation of reference data in the critical region for

several fluids. A new technique which permits an automatic transformation

from a scaled formulation to a classical formulation without an ad hoc crossover function is being developed.

Representative equations for the transport properties of fluids that

include a characterization of the singular behavior of these properties near

the critical point consistent with the mode-coupling theory of critical

dynamics have been developed. These were applied to the preparation of

releases on the viscosity and thermal conductivity of water and heavy water

for the International Association for the Properties of Steam.

39
EQUILIBRIUM AND TRANSPORT PROPERTIES OF POLYATOMIC GASES AND THEIR MIXTURES

AT LOW DENSITY

J. Kestin, E. A. Mason

Brown University

Providence, Rhode Island

Source of Support: NSF

The investigators have devised techniques to determine the intermolecular

potentials for simple molecules from thermodynamic data. In a previous

project, these techniques were used to derive definitive data for the

thermodynamic and transport properties of the noble gases and their mixtures

at low densities. The results of this work have recently been published.

The techniques are being applied to the eleven gases; N

2

, C> 2 , CO, NO,

CH^ , CFjj, SF^, C02

, N

2

0, C

2 , C2 Hg , to the 55 mixtures they form among

themselves and the M mixtures these gases form individually with the

noble-gas set Ne, A r, Kr, Xe. Correlations are being carried out for the

viscosity, second virial coefficient, isotopic and binary diffusion

coefficient, thermal diffusion factor, and thermal conductivity from

100-3000 K at atmospheric pressure.

INTERNATIONAL CENTER FOR THE SYSTEMATIC CORRELATION AND DISSEMINATION OF THE

TRANSPORT PROPERTIES OF FLUIDS

J. Kestin

Brown University

Providence, Rhode Island

Source of Support: NBS

This project supports the Center for the Systematic Correlation and

Dissemination of the Transport Properties of Fluids. The Center was established to coordinate the work of the groups associated with the

Subcommittee on Transport Properties of Commission 1.2 (Thermodynamics) of

the International Union of Pure and Applied Chemistry (IUPAC).

The Subcommittee concerns itself with topics of international scientific

or technical significance requiring agreement, regulation, standardization,

or codification in some aspect of pure or applied chemistry. Present

activities fall into three projects: 1) Definitive correlation of the

transport properties of gases with emphasis on data for the chemical industry;

2) Creation of an internationally available data bank of recently published

or still unpublished experimental data on transport properties; and 3)

Formulation of standards of viscosity and thermal conductivity in

cooperation with the standards institutions of Japan, the United States, and

the Federal Republic of Germany.

There are 10 international cooperating centers for this work: France (1),

FRG (3), Japan (1), Norway (1), UK (2), USA (2).
NEW METHODS FOR THE DETERMINATION OF AN EQUATION OF STATE FOR MIXTURES OF

NITROGEN-ARGON AND OXYGEN AND OF AIR

R. T. Jacobsen

University of Idaho

Moscow, Idaho

Source of Support: NSF

Formulations for the thermodynamic properties of the individual fluids

and for air have been prepared using a common formulating technique.

Although the formulations for the individual fluids can be used to provide a formulation for air considered as a mixture of the three in the gas phase,

this technique is less successful in calculating phase equilibria. The

mixture properties in the critical region are also a problem. Corresponding

states and other techniques are being evaluated as methods to solve these

problems and to develop an accurate wide-ranging formulation for air.

GIBBS ENERGIES OF FORMATION OF KREBS' CYCLE AND RELATED COMPOUNDS

S. L. Miller

University of California, San Diego

La Jolla, California

Source of Support: NSF

This project is intended to determine the Gibbs energies of formation of

the compounds of the Krebs' cycle and compounds related to this cycle. The

enthalpies of formation and the entropies will also be estimated where

possible. The method will use the enzyme equilibria in the literature

together with the available third law Gibbs energies of formation.

Preliminary work on this set of equilibria indicates that very accurate AG^'s

(± 0.4 kJ) can be obtained for many of these compounds. All the available

equilibrium constants and third law AG^'s will be examined and used to obtain

a reliable set of AG^., AH^> and S° for these compounds.

It is expected that useful rules can be obtained for estimating of the

Gibbs energies of various reactions as soon as a basic set of accurate Gibbs

energies of formation is obtained. The use of such rules will allow us to

estimate the AGf 's for a large number of organic compounds useful to

biochemists, organic chemists, and industrial chemists.

The work is being carried out cooperatively with the Aqueous Electrolyte

Data 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.

41
Currently, NBS is involved directly with two DIPPR activiti-es. One is

the preparation of automated products for the DIPPR Data Prediction Manual.

This manual contains a variety of methods for predicting or estimating various types of data needed in the chemical process industry. These automat-ed

methods currently involve computer algorithms suitable for making the necessary calculations, but the ultimate goal is preparation of an interactive

computer program for prospective users.

The other activity is a project to prepare evaluated data on the

thermodynamic properties of aqueous solutions over a range of temperatures.

This work is being carried out at the Aqueous Electrolyte Data Center.

A handbook on aqueous electrolyte solutions for engineers has recently

been published. This handbook provides data, estimation techniques,

references, and theoretical background for a range of technical problems an engineer might be expected to face. It is similar to the Data Prediction

Manual but is focused on aqueous electrolyte systems.

PROPERTIES OF POLAR FLUIDS

L. Haar, J. M. H. Levelt Sengers, and J. S. Gallagher

National Bureau of Standards

Gaithersburg, Maryland

Source of Support: NBS

A model for the thermodynamic surface of polar mixtures is being

developed as an expansion about a physical model. An important advantage of

this approach is that values for the molecular parameters for the model

afford a means of establishing the thermodynamic consistency between the

various sets of measurements. ( A major limitation to accuracy for any

correlation of thermodynamic data are inconsistent data, even for pure

fluids). The expansion terms are so constructed that the formulation reduces

to the very accurate existing surfaces for the pure components at the

concentration limits.

The model is being applied to the mixture of H

2 0 and C0 2

.

Results to date include fits to the pure components and the derivation

of the appropriate molecular parameters for these. Fits on isotherms now are being made to PVT measurements to obtain values for cross-interaction molecular parameters for each set of mixture measurements. In the analysis, special attention is paid to the second virial coefficient for the cross interaction. Fortunately, very accurate measurements exist for values of excess enthalpy for dilute mixtures. Thus not only is it possible to

intercompare sets of PVT measurements, but also compare them with enthalpy

measurements, a different kind of measurement.

The task of selecting a data base for the global fits should be completed

by the end of this fiscal year. A number of the terms in the expansion have

been determined by the condition that the formulation reduce to the existing

formulations for the pure component at the concentration limits.

42
CRITICAL EVALUATION OF HIGH -TEMPERATURE KINETIC DATA

N. Cohen

Aerospace Corporation

Los Angeles, California

Source of Support: DOD and NBS

This project compiles and disseminates evaluated data sheets describing

the high-temperature kinetics of selected chemical reactions found to occur

in rockets and jets. The data sheet format is now firmly established. A total of 79 data sheets have been compiled to date. Major categories covered

are: the H

2 -O2 system, hydrocarbon oxygen systems, hydrogen-halogen systems,

metal-oxygen systems, C>2 energy-transfer processes, haloalkene-C^ systems, and

NH^-02 systems.

PROPERTIES OF TRANSITION METAL COORDINATION COMPLEXES

M. Z. Hoffman

Boston University

Boston, Massachusetts

Source of Support: DOE

This project is developing four data compilations related to transition

metal coordination complexes. Specifically, the four compilations will be:

1) Optical absorption spectra of excited states, coordinated radical species,

and systems in unusual oxidation states; 2) Photophysical and photochemical

parameters; 3) Rate constants of excited-state electron-transfer reactions;

and 4) Rate constants of excited-state energy-transfer reactions.

The format of the tables is now well established, as are the criteria

for critical evaluation. Effort is being placed during the next quarter on entering Ru data. This should bring Ru data to approximately 67? completion;

some other elemental groups are now at the 80-90? level.

BINARY VAPOR-LIQUID EQUILIBRIUM DATA FOR LIGHT HYDROCARBONS WITH METHANE

K. E. Starling

University of Oklahoma

Norman, Oklahoma

Source of Support: DOE

This project will develop a critical compilation of binary vapor-liquid

equilibrium (VLE) data for light hydrocarbons with methane. A literature

survey of available VLE data for binary mixtures of methane with hydrocarbons

up to n-decane will be conducted. Thermodynamic consistency tests will be

performed to detect erroneous data.
MATERIALS PROPERTIES DATA CENTERS AND PROJECTS

DATA CENTERS

ALLOY PHASE DIAGRAM DATA CENTER

J. B. Clark, Director

Institute for Materials Science and Engineering, NBS

The Alloy Phase Diagram 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 for Metals. The Bulletin, now a bimonthly publication, has rapidly

become the prime source of evaluated phase diagrams. Computer graphics

software for phase diagrams has been developed and is used to help produce

the Bulletin, as well as for input of data to the database.

A vigorous evaluation program for titanium systems, with support by

ONR, has been completed, and a monograph on titanium binary systems is in

final stages of preparation. It will be issued as an ASM monograph. Evaluation of aluminum systems has continued, supported in part by DARPA. During

this evaluation effort, thermodynamic optimization programs have been

enhanced and interfaced with the graphics software.

The prototype user-friendly phase diagram database of graphical and

numerical information is now complete. A new effort was completed to provide

1500 digitized binary phase diagrams for the new ASM compendium, Binary Alloy

Phase Diagrams .

CORROSION DATA CENTER

G. M. Ugiansky, Director

Institute for Materials Science and Engineering, NBS

The Corrosion Data Center is the NBS component of a joint program

between the National Association of Corrosion Engineers (NACE) and NBS; it is

concerned with the collection, evaluation, and effective dissemination of

corrosion data. The central focus of the program is the establishment of an evaluated corrosion database which can be easily compute)—accessed to provide

the user with the required data in any of a number of possible graphical or tabular formats.

Several pilot projects have been initiated in the areas of kinetic

and thermodynamic corrosion data. In the kinetic area, the projects include

atmospheric corrosion of structural alloys, localized corrosion of stainless

steel and other alloys, and uniform corrosion of alloys in aqueous and

nonaqueous media. In the thermodynamic area, efforts have been focused on the use of computers for the calculation and display of stability diagrams of

the electrochemical potential-pH type known as Pourbaix diagrams.
The first database of corrosion data has been completed and will be

released for personal computers. This contains kinetic and thermodynamic

data from traditional data sources and will provide the basis for future

database activities.

CRYSTAL DATA CENTER

A. D. Mighell, Director

Institute for Materials Science and Engineering, NBS

The Crystal Data Center is concerned with the collection, evaluation,

and dissemination of data on solid-state materials. The Center maintains a database which includes chemical and crystallographic information on all

types of substances with known unit cells. The materials fall into the

following categories: inorganics, organics, organometallics , metals,

intermetall ics , and minerals. For each substance, there are a variety of

input and derived data parameters including: the conventional and reduced

cell parameters, the space group, the compound name and formula, calculated

density, literature reference, and critical comments. During the past year,

the database has been significantly upgraded and expanded.

To permit scientists to use the database, we have developed software

tools that can be distributed with the database or used to search the

database on-line at a central site. NBS software ( NBS*LATTICE ) , which is an integral part of the CRYSTAL DATA Distribution Package, is designed to be

used on a variety of computers. With the lattice-matching program function,

unknown compounds can be identified by comparison with entries in the

database once any cell of the lattice has been determined using diffraction

techniques. The lattice-matching method offers an excellent technique to

characterize solid-state materials and is now in routine use at the National

Bureau of Standards, in industrial analytical laboratories, and

crystallographic data centers.

Using the on-line CISTI-NBS CRYSTAL DATA Search System, the database

can be accessed by scientists worldwide. All key data items can be searched

and answers to queries can be obtained by using highly efficient Boolean-type

searches. During the year, this system has been used by the NBS Crystal Data

Center and by individual scientists to solve a variety of scientific problems

in diverse areas of chemistry and solid-state physics.

Future efforts of the Crystal Data Center will focus on several areas

of activity. First, in 1987 the next version of the NBS CRYSTAL DATA Distribution Package will be released. Both the database and the software components of this package will be upgraded. The database will be expanded seven

times over the present version and will include 115,000 entries with 1.7

million data records. Second, minerals data will be processed and evaluated

in order to produce a comprehensive minerals subfile with at least one entry

for each known mineral. Third, research will be carried out, scientific

software will be developed, and scientific papers on CRYSTAL DATA products

will be written.

45
PHASE DIAGRAMS FOR CERAMISTS DATA CENTER

L. Cook, Director

Institute for Materials Science and Engineering, NBS

The Phase Diagrams for Ceramists Data Center is responsible for

collecting and evaluating phase diagrams for inorganic, nonmetallic systems.

More specifically, systems covered are: metal-oxygen systems, metal oxides,

oxygen-containing radicals, halides, sulfides, and high- temperature ceramic

systems containing gaseous components. Also covered are various combinations

of these types of systems.

The goals of the Data Center are twofold: (1) maintenance of an up-to-date computerized database containing both bibliographic and graphic

data and (2) provision of this information to the user community in readily

accessible form, including timely publication of hardbound volumes. The

Phase Diagrams for Ceramists Data Center works closely with the American

Ceramic Society, which is responsible for the publication of "Phase Diagrams

for Ceramists," a Data Center product.

During the current year, significant progress has been made in the

computerization of the database. More than 5,000 bibliographic entries have

been keyboarded. A software package for efficient digitization, editing, and

plotting of binary ceramic phase diagrams is now being used routinely. Binary

phase diagrams were plotted in camera-ready form using this system, and work

has progressed on a similar package for ternary systems, specifically

designed for the most efficient use in this data center. Volume 6 of the

PDFC Series will be completed in late 1986.

During the next year, the momentum of the database computerization

effort will continue to increase. Funds from the ACerS fund-raising activity

have become available to support ACerS research associates to work at NBS and

assist with the task of database development. The utilization of

thermochemical optimization and computer modeling methods in evaluation will

be increased.

PROJECTS

ANALYSIS OF TIME-DEPENDENT ELEVATED TEMPERATURE DATA

M. Prager

The Metal Properties Council

New York, New York

Source of Support: NSF

This project is concerned with evaluating creep and stress-rupture data

for metallic alloys. The result will be a recommended practice for

parametric analysis that can be used to validate elevated temperature of

mechanical property data. This project is jointly sponsored with the

American Society for Mechanical Engineers and the Electric Power Research

Institute
BINARY PHASE DIAGRAM EVALUATION - OSRD PROJECTS

Copper Alloys

D. E. Laughlin

Carnegie-Mellon University

Pittsburgh, Pennsylvania

Source of Support: NSF

Vanadium and Niobium Alloys

J. F. Smith

Ames Laboratory of DOE

Iowa State University

Ames, Iowa

Source of Support: DOE

Titanium Alloys

J. Murray

National Bureau of Standards

Gaithersburg, Maryland

Source of Support: ONR

Alkali Metals

A. Pelton

Thermfact

Montreal , Canada

Source of Support: DOE

Chromium Alloys

J. P. Neumann

University of Alabama

University, Alabama

Source of Support: NSF

Actinide Alloys

D. Peterson

Los Alamos National Laboratory

Los Alamos, New Mexico

Source of Support: DOE

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

Standards-American Society for 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.

47
CATION-NITROGEN DISTANCE IN NITRIDES OF CRYSTALLINE COMPOUNDS

W. H. Baur

University of Illinois - Chicago Circle

Chicago, Illinois

Source of Support: NSF

This project is reviewing and evaluating cation radii for crystalline

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

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

bond types and other structural changes. This has led to useful results,

based on an assumption of the additive nature of these radii. However, the

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

systems will be reviewed, and an evaluated set of radii will be generated.

The nitride compounds have been chosen because of their significance in

ceramic materials.

COMPUTER EVALUATION MODELS FOR POWDER DIFFRACTION DATA

E. Evans and W. Wong-Ng

JCPDS-International Centre for Diffraction Data

Swarthmore, Pennsylvania

Source of Support: NSF

Powder diffraction analysis is perhaps the technique most widely used to

identify solid materials. In recent years, new computer methods for evaluating these data have been developed and applied to the powder data collection,

identifying many problems. This project has examined all problem powder data

to resolve the problems.

CORROSION RATE DATA FOR STAINLESS STEEL

M. Marek

Georgia Institute of Technology

Atlanta, Georgia

Source of Support: NBS

This is a pilot project in the NBS/NACE corrosion data program. The

objective is to compile and evaluate corrosion rate data for austenitic

stainless steels in aqueous chloride solution and to organize the data in

suitable formats for presentation and retrieval. An important part of this

effort has been to identify the parameters which are important for the

evaluation of corrosion susceptibility of these steels.
CREVICE CORROSION BEHAVIOR OF STAINLESS STEELS IN MARINE ENVIRONMENTS

K. Money

LaQue Center for Corrosion Technology

Wrightsville Beach, North Carolina

Source of Support: NSF

Stainless steels are widely used in marine construction as materials for

heat exchangers, condensers, piping, and other applications. For service

below 50 °C, material selection in these environments is generally based on

its relative resistance to crevice corrosion. At present, data exist from

service experience and laboratory tests.

This extensive database is being critically analyzed and summarized.

The result will be a critical compilation of conditions under which a given

material can be expected to undergo crevice corrosion and the rate of that

corrosion. A wide range of stainless steels and service conditions will be

included

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 supplies

numerical crystallographic data and references for organic and organometall ic

materials. From these entries, selected information will be used to update

the NBS Crystal Data ID File, which is available for on-line use.

DUCTILE FRACTURE TOUGHNESS OF HIGH-STRENGTH LOW-ALLOY STEELS

F. Ebrahimi

University of Florida

Gainesville, Florida

Source of Support: DOE

Although structural codes and specifications are more frequently based

on fracture mechanics principles, the toughness tests specified for materials

selection and quality control involve simple tests, such as the

Charpy-V -Notch Test. The fracture toughness value for ductile crack initiation has been advanced as the parameter that comes nearest to being a material property.

In this study, the ductile fracture toughness data for high-strength

low-alloy steels is being critically reviewed on the basis of testing method,

specimen geometry, and data reduction techniques. The results include tensile properties if available.

49
ESCA DATA BASE PROJECT

Charles Wagner

Surfax Company

Oakland, California

Source of Support: NSF

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

has proved of wide importance in characterizing the surface composition of

materials. The present project is concerned with creating a database of

critically evaluated line energy data for ESCA. One interesting aspect of

this project is the use of a personal computer in building the database.

Over 10,000 data records have been evaluated.

EVALUATION OF INORGANIC CRYSTALLOGRAPHIC DATA

J. Messick

JCPDS-International Centre for Diffraction Data

Swarthmore, Pennsylvania

Source of Support: NSF

The purpose of the project is to evaluate crystallographic data for

inorganic substances and add them to the NBS Crystal Data File. The project

makes heavy use of computer evaluation techniques developed at NBS and the

JCPDS. The data come from both the University of Bonn and the JCPDS Powder

Diffraction File.

FATIGUE PROPERTY DATABASE

S. Foss

John Deere Technical Center

Moline, Illinois

Source of Support: DOE

The analysis of mechanical property data has become very important as the

materials community improves the quality of property data for alloys. This

project is incorporating several fatigue analysis techniques into a personal

computer database so that future analysis can be carried out efficiently.

MATERIALS INFORMATION FOR SCIENCE AND TECHNOLOGY (MIST)

A Demonstration Project

J. McCarthy

Lawrence Berkeley Laboratory

Berkeley, California

J. Westbrook

W. Grattidge

Sci-Tech Knowledge Systems

Scotia, New York

50
H. H. Li

CINDAS

Purdue University

West Lafayette, Indiana

B. Parker

Stanford University

Palo Alto, California

H. Mindlin

Battelle Columbus Research Laboratory

Columbus, Ohio

A. Marcus

Aaron Marcus Associates

Berkeley, California

Sources of Support: NBS, DOE, DOD, NSF, NASA, National Laboratories

The MIST demonstration project is a joint effort between NBS and DOE to build

a prototype materials data system. During the past two years, two phases

have been completed including development of a flexible, extensible database

schema and its implementation on the Spires DBMS at Stanford University.

The major goals of the project are twofold:

1 . To demonstrate that a comprehensive materials data system

can be built

2. To provide a solid foundation for building operational

systems in the future.

The initial set of users will be in DOE National Laboratories. Work is being

done in close cooperation with the National Materials Property Data Network.

PHASE DIAGRAMS FOR CERAMISTS - OSRD Projects

P, As, and Sb Semiconductors

G. B. Stringfellow

University of Utah

Salt Lake City, Utah

Source of Support: NSF

Molten Salts

G. J. Janz

Rensselaer Polytechnic Institute

Troy, New York

Source of Support: NSF

51
Selenides and Telurides

R. F. Brebrick

Marquette University

Milwaukee, Wisconsin

Source of Support: NSF

These evaluation projects are an important part of the American Ceramics

Society-National Bureau of Standards joint program on evaluating ceramic

phase diagrams. The resulting work will be published in the forthcoming

volumes of the Phase Diagrams for Ceramists Series .

POLYMER SOLUTION MOLECULAR WEIGHT AND VISCOSITY PROJECT

H. Wagner

National Bureau of Standards

Gaithersburg , Maryland

Source of Support: NBS

Many properties of high polymers are dependent on their molecular

weight, so its proper measurement is essential for control and specification.

A variety of methods have been developed to measure the molecular weight. One

of the most valuable is that based on viscosity—an empirical relationship

known as the Marck-Houwink equation. This project evaluates the empirically-determined constants used for linear polyethylene in five commonly used

solvents as well as a number of theta solvents.

PROPERTIES OF GLASSY-FORMING MELTS

L. D. Pye

Alfred University

Alfred, New York

Source of Support, NSF

As part of a cooperative data program of the International Commission on Glass, the project is critically examining physical and thermodynamic properties of glassy-forming melts. The resulting compilation will replace existing out-of-date work and will enable the development of further high-tech

uses of glass in extreme and unusual service conditions.

SURFACE SPUTTERING YIELD PROJECT

Joseph Fine

National Bureau of Standards

Gaithersburg, Maryland

Source of Support: DOE and NBS

Sputtering techniques for depth profile are used with a number of

methods to analyze compositional changes of materials at surfaces and interfaces. Many of these techniques have matured to being able to provide quantitative sputter depth profile information, yet the necessary data are not

readily available in easy-to-use, evaluated form. This project is preparing

a compilation of evaluated sputtering yield data for several ion species and

energies for targets of pure elements.

52
SURFACE STRUCTURES DETERMINED BY LEED CRYSTALLOGRAPHY

P. R. Watson

Oregon State University

Corvallis, Oregon

Source of Support: NSF

The primary technique for determining the geometrical arrangement of

atoms in a surface or in an adsorbed layer is low-energy electron diffraction

(LEED). Because experimental LEED cannot be directly inverted to yield

unique data, iterative fit procedures are used. This project will critically

examine all LEED and assess their quality. It will cover elemental surfaces

and the compound ionics and semiconductors. Structures formed by adsorption

will also be included.

THERMOCHEMICAL MODELING OF COMPLEX CERAMIC PHASE EQUILIBRIA

K. E. Spear

Pennsylvania State University

University Park, Pennsylvania

Source of Support: DOE

This project is developing and testing a thermodynamic solution model

and database for representing complex equilibria in multicomponent liquid

oxide systems of industrial importance. In particular, the model is being

used to calculate higher-order system phase equilibria. Such a model will

greatly facilitate extending ceramic phase diagrams into regions where no experimental data exist.

THERMODYNAMIC REFERENCE DATA OF ELEMENTS AND BINARY ALLOYS

Pramod D. Desai

CINDAS

Purdue University

West Lafayette, Indiana

Source of Support: NSF

A component of the NBS/ASM phase diagram evaluation program is the use of modeling software to ensure thermodynamic consistency. This project

has focused on compiling and evaluating the thermodynamic data f or a selected

number of elements and alloys for use by evaluators in the NBS/ASM program.

It has concentrated on Fe, Al, and Ti alloys.

53
nm
PUBLICATIONS IN 1986

Journal of Physical and Chemical Reference Data, Volume 15

No. 1

Tri plet-Triplet Absorption Spectra of Organic Molecules in Condensed Phases

Ian Carmichael and Gordon L. Hug

Recommended Rest Frequencies for Observed Interstellar Molecular Microwave

Transitions - 1985 Revision

F. J. Lovas

New International Formulations for the Thermodynamic Properties of Light and

Heavy Water

J. Kestin and J. V. Sengers

Forbidden Lines in ns^np k Ground Configurations and nsnp Excited

Configurations of Beryllium through Molybdenum Atoms and Ions

Victor Kaufman and Jack Sugar

No. 2

Thermodynamic Properties of Twenty-One Monocyclic Hydrocarbons

0. V. Dorofeeva, L. V. Gurvich, and V. S. Jorish

Evaluated Kinetic Data for High-Temperature Reactions, Volume 5. Part 1.

Homogeneous Gas Phase Reactions of the Hydroxyl Radical with Alkanes

D. L. Baulch, M. Bowers, D. G. Malcolm, and R. T. Tuckerman

Thermodynamic Properties of Ethylene from the Freezing Line to 450 K at

Pressures to 260 MPa

Majid Jahangiri, Richard T. Jacobsen, and Richard B. Stewart

Thermodynamic Properties of Nitrogen from the Freezing Line to 2000 K at

Pressures to 1000 MPa

Richard T. Jacobsen, Richard B. Stewart, and Majid Jahangiri

A Critical Review of Aqueous Solubilities, Vapor Pressures, Henry's Law

Constants, and Octanol-Water Partition Coefficients of the Polychlorinated

Biphenyls

Wan Ying Shiu and Donald Mackay

No. 3

Computer Methods Applied to the Assessment of Thermochemical Data. Part I. The Estblishment of a Computerized Thermochemical Data Base Illustrated by

Data for TiCl^g), TiCl^U), TiCWcr), and TiCl 2 (cr)

S. P. Kirby, E. M. Marshall, and J. B. Pedley

Thermodynamic Properties of Iron and Silicon

P. D. Desai

55
Cross Sections for Collisions of Electrons and Photons with Nitrogen

Moelcules

Y. Itikawa, M. Hayashi , A. Ichimura, K. Onda, K. Sakimoto, K.

Takayanagi, M. Nakamura, H. Nishimura, and T. Takayanagi

Thermochemical Data on Gas-Phase Ion-Molecule Association and Clustering

Reactions

R. G. Keesee and A. W. Castleman, Jr.

Standard Reference Data for the Thermal Conductivity of Liquids

C. A. Nieto de Castro, S. F. Y. Li, A. Nagashima, R. D. Trengove and W.

A. Wakeham

Chemical Kinetic Data Base for Combustion Chemistry. Part 1. Methane and

Related Compounds

W. Tsang and R. F. Hampson

No. 4

Improved International Formulations for the Viscosity and Thermal

Conductivity of Water Substance

J. V. Sengers and J. T. R. Watson

The Viscosity and Thermal Conductivity of Normal Hydrogen in the Limit of

Zero Density

M. J. Assael , S. Mixafendi, and W. A. Wakeham

The Viscosity and Thermal Conductivity Coefficients of Gaseous and Liquid

Argon

B. A. Younglove and H. J. M. Hanley

Standard Chemical Thermodynamic Properties of Alkyne Isomer Groups

Robert A. Alberty and Ellen Burmenko

Recent Progress in Deuterium Triple-Point Measurements

L. A. Schwalbe

Rate Constants for Reactions of Radiation-Produced-Transients in Aqueous

Solutions of Actinides

S. Gordon, J. C. Sullivan, and Alberta B. Ross

Thermodynamic Properties of Key Organic Oxygen Compounds in the Carbon Range

C

1 to Cjj . Part 2. Ideal Gas Properties

Supplements

JANAF Thermochemical Tables, third edition

M. W. Chase, Jr., C. A. Davies, J. R. Downey, Jr., D. J. Frurip,

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

(Supplement 1

)

56
Other Publications in NBS Series

Interactive FORTRAN Program for Micro Computers to Calculate the Thermophysical Properties of Twelve Fluids (MIPROPS)

Robert D. McCarty

NBS Technical Note 1097

Materials Information for Science and Technology (MIST) - Project Overview,

Phases I and II and General Considerations

Walter Grattidge, John McCarthy, Clyde Northrup, Jr., and John Rumble,

NBS SP 726

Scientific and Technical Factual Databases for Energy Research and Development Characteristics and Status for Physics, Chemistry and Materials

John Rumble, Joan Sauerwein, and Sharon Pennell

Data Publications from Other Publishers

Bulletin of Alloy Phase Diagrams, Vol. 7, 1986

Joanne L. Murray, Editor

American Society for Metals

(Evaluations done by NBS Alloy Phase Diagram Data Center and OSRD-funded

proj ects

)

Ag-Cs As-Eu Cu-Na

Ag-k As-RE Cu-Rb

Ag-Li Au-Cs Cu-Th

Ag-Na Au-Li Fe-Nb

Ag-Rb Au-Na F e-Ta

Al-Pt Au-Rb Mg-Ti

As-Ce Be-Cr S-Ti

As-Dy Cu-K Se-Ti

As-Er Cu-Li Te-Ti

Bibliographies and Indexes from Other Publishers

Biweekly List of Papers on Radiation Chemistry and Photochemistry, Vol. 19,

1986

Radiation Chemistry Data Center

Biweekly List of Papers on Radiation Chemistry and Photochemistry, Annual

Cumulation with Keyword and Author Indexes, Vol. 18, 1985

Radiation Chemistry Data Center

57
PUBLICATIONS SCHEDULED FOR 1987

Journal of Physical and Chemical Reference Data

Electrical Resistivity of Chromium, Cobalt, Iron and Nickel

C. Chu and C. Y. Ho

High Temperature Vaporization Behavior of Oxides

R. H. Lamoreaux and D. L. Hildenbrand

Electrical Resistivity of Niobium and Titanium

R. N. Bogaard, H. M. James, and C. Y. Ho

Thermodynamic Properties of Manganese and Molybdenum

P. D. Desai

Thermodynamic Properties of Selected Binary Aluminum Alloy Systems

P. D. Desai

Compilation and Critical Evaluation of the Phase Diagrams and Thermodynamic

Properties of the 70 Binary Alkali Halide System Having Common Ions

James Sangster and Arthur Pelton

The Thermodynamic Measurements of Rubidium Compounds: A Comparison of

Measured Values with those Predicted from the NBS Tables of Chemical

Thermodynamic Properties

V. B. Parker, W. H. Evans, and R. L. Nuttall

Thermochemical Data on the Gas Phase Compounds of Sulfur, Fluorine and Oxygen

Related to Pyrolysis and Oxidation of Sulfur Hexafluoride

John T. Herron

Evaluation of Binary Excess Volume Data for the Methanol & Hydrocarbon

Systems

R. Srivastava and B. D. Smith

Evaluation of Binary Excess Enthalpy Data for the Methanol & Hydrocarbon

Systems

R. Srivastava and B. D. Smith

The Thermochemistry of Inorganic Solids IV. Enthalpies of Formation of

Compounds of the Formula MX

a

Y

b

W. M. Mohamed and Sidney W. Benson

CODATA Thermodynamic Tables. Selections for Some Compounds of Calcium and

Related Mixtures. (A Prototype Set of Tables)

D. Garvin, V. Parker, H. J. White

Standard Thermodynamic Functions of Gaseous Polyatomic Ions at 100 to 1 000K

A. Loewenschuss and Y. Marcus

58
The Viscosity of Carbon Dioxide, Methane, and Sulphur Hexafluoride in the

Limit of Zero Density

R. D. Trengove, and W. A. Wakeham

Spectral Data for Highly Ionized Molybdenum, Mo VI - Mo XLII

Toshizo Shirai, Keishi Ishii, Jack Sugar, Kazuo Mori, Yohta Naka, and

Kunio Ozawa

1 3q Chemical Shieldings in Solids

T. M. Duncan

Extinction Coefficients of Triplet-Triplet Absorption Spectra of Organic

Molecules in Condensed Phases: A Least Squares Analysis

Ian Carmichael, W. P. Helman, and G. L. Hug

The Mark-Houwink-Sakurada Relation for Poly (Methyl Methacrylate)

Herman L. Wagner

Standard Chemical Thermodynamic Properties of Alkanethiol Isomer Groups

Robert A. Alberty, Ellen Burmenko, Tae H. Kang, and Michael B. Chung

Evaluation of Data Availablil ity and Quality for Interaction Second Virial

Coefficients of Use to the Gas Industry

B. J. Van Wie, M. Langenberg, W. Chang, K. H. Kumar, and K. E. Starling

The Viscosity of Normal Deuterium in the Limit of Zero Density

M. J. Assael , S. Mixafendi, and W. A. Wakeham

Estimation of the Thermodynamic Properties of Hydrocarbons at 298. 1 5K

Eugene S. Domalski, and Elizabeth D. Hearing

Evaluated Chemical Kinetic Data for the Reactions of Atomic Oxygen 0(3p) with

Unsaturated Hydrocarbons

R. J. Cvetanovic

Supplements Scheduled for 1987

Atomic and Ionic Spectrum Lines Below 2000 Angstrums

Raymond L. Kelly

NSRDS-NBS Series Publication Scheduled for 1987

Tables of Experimental Rate Constants for Chemical Reactions Occurring in

Combustion (1971-1982)

J. Herron

Data Publications from Other Publishers Scheduled in 1987

Medical Linear Accelerator Central Axis Depth-Dose Data

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

NBS/EPA/NIH/MSDC Mass Spectral Database

W. Budde and S. P. Fivozinsky

59
Bibliographies and Indexes from Other Publishers Scheduled in 1987

Biweekly List of Papers on Radiation Chemistry and Photochemistry, Vol. 20,

1987

Radiation Chemistry Data Center

Biweekly List of Papers on Radiation Chemistry and Photochemistry, Annual

Cumulation with Keyword and Author Indexes, Vol. 19, 1986

Radiation Chemistry Data Center

Bulletin of Chemical Thermodynamics, Vol. 27, 1984

Robert D. Freeman, Editor

IUPAC Commission on Thermodynamics and Thermochemistry

60
Appendix A

LIST OF ACRONYMS AND ABBREVIATIONS

AAAS

AAPM

ACerS

ACS

AIAA

AIChE

AIME

AIP

API

APL

APS

ASM

AS ME

ASTM

BAPD

CAC

CAD

CAM

CAS

CBS

CCE

CCP

CINDAS

CIS

CISTI

CODATA

CRR

CSIN

DARCOM

DARPA

DECHEMA

DIPPR

DOD

DOE

EMF

EPA

ESCA

EXAFS

FDA

FIZ

FY

GPE

GPSDC

GRI

HP

IAPS

ICDD

American Association for the Advancement of Science

American Association of Physicists in Medicine (AIP)

American Ceramic Society

American Chemical Society

American Institute of Aeronautics and Astronautics

American Institute of Chemical Engineers

American Institute of Mining, Metallurgical, and Petroleum

Engineers

American Institute of Physics

American Petroleum Institute

Johns Hopkins Applied Physics Laboratory

American Physical Society

American Society for Metals

American Society of Mechanical Engineers

American Society for Testing and Materials

Bulletin of Alloy Phase Diagrams

Center for Analytical Chemistry, NML, NBS

Compute!—Aided Design

Computer-Aided Manufacturing

Chemical Abstracts Service

Center for Basic Standards, NML, NBS

Center for Chemical Engineering, NEL, NBS

Center for Chemical Physics, NML, NBS

Center for Information and Numerical Data Analysis and

Synthesis, Purdue University

Chemical Information System

Canada Institute for Scientific and Technical Information

Committee on Data for Science and Technology (ICSU)

Center for Radiation Research, NML, NBS

Chemical Substances Information Network

Department of The Army Command

Defense Advanced Research Projects Agency

Deutsche Gesellschaft fur chemisches Apparatewesen

Design Institute for Physical Property Data (AIChE)

U. S. Department of Defense

U. S. Department of Energy

Electro-Motive Force

U. S. Environmental Protection Agency

Electron Spectroscopy for Chemical Analysis

Extended X-ray Absorption Fine Structure

Food and Drug Administration

Fachinformationszentrum

Fiscal Year

General Purpose Equipment

General Purpose Scientific Document Code

Gas Research Institute

Hewlett-Packard

International Association for the Properties of Steam

International Centre for Diffraction Data (JCPDS)

61
ICSU

IMSE

INCRA

IUPAC

JANAF

JCAMP

JCPDS

JCPDS-ICDD

JILA

LEED

MPC

MS DC

NACE

NAS

NBS

NCI

NEL

NIH

NLM

NML

NMPDN

NMR

NRC

NSF

NSRDS

OA

OMS

ONR

OSRD

OSTP

PDFC

PL

PMFC

PMS

RCDC

SAE

SPE

SRD

SRM

STRS

TRAPP

UNESCO

USGS

International Council of Scientific Unions

Institute for Materials Science and Engineering

International Copper; Research Association

International Union of Pure and Applied Chemistry (ICSU)

Joint Army, Navy, Air Force (historical acronym)

Joint Committee on Atomic and Molecular Physical Data

Joint Committee on Powder Diffraction Standards

JCPDS-International Centre for Diffraction Data

Joint Institute for Laboratory Astrophysics, NML,

NBS-University of Colorado

Low Energy Electron Diffraction

Materials Properties Council

Mass Spectral Data Centre (UK)

National Association of Corrosion Engineers

National Academy of Sciences

National Bureau of Standards

National Cancer Institute

National Engineering Laboratory, NBS

National Institutes of Health

National Library of Medicine

National Measurement Laboratory, NBS

National Materials Property Data Network

Nuclear Magnetic Resonance

National Research Council

National Science Foundation

National Standard Reference Data System

Other Agency (Funding)

Office of Measurement Services, NML, NBS

Office of Naval Research

Office of Standard Reference Data, NML, NBS

Office of Science and Technology Policy

Phase Diagrams for Ceramists Data Center

Public law

Precision Measurements - Fundamental Constants

Physical Measurement Services

Radiation Chemistry Data Center

Society of Automotive Engineers

Society of Plastics Engineers

Standard Reference Data

Standard Reference Material

Scientific and Technical Research and Services

(appropriated NBS funds)

Thermophysical Properties of Hydrocarbon Mixtures Database

United Nations Educational, Scientific, and Cultural

Organization

United States Geological Survey

62
Appendix B

OFFICE OF STANDARD REFERENCE DATA

63
Appendix C

STAFF OF THE OFFICE OF STANDARD REFERENCE DATA

Director - Dr. David R. Lide, Jr.

Secretary, Mrs. Margaret J. Bradley

Clerk, Deborah Justus

Telephone: (301) 975-2200

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

publications

Administrative Officer - Mrs. Alice A. Dugan

Telephone: (301) 975-2202

Fiscal and budgetary matters; contracting; procurement;

personnel

Program Manager - Dr. Sharon G. Lias

Secretary, Mrs. Regina M. Marmo

Telephone: (301) 975-220^

Management of Physical Data Program - atomic, molecular, and

nuclear properties data

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

Secretary, Mrs. Patricia A. Kurak

Telephone: (301) 975-2205

Management of Chemical Data Program - kinetic,

thermochemical, and thermophysical data

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

Secretary, Mrs. Jeanne R. Bride

Telephone: (301) 975-2203

Management of Materials Properties Data Program - mechanical

properties, corrosion, phase diagrams

Reference Center

Mrs. Joan C. Sauerwein

Telephone: (301) 975-2208

Coordination of 0SRD publication process; response to data

inquiries from the public; maintenance of NSRDS collection of

main NBS Library and OSRD Reference Center holdings;

distribution of databases; exhibits

Guest Scientist

Dr. Lewis H. Gevantman

Telephone: (301) 975-2210

As Secretary of IUPAC Commission on Solubility Data, plans

and monitors progress of work of the Commission and looks for

opportunities for joint data activities with NSRDS data centers.
Data Systems Development Group

Group Manager - Mrs. Betti joyce B. Molino

Telephone (301) 975-2218

Management of OSRD activities related to data center automation, development of on-line data storage and retrieval

techniques, computer typesetting techniques, computerized

databases

Mrs. Judith T. Calabrese

Telephone: (301) 975-2215

Computer typesetting of NSRDS publications via the Bedford

Composition System; software control of the Bedford System and

user interface to that system

Mrs. Geraldine R. Dalton

Telephone: (301) 975-2214

Development of software for data automation of data center

activities; preparation of databases for distribution.

Mrs. Phoebe Fagan

Telephone: (301) 975-2213

System manager for OSRD computer facility; user interface and

consultant for OSRD computer resources; programming for data

automation and dissemiantion

Mr. Zhou Jiaju

Guest Scientist from Beijing, China

Design and implementation of data center automation;

computerized dissemination of Standard Reference Data.

Mrs. Constance L. Seymour

Telephone: (301) 921-2554

Processing of files received from outside data centers on Bedford Composition System; user interface to that system;

reproduction and inventory control of NBS Standard Reference

Database Series.

Miss Mary E. Trapane

Telephone: (301) 975-2219

Data input and verification; editing of data files;

processing of files on Bedford Composition System.

Miss Shari L. Young

Telephone: (301) 975-2216

General programming support; support for OSRD computer

facility

65
Appendix D

PUBLICATIONS BY OSRD STAFF

On the Mechanism of the Reactions of Alkyl Ions with Alkylamines: Competing

Proton Transfer and Condensation Reactions", P. Ausloos and Sharon G. Lias,

J. Am. Chem. Soc. 108, 1792 (1986).

Absolute Values of Gas Phase Proton Affinities and Basicities of Molecules:

A Comparison between Theory and Experiment, D. A. Dixon and Sharon G. Lias , Molecular Structure and Energetics, (1986).

On the Mechanism of Formation of Dialkylhalonium Ions in Alkyl Halides, Z. Karpas and Sharon Lias , J. Org. Mass Spectrom., submitted (1986).

Halomethylenes : Effects of Halogen Substitution on Absolute Heats of

Formation, Sharon G. Lias, Z. Karpas, and J. F. Liebman, J. Am. Chem. Soc.,

107, 6089 (1985).

Takehiko Shimanouchi and the Codification of Spectroscopic Information,

David R. Lide , Journal of Molecular Structure, (1986)

Scientific and Technical Factual Databases for Energy Research and

Development - Characteristics and Status for Physics, Chemistry, and

Materials, John Rumble , Joan Sauerwein , and Sharon Pennell , (U.S. Department of Commerce, Washington, DC, 1986)

Materials Data: Requirements for the Future, C. J. M. Northrup, Jr. and

Rumble, Jr., Communications on the MSE Study (Materials Research Society,

1986)

Materials Information for Science & Technology (MIST) - Project Overview,

Phases I and II and General Considerations, Walter Grattidge, John McCarthy,

Clyde Northrup, Jr., and John Rumble, Jr ., SP 726 (1986)

Near Future and Long-Range Goals Necessary for Meeting National Needs for

Materials Property Data, John R. Rumble, Jr ., 31st International Symposium of

SAMPE (Society of Automated Manufacturing and Processing Engineers,

Los Angeles, CA, 1986)

Computerized Materials Property Data Systems, John Rumble, Jr . and J. Gilbert

Kaufman, Proceedings, Oceans '86 Conference (IEEE, New York, NY, 1986)

Standard Reference Data Publications 196^-1984, Joan C. Sauerwein and

Geraldine R. Dalton (1985)

Properties of Steam, Howard J. White, Jr., Mechanical Engineering, (August

1986)

Steam Tables, Howard J. White, Jr. , The Encyclopedia of Physical Science and

Technology, (1986)

66
Appendix E

INVITED TALKS AND PRESENTATIONS BY OSRD STAFF

Structures and Reactivities of CgH^+ Ions 8 Seventh East Coast Symposium on Ion/Molecule Chemistry, University of Delaware, Newark, Delaware, October

1985

Sharon G. Lias

Competing Proton Transfer and Condensation Reactions, 191st National Meeting,

American Chemical Society, New York, NY, April 1986.

Sharon G. Lias

Activities of the Ion Kinetics and Energetics Data Center, Presentation at

Workshop on Ion Thermochemistry, NATO ASI on Structure/Reactivity and

Thermochemistry of Ions, Les Arcs, France, July, 1986

Sharon G. Lias

Future of Information Flow: Tertiary Information Providers, International

Council for Scientific and Technical Information, York, England, May 1986

David R. Lide, Jr.

Numerical Databases, Industrial Technical Information Managers Meeting,

Princeton, NJ, October 1986

David R. Lide, Jr.

National Standard Reference Database Series, CODATA ’86 Conference, Ottawa,

Canada, July 1986

Bettijoyce B. Molino

CODATA Referral Database, CODATA '86 Conference, Ottawa, Canada, July 1986

Bettijoyce B. Molino

Need for An ASTM Standards Development Activity, ASTM Committee E49

Organization Meeting, Philadelphia, PA, March 1986

John R. Rumble, Jr.

Near Future and Long-Range Goals Necessary for Meeting National Needs for

Materials Property Data, 31st International Symposium of SAMPE, Las Vegas,

NV, April 1986

John R. Rumble Jr.

Technical Data Bases on the International Scene - Trends and Issues, 31st

International Symposium of SAMPE, Las Vegas, NV, April 1986

John R. Rumble, Jr. and D. R. Lide, Jr.

Databases in the Scientific and Technical Data Cycle, CODATA '86 Conference,

Ottawa, Canada, July 1986

John R. Rumble, Jr.

Computerized Materials Property Data Systems, Proceedings, Oceans '86

Conference, Washington, DC, September 1986

John Rumble, Jr. and J. Gilbert Kaufman

67
Database Design, National Workshop on Computerization of Welding Data,

Knoxville, TN, August 1986

John R. Rumble, Jr.

Technical Decision Making and Computers: An Overview, Annual Meeting of

ASIS, Chicago, IL, October 2, 1986

John R. Rumble, Jr.

Goals for the Materials Data Interchange Format, Fall Meeting, ASTM Committee

E49, Phoenix, AZ, October 1986

John R. Rumble, Jr.

Computerizing Materials Data - Challenges to the Ceramics Community, 39th

Pacific Coast Regional Meeting of American Ceramic Society, Seattle, WA,

October 1986

John R. Rumble, Jr.

Material Database Development, CODATA Workshop on Material Databases, Paris,

France, November 1986

John R. Rumble, Jr.

EXHIBITS BY OSRD

191st ACS National Meeting and Exposition, New York, NY, April 1 3 — 16, 1986

192nd ACS National Meeting and Exposition, Anaheim, CA, September 7-12, 1986
Appendix F

TECHNICAL AND PROFESSIONAL COMMITTEE PARTICIPATION AND LEADERSHIP

Judith T. Calabrese

Bedford Composition System Users Group

Alice A. Dugan

NML Administrative Council

Sharon G. Lias

Member, Organizing Committee of NATO ASI on "Structure/Reactivity and

Thermochemistry of Ions," June 29-July 11, 1986, in Los Ares, France

Member, Editorial Board of the series, "Molecular Structure and

Energetics," VCH Publishers, Inc.

Member, Editorial Board of the NBS Journal of Research

David R. Lide, Jr.

American Institute of Physics (AIP Publication Board)

Committee on Nomenclature, ACS

Section Committee, Chemistry, AAAS

Journal of Physical and Chemical Reference Data (Editor)

Committee on Data for Science and Technology of International Council

of Scientific Unions (President)

International Union of Pure and Applied Chemistry (Member of Bureau,

Chairman of Division Presidents Group)

Physical Chemistry Division, IUPAC (President)

Committee on Chemical Databases, IUPAC (Chairman)

U. S. National Committee for IUPAC

Advisory Council, Engineering Information, Inc.

Advisory Committee, Particle Data Center, Lawrence Berkeley Laboratory

Eighth International Conference on Computers in Chemical Research and

Education (China, 1987) (Scientific Program Committee)

Workshop on Nucleic Acid and Protein Sequencing Data (Local Organizing

Committee)

69
International Council for Scientific and Technical Information (Executive

Committee

)

Bettijoyce B. Molino

NBS User Committee for Scientific Computing

NBS Personal Computer Advisory Committee

NBS National Measurement Laboratory EEO Advisory Panel

NBS National Measurement Laboratory Performance Standards Review Board

ACS Division of Chemical Information (Treasurer)

ACS Committee on Science - Task Force on Scientific Numeric Data

CODATA Task Force on a Referral Database (Secretary)

Scientific Program Committee of the 11th International CODATA Conference

(Germany, 1988)

ICSTI Numerical Data Group

Bedford Composition System Users Group

John R. Rumble, Jr.

Steering Committee, Aerospace Workshop on Computerized Materials Property

and Design Data

ASTM Committee E —-4 9 Computerized Materials Data (Vice-Chairman)

ASTM Committee E-42 Surface Analysis

Metal Properties Council Task Group of the National Materials Property

Data Network

Chairman - User Needs Committee

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

Cooperative Program on Crystal Data

Steering Committee, Workshop on Materials Data Resources for the Petroleum

Industry

Scientific Program Committee for the 10th International CODATA Conference

(Canada, 1986)

Metals Information Committee of ASM

Constance L. Seymour

Bedford Composition Systems Users Group

70
Howard J. White, Jr.

International Association for the Properties of Steam (Executive

Secretary

)

Task Group on Chemical Thermodynamic Tables (CODATA/ICSU) (Chairman)

Subcommittee on Thermodynamic Tables, Commission on Thermodynamics,

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

Engineering Sciences Data Unit Ltd. (Corresponding Member)

Research Committee on the Properties of Steam, American Society of

Mechanical Engineers (Secretary)

Design Institute for Physical Properties Data (AIChE)

Administrative Committee

Technical Committee (non-voting)

Liaison Committee

Data Compilation Project Advisory Committee

Electrolyte Data Project Advisory Committee

American Petroleum Institute Subcommittee on Technical Data (Advisor)

71
Appendix G

Public Law 90-396

90th Congress, H. R. 6279

July 11, 1968

2n 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, Standard Raferanoa Data Aot. DECLARATION OF FOL1CT

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 genera]

public. It is the purpose of this Act to strengthen and enhance this policy; 62 STAT. 339 DEFINITIONS 62 STAT. 340

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

authorirv 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 pnxedures for the preparation and publication of standard reference data as may be necessary

to carrv 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 ngency 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 dara, including administrative expenses; and the amounts

received shall be subject to the Act of March 3, 1!M)1, as amended (15 .U.S.C. 271-278e).

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

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

Collection and publication of standard reference data.

Standards, eto. Publication in Federal Register.

Sals of reference data. Coot reoervery.

31 Stat. 1449; Ante , p. 34.

U. S. oopvrlght

and renewal

righto.

61 Stat. 655 1 76 Stat. 446.

72
e? STAT.

Approprlatl on.

Short title.

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

340

lie prepares or makes available under this Act, and may authorize

the reproduction and publication thereof bv others. (b) The publication or repub] ination by tlie Government under this Aot, 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, 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 vear

1909 unless previously authorized by legislation hereafter enacted by

the Congress.

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

LEGISLATIVE HISTORY t

HItlSE REPORT No. 260 (Ccnm. on Soience and Astronautio*). SENATE REPORT No. 1230 (Coran. on Commerce). CONGRESSIONAL RECORD:

Vol. 113 (1967): Aug. 14, considered and passed House. Vol. 114 (1966;: Jxme 13, considered and passed Senate, amended.

June 27, House oonourred in Senate amendments.

73
Appendix H

NSRDS DATA CENTERS

Alloy Phase Diagram Data Center

Dr. J. B. Clark

Institute for Materials Science and Engineering

Materials Bldg. - Room B150

National Bureau of Standards

Gaithersburg, MD 20899

Telephone: (301) 975-6040

Aqueous Electrolyte Data Center

Dr. David Smi th-Magowan

Center for Chemical Physics

Chemistry Bldg. - Room A 1 64

National Bureau of Standards

Gaithersburg, MD 20899

Telephone: (301) 975-2522

Atomic Collision Cross Section Data Center

Dr. Jean Gallagher

Joint Institute for Laboratory Astrophysics

University of Colorado

Boulder, CO 80309

Telephone: (303) 492-8089

FTS 320-3181

Atomic Energy Levels Data Center

Dr. W. C. Martin

Center for Radiation Research

Physics Bldg. - Room A 1 67

National Bureau of Standards

Gaithersburg, MD 20899

Telephone: (301) 975-3212

Atomic Transition Probabilities Data

Dr. W. L. Wiese

Center for Radiation Research

Physics Bldg. - Room A267

National Bureau of Standards

Gaithersburg , MD 20899

Telephone: (301) 975-3200

74
Center for Information and Numerical Data Analysis and Synthesis

(CINDAS)

Dr. C. Y. Ho

Purdue University

CINDAS

2595 Yeager Road

West Lafayette, IN 47906

Telephone: (317) 494-6300

Direct inquiries to: Mr. W. H. Shafer

Chemical Kinetics Information Center

Dr. John T. Herron

Center for Chemical Physics

Chemistry Bldg. - Room A147

National Bureau of Standards

Gaithersburg, MD 20899

Telephone: (301) 975-2569

Chemical Thermodynamics Data Center

Dr. Malcolm Chase

Center for Chemical Physics

Chemistry Bldg. - Room A155

National Bureau of Standards

Gaithersburg, MD 20899

Telephone: (301) 975-2526

Corrosion Data Center

Dr. Gilbert Ugiansky

Institute for Materials Science and Engineering

Materials Bldg. - Room B254

National Bureau of Standards

Gaithersburg, MD 20899

Telephone: (301) 975-6022

Crystal Data Center

Dr. A. D. Mighell

Institute for Materials Science and Engineering

Materials Bldg. - Room A207

National Bureau of Standards

Gaithersburg, MD 20899

Telephone: (301) 975-6254

^Diffusion in Metals Data Center

Dr. John R. Manning

Institute for Materials Science and Engineering

Materials Bldg., Room A153

National Bureau of Standards

Gaithersburg, MD 20899

Telephone: (301) 975-6157

75
Fluid Mixtures Data Center

Mr. N. A. Olien

Center for Chemical Engineering

Mail Code 774.00

National Bureau of Standards

Boulder, CO 80303

Telephone: ( 303 ) 497-3257

FTS 320-3257

Fundamental Constants Data Center

Dr. Barry N. Taylor

Center for Basic Standards

Metrology Bldg. - Room B258

National Bureau of Standards

Gaithersburg, MD 20899

Telephone: (301) 975-4220

^Fundamental Particle Data Center

Dr. Thomas Trippe

Lawrence Berkeley Laboratory

University of California

Berkeley, CA 94720

Telephone: (415) 486-5885

Ion Kinetics and Energetics Data Center

Dr. Sharon Lias

Center for Chemical Physics

Chemistry Bldg. - Room A 1 4

Gaithersburg, MD 20899

Telephone: (301) 975-2562 or 2204

* Isotopes Project

Dr. Edgar Browne

Dr. Richard B. Firestone

Lawrence Berkeley Laboratory

University of California

Berkeley, CA 94720

Telephone: (415) 486-6152

Molecular Spectra Data Center

Dr. F. J. Lovas

Center for Chemical Physics

Physics Bldg. - Room B268

National Bureau of Standards

Gaithersburg, MD 20899

Telephone: (301) 975-2385

76
Molten Salts Data Center

Dr. G. J. Janz

Rensselaer Polytechnic Institute

Department of Chemistry

Troy, NY 12181

Telephone: (518) 266—63^^

National Center for Thermodynamic Data on Minerals

Dr. John L. Haas, Jr.

U.S. Geological Survey

U.S. Department of the Interior

959 National Center

Reston, V A 22092

Telephone: (703) 860-6911

Phase Diagrams for Ceramists Data Center

Dr. Lawrence P. Cook

Institute for Materials Science and Engineering

Materials Bldg. - Room A229

National Bureau of Standards

Gaithersburg , MD 20899

Telephone: (301) 975-6113

Photon and Charged-Particle Data Center

Dr. Martin J. Berger

Center for Radiation Research

Radiation Physics Bldg. - Room C31

National Bureau of Standards

Gaithersburg, MD 20899

Telephone: (301) 975-5551

Radiation Chemistry Data Center

Dr. Alberta B. Ross

University of Notre Dame

Radiation Laboratory

Notre Dame, IN *46556

Telephone: (219) 239-6527

FTS 333-8220

Thermodynamics Research Center

Dr. Kenneth N. Marsh

Thermodynamics Research Center

Texas A&M University

College Station, TX 778*43-31 1 1 Telephone: (*409) 8*45~*4971

77
Thermodynamic Research Laboratory

Dr. Buford

Department

Campus Box

Washington

St. Louis,

Telephone:

Smith

of Chemical Engineering

1198

University

MO 63130

( 31*0 889-6011

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

in the administration or funding of these data centers but assists in

making their outputs and services known to the scientific community.

78
U.S.

DEPARTMENT

OF

COMMERCE

National

Bureau

of

Standards

Appendix I

79
NATIONAL

MEASUREMENT

LABORATORY 500

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NBS-114A (REV. 2-80

U.S. DEPT. OF COMM.

4.

BIBLIOGRAPHIC DATA

SHEET (See instructions)

1. PUBLICATION OR 2 REPORT NO.

NBSIR 87-3526

. Performing Organ. Report No. 3.

TITLE AND SUBTITLE

Publication Date

FEBRUARY 1987

Technical Activities 1986

Office of Standard Reference Data

5. AUTHOR(S)

David R. Lide

6. PERFORMING ORGANIZATION (If joint or other than N BS. see instructions) 7. Contract/Grant No. NATIONAL BUREAU OF STANDARDS

DEPARTMENT OF COMMERCE

WASHINGTON, D.C. 20234

9.

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

8. Type of Report & Period Covered

ZIP)

10.

SUPPLEMENTARY NOTES

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

11.

ABSTRACT (A 200-word or le s s 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 two program offices in

the National Measurement Laboratory, National Bureau of Standards. The

Standard Reference Data Program develops and disseminates databases of

critically evaluated physical, chemical, and materials properties of

substances. These databases are available through NBS and private

publications, on magnetic tape, and from online 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 1986.

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

Chemical data; data compilation; evaluated data; materials properties data;

numerical database; physical data; standard reference data; technical

activities 1986.

13. AVAILABILITY

Unlimited

[Xj For Official Distribution. Do Not Release to NTIS

J 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

15. Price

usrOMM-nc 6043-P80
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