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U.S. DEPARTMENT OF COMMERCE

National Bureau of Standards

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Standard

Reference

Data

Sherman P. Fivozinsky, Editor

U.S. DEPARTMENT OF COMMERCE

National Bureau of Standards

National Measurement Laboratory

Office of Standard Reference Data

Gaithersburg. MD 20899

December 1985

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 1985.

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

properties data; numerical database; physical data; standard

reference data; technical activities 1985.
TABLE OF CONTENTS

Introduction 1

Program Structure 3

Physical Data 5 Chemical Data 9 Materials Properties Data 12

Computerization 17

Data Center and Project Reports 22

Data Centers 23

Projects 38

Publications in 1985 52

Publications Scheduled for 1986 56

APPENDICES

A. List of Acronyms and Abbreviations 59

B. OSRD Organization Chart 61

C. Staff of OSRD 62

D. Publications by OSRD Staff 64

E. Invited Talks and Presentations by OSRD Staff 65

F. Technical and Professional Committee

Participation and Leadership 68

G. Standard Reference Data Act (PL 90-396) 71

H. NSRDS Data Centers 73

I. NBS Organization Chart 78

J. NML Organization Chart 79
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INTRODUCTION

The Office of Standard Reference Data is responsible for program

management and coordination of the National Standard Reference Data

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

evaluated numerical data to the scientific and technical community in a convenient and accessible form. Certain secondary outputs, such as annotated bibliographies and procedures for computerized handling of data

are also made available. A second aim is to provide feedback into

experimental programs to help raise the general standards of

measurement. That is, by communicating the experience gained in

evaluating the world output of data in the physical sciences, NSRDS helps

to advance the level of experimental techniques and improve the

reliability of physical measurements.

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

Council for Science and Technology asked the National Bureau of Standards

to assume primary responsibility in the Federal Government for promoting

and coordinating the critical evaluation of numerical data in the physical

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

with financial support coming from a variety of Government and private

sources, but with NBS responsible for the overall planning and

coordination. In 1968 the Congress provided a specific legislative

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

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

reliable reference data available to scientists, engineers, and the

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

Agencies, and the private sector in meeting this objective.

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

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

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

ranges. Materials of uncertain or widely variable composition are not

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

these definitions leave many border-line 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 standard magnetic tape format 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 - A publication series distributed by the

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

Appropriate publications of technical societies and commercial

publishers

Magnetic tapes, online networks, and other computer-based formats.

Response by OSRD and individual data centers to inquiries for specific

data

2
PROGRAM STRUCTURE

Current activities in the Standard Reference Data program are carried

out in 23 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,

mechanical properties of solid materials of broad interest.

Since comprehensive coverage of all properties and materials of

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

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

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

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

In addition to its planning and coordinating role, OSRD is

responsible for dissemination of the results from the projects that it

supports. The principal means for dissemination is still hard-copy

publications, although computer-based distribution is becoming more

important, as described below. Response to specific inquiries for data

directed to OSRD and the individual data centers forms another

dissemination mode.

The following tables summarize the published output of the program

and the distribution of this output:

Publications in 1985

Series Pages Published Titles Published

JPCRD, Vol. 14 3586 25

Data Compilations from

other publishers

Other Publications

in NBS Series

545 5

Bibliographies and indexes

from other publishers

1541 3

Totals 5672 33

3
Subscribers to JPCRD

Month/ Year Number

9/ 1 98

1265

9/1982 1234

9/1983 1230

9/1984 1186

9/1985 1160

Inquiries Received in OSRD

(Does not include inquiries received by data centers)

Year Number

1981

1982

1983

1984

1985

657

613

1022

616

623

Sales of JPCRD Offprints and Supplements

Year Offprints Supplements

1981 4254 137

1982 3567 266

1983 3081 1666

1984 2900 1300

1985» 3180 547

*Projected to end of year

4
PHYSICAL DATA

S. P. Fivozinsky, Program Manager

The Physical Data Program was created last year as the result of a change in the technical management structure within OSRD. The old

programmatic areas, Energy and Environmental Data, and Industrial Process

Data, were reorganized to reflect a disciplinary content rather than

application areas. As a result, the new Physical Data Program is

concerned with atomic, molecular, nuclear, and those spectral databases

used heavily in analytical chemical instrumentation. The following data

centers are associated with the Physical Data Program.

* Atomic Collisions Cross Section Data Center (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)

These data centers are long-term activities which develop, maintain,

and disseminate a major database in these areas. The Physical Data

Program also supports a number of short-term projects whose efforts lead

to specific one-time outputs. The following projects have been active

during this calendar year:

* Critical Compilation of Mass Spectral Data

* Compilation of Atomic Wavelengths below 2000 A

* K shell Ionization by Hydrogen and Helium Ions

* Digitization of the Coblentz Society Infrared Database

* Soft X-ray Interactions with Matter

* Medical Physics Data Book, 2nd edition

* Atomic Transition Probabilities for Energy Research

* Spectroscopic Properties of Excited Electronic States of

Small Polyatomic Transient Molecules

* Critical Compilations and Reviews of Data Describing the

Electron Impact Excitation of Atoms and Atomic Ions

* Mass Spectral Database Project

Through the combination of data centers and short-term projects the

Physical Data Program addresses the most critical needs for databases with

a combination of NBS and other-agency funding. More detailed descriptions

of the data centers, the short-term projects, and their current activities

and future plans, are found later in this report.

While most outputs of the Program are in printed form, an increasing

number of computer-readable databases are being designed and disseminated.

In the future, internal operations of data centers, evaluation techniques,

and dissemination will involve heavy utilization of modern computer

technology.

5
HIGHLIGHTS OF RECENT ACTIVITIES

New Interagency Agreement with EPA

The National Bureau of Standards and the Environmental Protection

Agency have signed an Interagency Agreement which provides for joint

management of the NBS/EPA/NIH/MSDC Mass Spectral Database. In addition,

the agreement includes the future development of an infrared spectral

database.

The Mass Spectral Database is a major international chemical

identification resource. It is leased from the Office of Standard

Reference Data in computer-readable form and sold as a set of seven books.

It is utilized by scientists in industry, government, and universities in

printed form, on their institutions’ computer systems, through online

retrieval services, and through use of hundreds of mass spectrometer

systems which are sold with a copy of the database and built-in search

software.

Under the agreement, the EPA Environmental Monitoring and Support

Laboratory in Cincinnati, Ohio carries out acceptance and insertion of new

spectra, applies quality control procedures to the file, and generates

periodic updates to the database. The Office of Standard Reference Data

sponsors the collection of new spectra, establishes criteria for

evaluation of the 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 long-term nature of this

effort may dictate the establishment of a new Mass Spectral Data Center

within the Physical Data Program. OSRD supports part of the

EPA/Cincinnati effort.

The agreement also called for the establishment of an advisory

committee to provide review of project activities. Five well-known

scientists have accepted membership. They are: Dr. Charles Anderson,

Nicolet Analytical Institute, Dr. Robert Finnigan, Finnigan Instruments,

Dr. Jeanette Grasselli, Standard Oil of Ohio, Dr. Milton Levenberg, Abbott

Laboratories and Dr. Charles Wilkins, University of California. The

members of the Committee are expert in both mass and infrared spectral

data measurement and use. They will meet once each year to review

activities of the Project and to make recommendations. The first meeting

of the group will probably take place in the winter, 1985/86.

The new Mass Spectral Data Project has already issued an update of

the Mass Spectral Database. The database now contains 42,261 electron

impact mass spectra, an increase of 2434 over the previous version. The

Mass Spectral Data Project also depends on receiving new mass spectra from

the Mass Spectrometry Data Centre (MSDC) in Nottingham, England. We are presently negotiating a new Memorandum of Understanding with the Royal

Society of Chemistry, which operates the Nottingham Data Center.

We are also beginning to prepare a new printed edition of the Mass

Spectral Database. Camera-ready copy will be prepared with the assistance

of Chemical Abstracts Service in Columbus, Ohio.

6
Databases

Two computer -readable databases, EPSTAR and XGAM, have been added to

the NBS Standard Reference Database Series. EPSTAR provides electron and

positron stopping powers of materials in an energy range from 10 keV to 10

GeV, Electron stopping powers can be obtained for 285 materials, and

positron stopping power information is available in 29 materials. XGAM

provides photon attenuation cross sections for the elements along with

interactive software which calculates attenuation coefficients in any

complex substance defined by the user. The XGAM energy range is from 1 keV to 100 GeV.

During the past year, the Coblentz Society Evaluated Infrared Data

Compilation was being digitized. A computer H“eadable database of over M,100 digitized spectra has been delivered. We plan to make these data

available through cooperation with the Fachinformationszentrum in

Karlsruhe, West Germany.

A major compilation of atomic wavelengths below 2000 A is being

prepared for publication. It will constitute a two-volume supplement to

the Journal of Physical and Chemical Reference Data. In addition, because

the compilation resides in its entirety in a computer file, it may, at some future time, also be released as a computer -readable database.

New Projects

Two new projects have begun this year with other-agency funding;

these are in addition to the new Mass Spectral Data Project. Dr. Jean

Gallagher of the University of Colorado will carry out critical

compilations and reviews of data describing the electron impact

excitation of atoms and atomic ions. Dr. Marilyn Jacox of NBS will

compile and evaluate spectroscopic properties of excited electronic states

of small polyatomic transient molecules.

Data Centers

The Atomic Energy Levels and Atomic Transition Probabilities Data

Centers are presently working on the development of a major database

management system for atomic structural data. The system should be

complete and in use within a year. Considerable interest in this system

and its implications for the availability of atomic structural data in

computer -readable forms has been expressed by the scientific community

through, for example, the NAS/NRC Committee on Line Spectra of the

Elements, and members of the NAS/NRC Board on Assessment for the National

Bureau of Standards.

The Fundamental Constants Data Center is completing the ”1985 Least

Squares Adjustment of the Fundamental Constants.” This effort represents

the primary source of information in the world on the values of the

fundamental physical constants. The new set of recommended values will be

published as a CODATA Bulletin in early 1986. The full details of the

adjustment will be submitted for separate publication later that year.

7
The Atomic Collisions Cross Section Data Center at JILA in Boulder,

Colorado, has been preparing a computerized database of electron collision

cross sections with atoms, ions, and molecules. These data are important

in modelling gas discharges and plasma systems such as those describing

nuclear fusion processes and interstellar atmospheres. At the present

time about 900 numerical data files have been entered into the database.

These are being used to prepare figures supporting the Center’s review

activities. Programs are being developed to produce listings and indices

of the material in the database and to provide an online inquiry

capability.

The Molecular Spectra Data Center is publishing a compilation of

recommended rest frequencies of interstellar molecular transitions in the

microwave region. Earlier this year, the microwave spectrum of sulfur

dioxide was published as part 22 of the well known series "Microwave

Spectra of Molecules of Astrophysical Interest." Microwave spectral data

are the key to analyses of interstellar data coming from

radio-telescopes.

The Photon and Charged Particle Data Center has had a long and

successful history of providing photon and electron interaction cross section and radiation transport data for varied applications in medicine,

health physics, and national defense. This year the Center released two

interactive computer-readable databases EPSTAR provides electron and

positron stopping power data (285 materials for electrons, 29 materials

for positrons). XGAM calculates photon interaction cross sections and

attenuation coefficients on whatever substance the user inputs.

8
CHEMICAL DATA

H. J. White, Jr. Program Manager

The program on chemical data is concentrated in the areas of

thermodynamics, transport properties and chemical kinetics. These are areas where reference data are most frequently needed both for scientific

and industrial use, especially in the chemical, petrochemical and

petroleum refining industries. Also, these areas compliment those covered

in other parts of the program, particularly, materials data.

Two characteristic traits of the program will be given special

attention. They are: automation and cooperative projects. The obvious

powers of the computer in data-base management gave it its initial impetus

into the reference data field and the development of various automated

products has followed closely. The desirability of commonly agreed-upon

data bases in many areas and a general shortage of resources have led to a number of cooperative projects. More will be said on both subjects

throughout this report.

A major part of the thermodynamic effort involves chemical

thermodynamic data. These include enthalpies and Gibbs energies of

formation from the elements in their standard states at 298. 15K as well as entropies and heat capacities at 298. 15K for pure substances and

components in solution. Steps are taken to assure that this body of data

is thermodynamically consistent. Data for some 14,000 pure substances and

aqueous solutions, primarily inorganic, are available in printed tables

and in magnetic tape form. Data on the activity and osmotic coefficients

at 298. 15K for several hundred aqueous electrolyte solutions are also

available in printed tables and in an interactive computer version.

Efforts are underway to expand these data bases to accommodate more

organic substances and cover a wider range of temperatures.

The thermochemistry of substances containing carbon, hydrogen and

oxygen and up to four carbon atoms is being systematically studied and a large database on the heat capacities of organic compounds have been

published. It exists in automated form but is not yet suitable for

release. An automated database on enthalpies of formation has also been

purchased.

To expand coverage of temperature, thermal functions for pure

substances and aqueous solutions are being developed. The latter task, in

particular, requires the development of new techniques.

Turning away from chemical thermodynamics there is an extensive

effort on the equations of state and related thermodynamic properties of

pure fluids. Also, equations for the viscosities and thermal

conductivities of these fluids are prepared which use the densities given

by the equations of state so that a consistent set of thermodynamic and

transport properties exist. The same set of equations has been used for

six fluids so that changing from one fluid to another merely involves

changing a set of coefficients. The data and the computer program have

been published and an interactive tape version is also available. Data

for five more fluids, treated in a similar fashion, will be published

shortly. Formulations for other fluids have been prepared using different

9
equations. An interactive computer program has also been developed which

predicts the density and transport properties of a group of fluids,

primarily hydrocarbons, over a range of temperatures and pressures using

corresponding-states techniques. This program is being improved and

expanded to include thermodynamic properties and a wider range of fluids.

The densities, viscosities, electrical conductivities and surface

tensions of molten salts, as well as special properties such as the

eutectic points of binary systems present another area in which there has

been extensive publication of evaluated data and for which an automated

data base exists.

The kinetics program is focussed on homogeneous gas-phase kinetics

and radiation chemistry including photochemistry. Two major areas of

gas-phase kinetics have been concentrated on; atmospheric chemistry and

combustion. The atmospheric program, initially principally stratospheric,

is part of a large program sponsored by several agencies. Data sheets for

206 rate constants for reactions involving 105 species are available in

printed form. For combustion, a data base for 550 reactions involving

some 50 odd species has been developed but has not yet been published.

A program bridging kinetics and thermodynamics involves ion kinetics

and energetics. The ionization potentials, appearance potentials, and

heats of formation of gaseous ions are compiled and evaluated. An

extensive database on positive ions is being updated and extended to

include negative ions as well.

A new and different system for preparing chemical thermodynamic

tables is being developed under the aegis of CODATA. This system is

highly automated and permits the preparation of consistent tables in a largely decentralized way. As a result, it is possible to consider the

production of international tables using the services of experts from all over the world under the direction of the CODATA Task Group on Chemical

Thermodynamic Tables. CODATA is publishing two major reports related to

this work. One contains formation data for a set of key chemical

compounds; the other is a prototype set of the new tables. OSRD and OSRD

data centers have played central roles in the production of both of these

CODATA publications and in the design and development of the new system

for producing international tables.

New evaluated data for the heats of combustion of the lower

hydrocarbons and for calculating the heat of combustion of natural gas

samples have been prepared by two OSRD data centers on behalf of a number

of industrial associations both national and international. These data

could become the basis for an international standard.

As befits its importance in science and engineering, water has its own formulations for its thermodynamic and transport properties. At the

10th International Conference on the Properties of Steam, the

International Association for the Properties of Steam approved a new formulation for the thermodynamic properties of ordinary water substance

for scientific and general use which now is being published around the

world. Recently, new formulations for the viscosity and thermal

conductivity of ordinary water substance have also been approved. Work

done in this program played a major role in the preparation of all of

10
these formulations. The properties of water are also available on computer tape and steps are being taken to make them available on a diskette for an IBM PC.

Work is also underway to prepare an internationally accepted

formulation for the thermodynamic properties of ethylene under the

auspices of lUPAC.

OSRD interactions with DIPPR, an activity of the American Institute

for Chemical Engineers sponsored by the chemical industry, represent

another cooperative venture. This fall, two user cooperative agreements

have been signed with AIChE. One extends the previous programmatic

cooperation between OSRD and DIPPR . The second establishes cooperation

in disseminating the new DIPPR database in computer-readable form.

11
MATERIALS PROPERTIES DATA

J. R. Rumble, Jr., Program Manager

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

Properties Data Program. Highlights include the start 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 underway 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

American Society for Metals

American Ceramic Society

International Centre for Diffraction

Data-JCPDS

Society for Plastics Engineers

National Association of Corrosion

Engineers

(Alloy Phase Diagrams)

(Phase Diagrams for Ceramists)

(Crystal Data)

(Polymeric Blend Phase Diagrams)

(Corrosion Data)

12
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

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

Surfaces

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 Equilibr ia

Alloys

NBS Alloy Phase Diagram Data Center

NBS/ASM Phase Diagram Program

Fe, Al, Ti - NBS

V, Nb - Ames Laboratory

Cr - University of Alabama

Cu - Carnegie-Mellon University

Rare Earths - Iowa State University

Alkalis - Thermfact, Montreal

Actinides - LASL

Ceramics

NBS Phase Diagrams for Ceramists Data Center

Modeling of Complex Ceramic Phase Equilibria - Penn State University

Thermochemi stry

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 - NBS

Fatigue - John Deere and SAE

Creep Rupture - Metal Properties Council

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

13
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 Institute for Materials Science and Engineering

(IMSE) 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 significant progress 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)

lA
The Phase Diagrams for Ceramists Data Center has been implementing

their 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.

Phase data for polymeric blends are important in developing new and

improved polymers. NBS and the Society for Plastics Engineers (SPE) are awaiting increased availability of funding before proceeding further.

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 in both kinetic and thermodynamic areas. A major corrosion

data workshop was held in June and enthusiastically endorsed the proposed

evaluation and database building work.

Mechanical Properties

OSRD has been working closely with outside groups to address a variety of problems related to mechanical properties data. In particular,

the Metal Properties Council (MPC) 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 a prototype of a comprehensive

materials data system, using funding from DOE, DARCOM, NSF, and NBS. The

prototype will be available in early 1986.

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, OSRD started several evaluation projects,

working with groups such as SAE, MPC, and ASME, as well as individual

researchers

Computer access to mechanical properties data will cause new problems

with respect to standardization of data generation and reporting. As a result of the request of NBS and the National Materials Property Data

Network, Inc. (NMPDN), ASTM is holding a planning meeting this fall to

determine the best standardization activity.

15
The NMPDN 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.

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 1985

two workshops were held, one being the Corrosion Data Workshop, and the

other the Tribology Data Workshop, held jointly with ASME and DOE. At

this workshop, detailed plans for a demonstration tribology information

system were developed and will be implemented by DOE and ASME in 1986.

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.

16
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 has continued throughout the past

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

Computing Facilities

We are pleased to report that the new Consolidated Scientific

Computing System (CS)^ is now fully operational at NBS. It consists of a CDC Cyber 205 (622 series) supercomputer with a CDC Cyber 180/855 front

end and a high-speed loosely coupled network attaching the two. Training

has been conducted in all aspects from system overview to operating system

procedures to specialized topics such as vector programming. Both OSRD

staff and data center personnel have availed themselves of this training

and are becoming proficient in using the new facilities.

The OSRD Hewlett Packard 1000 computer facility has been upgraded to an A series machine, giving three times the processing power and better

turn-around to the users. We have recently installed a laser printer to

enhance the quality of camera-ready scientific material coming from the

HP. Several new projects and several additional data centers have begun

to use the OSRD facility. In response to this and to aid with our dissemination endeavors, we are procuring two additional 404 megabyte disk

drives and an additional tape drive. In addition to providing needed

resources to our users, this will allow the Data Systems Development Group

to play a more central role in propagating common automation techniques

across data centers, to promote standardization and integration whenever

possible, and to reduce any duplication of effort. The addition of this

hardware is in keeping with our multiyear plan for OSRD computer support

facilities. In addition, we have begun to develop our strategy for the

future and are researching such additions to our facilities as graphics,

the 32 bit word computer which Hewlett Packard will release shortly, the

microvax, etc. We continue to coordinate our efforts with the individuals

using the HP 1000 in the Center for Chemical Physics, and we continue to

increase our library of available software, both purchased and developed

in-house.

The office is increasing the number of microcomputers available and now has an Apple, a Hewlett Packard personal computer, an IBM PC, and an IBM XT. Two IBM AT •

are on order. We have begun experimenting with

downloading the data and software presently available in the NBS Standard

Reference Database Series to microcomputers. We anticipate increasing

these efforts and discussing alternatives concerning the distribution of

Standard Reference Data for personal computers.

17
Finally, each member of our secretarial staff has received the

appropriate training and is now making full use of all the capabilities of

word processing equipment. In addition, administrative tasks are being

performed on an IBM PC, when appropriate.

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

turn-around time. The manuals we have drafted have proven useful to our users, and even publications from data centers outside NBS are processed

with relative ease.

We have begun upgrading this composition system to Bedford’s state-ofthe-art Vision Network System. The most immediate advantage is the Canon

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

printronix. 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, and the integration of all components

via an enhanced ethernet connection.

Also, as part of the Consolidated Scientific Computing System, the

laboratory buildings at NBS will have remote printers. The award for

these laser printers has been made, and by next year they and such

software as TEX will be available to our users.

Numerical Database Activity

Two new databases have been released in the NBS Standard Reference

Database Series. NBS Standard Reference Database 9, called GAMPHI, an interactive FORTRAN program, provides the activity and osmotic

coefficients of 350 aqueous electrolyte solutions. Database 10,

Thermophysical Properties of Water, also an interactive FORTRAN program,

calculates the thermodynamic and transport properties of fluid H

2 O

(liquid and vapor) using the formulation as approved by the International

Association for the Properties of Steam (lAPS) at its Tenth International

Conference in 1984.

All eight NBS Standard Reference Databases presently available

(listed in Table 1 ) have generated considerable interest and a substantial

number of leases. Our pricing policy is such that we hope to attract

on-line vendors to make the databases available at an acceptable price to

traditional user groups in industry, universities, and Government.

18
Table 1

NBS STANDARD REFERENCE DATABASE On-line Availability

1 . NBS/NIH/EPA/MSDC Mass Spectral

Data Base

CIS, Questel

2. NBS Chemical Thermodynamics

Data Base (NBS Tech Note 270)

CIS

3. NBS Crystal Data Identification

File

CIS, CISTI

4. NBS Thermophysical Properties of

Hydrocarbon Mixtures (TRAPP)

5. Thermophysical Properties of Helium

6. Interactive Fortran Program to

Calculate Thermophysical Properties

of Six Fluids

9. Activity and Osmotic Coefficients of

Aqueous Electrolyte Solutions (CAMPHI)

10. Thermophysical Properties of Water

We anticipate quite a few additions to this NBS Standard Reference

Database Series in the near future. Among them will be the JANAF Tables,

the DIPPR database, a database of electron and positron stopping powers

(EPSTAR), and a database of x-ray and gamma-ray cross sections and

attenuation coefficients (XGAM).

We have distributed written instructions to our data centers

concerning the preparation of such databases and have formalized the

procedures for both the preparation and the distribution of this database

series.

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

associated software on Capitol Hill earlier this year to both the Senate

staff and the House of Representatives staff as part of "A Look at the

National Bureau of Standards."

19
Database Activities

Individual data centers continue to make great progress in their

database efforts. Ongoing projects in this area are summarized in

Table 2.

Table 2

OSRD Activities in Numerical Data Bases

Crystal Data

NBS Crystal Data Identification File

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

Chemical Thermodynamics

Inorganic Compounds - NBS

Organic Compounds - Texas A&M

Temperature-dependent Inorganic (JANAF) - Dow Chemical

Phase Diagrams

Alloy (with ASM)

Ceramics (with ACerS)

Atomic Spectra

Energy Levels

Transition Probabilities

Kinetics of Chemical Reactions

Combustion Reactions

Atmospheric Reactions

Photo-initiated (Fast)

Properties of Fluid Mixtures

Hydrocarbons

Polar Molecules

Helium

Collision Cross-Sections

Electrons

Photons and Charged Particles

20
Our major commitment to the automation of the numeric data files for

the Atomic Energy Levels Data Center and the Atomic Transition Probabilities Data Center continues. 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 are being developed for entry and validation of new data, editing of existing data, viewing single records, specifying

one-dimensional or two-dimensional queries using both keyed and sequential

access, and outputting results in intermediate format on either a terminal

or a printer.

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, greatly facilitated

the preparation of the latest publication list as well as the yearly

indexes of the Journal. Other activities associated with the Reference

Center have begun to be automated, with a tracking system for the review

and production processes of publications in progress already in place on

the HP.

Outside Interactions

OSRD continues to interact extensively with outside groups who wish

to build and distribute on 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 lUPAC. These activities continue to be

very fruitful.

21
DATA CENTER AND PROJECT REPORTS

The following pages provide brief descriptions of the scope and

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

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

data centers are listed in alphabetical order by name. The short-term

projects are categorized by the OSRD program area under which they are managed.

22
DATA CENTERS

ALLOY PHASE DIAGRAM DATA CENTER

J. G. Early, 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 more than 61 titanium binary systems

have been evaluated. The completed compilation of evaluated titanium

binary phase diagrams will be issued as an ASM Monograph. Evaluation of

aluminum systems has continued, supported in part by DARPA, and more than 20 systems have been evaluated. In addition, work on iron systems

supported in part by DOE is well underway, and three systems have been

evaluated this year. During this evaluation effort, thermodynamic

optimization program 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 initiated

to digitize over 1500 binary phase diagrams for the new ASM compendium.

Constitution of Binary Alloys. As a result of this effort, a complete

online database will be available with diagrams containing mutually

consistent pure element properties and phase nomenclature. This is

being done in close cooperation with the ASM. Currently, three ASM

Research Associates are working in the Center.

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/advise in response to requests by

mail and telephone.

23
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 as a test

of the algorithm that is being developed to correlate properties with

respect to temperature, composition and pressure. Values for excess

Gibbs energies, enthalpies and heat capacities have been evaluated for

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

Extension to higher temperatures and inclusion of pressure as an independent variable are 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.

ATOMIC COLLISION CROSS SECTION DATA CENTER

Jean W. Gallagher, Director

Center for Basic Standards, NBS

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

concerning electron and photon collisions with atoms, simple molecules,

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

electron-collisional excitation and ionization, heavy-particle energy

transfer, photoionization, photodetachment, and photofragmentation.

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

visiting scientists and JILA staff members to produce evaluated data

publications. An article on charge transfer of hydrogen atoms and ions

in metal vapors was completed for the Journal of Physical and Chemical

Reference Data. A review of proton-impact ionization of gaseous targets

will appear in Reviews of Modern Physics. An evaluated compilation of

collision strengths and cross sections for electron impact excitation of

atomic ions was completed. This report will be particularly useful to

the astrophysics community. JILA Fellow A. V. Phelps completed three

reports which are tabulations of electron collision cross sections and

calculated transport coefficients on N 2

, H

2 and D

2

, and O2

, respectively. Work continues on the review of measured cross sections

for electron-impact excitation of atoms. Another major review in

progress is "Collisional Alignment and Orientation of Atomic Outer

Shells. I. Direct Excitation by Electron and Ion Impact."

Approximately 900 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 produce listings and indices of the material in the Data

Base and to provide an online enquiry capability.

2A
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.

We have completed the most extensive compilation of data for

magnetic-dipole (forbidden) spectral lines ever carried out. The data

include more than 1400 wavelengths for atoms and ions of the elements

beryllium through molybdenum (Z=4-42) and also their calculated

transition probabilities. The results are being submitted for

publication in the Journal of Physical and Chemical Reference Data. Our

compilation of energy levels for the 15 spectra of phosphorus was completed and is in press. We are now working on similar compilations

for the sulfur and molybdenum spectra.

Work on the data for sulfur and molybdenum will continue. We plan

to collaborate with physicists at the Japan Atomic Energy Research

Institute on a publication of Grotrian diagrams for the molybdenum

spectra. Pending availability of new data for some of the sulfur

spectra, we will begin reviewing and compiling energy-level data for some of the chlorine spectra. As time permits, we will begin a database of (allowed) atomic spectral lines with compilations for certain

spectra of molybdenum and/or iron-group elements.

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 modelling 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 nearly

complete, and work is concentrating now on evaluating data on forbidden

transitions in these elements. Critical reviews of Stark widths and

shifts in neutral and ionized atomic species were published in JPCRD. A book "Spectroscopic Data for Iron" was assembled from existing NBS-NSRDS

data compilations and was published as Volume IV of the new ORNL series

"Atomic Data for Fusion" to serve the special data needs of the magnetic

fusion community. A second book containing spectroscopic data for Ti

and Ni ions is in preparation. A computerized database of bibliographic

information on atomic energy levels, atomic transition probabilities,

and atomic line shapes and shifts was designed; much of the

implementation of input capability, as well as very limited retrieval

and output capability, was completed in collaboration with the staff of

OSRD.

25
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 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.

CINDAS (Center for Information and Numerical Data Analysis and

Synthesis

)

C. Y. Ho, Director

Purdue University

West Lafayette, Indiana

This is a large data center which receives support from a number

of sources. It compiles and evaluates data on transport properties,

heat capacities, thermal expansion, and optical, electronic, and

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

has been involved in the compilation and evaluation of data on thermal

conductivity and electrical resistivity of metals and alloys and the

thermal conductivity, viscosity, and heat capacities of fluids.

The present OSRD project involves evaluated thermochemical data

for alloys and elements.

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.

It 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.

The compilation of experimental rate constants for combustion related

reactions covering the period 1977 through 1982 is complete. Data have

been abstracted for the year 1983, and articles identified for

abstacting for the year 1984. The major evaluation activity on combustion chemistry has resulted in the publication of NBSIR84-2913

"Chemical Kinetic Data Base for Methane Combustion." This has been

submitted to JPCRD for archival publication. It contains data on 235

reactions. Work has now been completed on an additional 164 reactions.

In the area of stratospheric chemistry, the Data Center provides NASA

with evaluated data on halogen reactions. The first part of a project

on the chemistry of dielectric breakdown has been completed and

manuscripts prepared on the subjects of the thermochemistry of S-F-0

26
compounds, and the kinetics of reactions of SF^^, SF^ and S

2F^q. Work

also continues on the development of a computer based data management

system for the storage, searching and accessing of chemical kinetic

data.

In the coming year, the coverage of the Data Center will be

expanded to include a broader range of gas phase reactions. All

archival articles on the kinetics of gas phase reactions will be

identified and added to the Data Center files. The range of abstracted

data will be expanded accordingly. Evaluation of combustion data will

continue with the inclusion of larger organic species. By the end of

the year the total evaluated database will contain about 600 separate

numerical entries. Work will continue on maintaining the halogen

related stratospheric chemistry database. A joint activity between the

Data Center and the Electrosystems Division of NBS will be continued

with evaluation and estimation of rate parameters for the S-F-0

reaction system. It is expected that the Data Base Management System

for the Data Center will be complete this year.

CHEMICAL THERMODYNAMICS DATA CENTER

David Garvin, Director

Center for Chemical Physics, NBS

The Center provides the chemical process and related industries

with critically evaluated thermodynamically 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 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 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. Toward the end of

1985 these tables will be made available for review and comment by the

thermochemical community.

27
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.

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

computer-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 non-aqueous 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.

A major Workshop on Corrosion Data was held in June of this year,

attended by over 50 corrosion specialists. High-priority data needs were identified which will be very important in setting the direction of

future corrosion data evaluation projects.

During the coming year, the first databases will be released for

personal computers. These databases will contain 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 crystallographic and

chemical information on all types of substances with known unit cells.

The materials fall into the following categories; organics.

28
organometallics , metals, intermetallics , inorganics, and minerals. For

each substance, the data include the cell parameters, the space group,

compound name and formula, calculated density, critical comments, and

literature reference. During the year, the database has been

significantly upgraded and expanded. Approximately, 16,000 existing

inorganic entries have been revised, processed by NBS*AIDS83» evaluated,

and added to the data base. In addition, - 5,000 organic entries

corresponding to recently published data have been added.

To permit scientists to utilize the database, we are developing

software tools that can be distributed with the database or used to

search the database online at a central site. NBS search software,

which became an integral part of the Crystal Data Distribution Package

in June 1985 is designed to be used on a variety of computers. With

the lattice-matching algorithm, unknown compounds can be identified by

comparison with entries in the database once a cell has been determined

using diffraction techniques. The lattice-matching method offers a comprehensive technique to characterize solid-state materials and is now

in routine use at the National Bureau of Standards, in industrial

analytical laboratories, and by crystallographic data centers.

An online search system is available through the Canadian

Institute for Scientific and Technical Information and can be accessed

online by any scientists in North America or Europe. The types of data

that can be searched include chemical name and formula, cell parameters,

cell volume, crystal system, space group symbol and number, density,

bibliographic data, chemical class, plus additional data. 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.

Immediate future efforts of the Data Center will focus on several areas of activity. First, the Data Center must become operational in our new computer environment. NBS*AIDS83 will be adapted to the Hewlett

Packard computer. Second, minerals data will be processed and evaluated

in order to produce a book and a minerals subfile which can be marketed

on a small computer such as the IBM PC computer. Third, the database

and software components of the NBS Crystal Data Distribution Package

will be enhanced. The NBS Crystal Data File will be expanded with

respect to the number of entries and the data items per entry (e.g., a conventional cell will be added). The NBS*LATTICE program will be

expanded and the lattce-matching program function will be made more selective.

FLUID MIXTURES DATA CENTER

Neil A. Olien, Director

Center for Chemical Engineering, NBS

The Center is organized to compile and evaluate data on the

thermodynamic and transport properties of fluids and fluid mixtures.

These properties include formulations for the density and other

thermodynamic properties of pure fluids, the viscosity and thermal

conductivity of pure fluids, and the same properties for fluid mixtures.

The Center is also involved with the development of techniques to

predict transport properties of pure fluids from thermodynamic and

29
molecular data, to predict properties of mixtures from the properties of

pure fluids, and to interpolate and extrapolate data for properties over

a range of temperature, pressure, and — in the case of 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 MIPROP has been completed 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, nitrogen, oxygen, argon, ethylene,

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

butane. The package will be available from OSRD in the fall of 1985 in

standard tape version and on microcomputer disk, which is designed to be

compatible with most microcomputers.

A paper giving evaluated data for carbon monoxide equilibrium

properties is complete and in press and a paper on the transport

properties of argon is in lUPAC review.

A preliminary version of SUPERTRAPP is in the testing stages.

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.

Work is underway on the critical evaluation publications for the

alkanes.

Future plans include theoretical studies leading to the

development of new mixing rules, completion of SUPERTRAPP, critical

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

the corresponding states summary for methane-nitrogen system.

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.

30
The major activity of the Center during FY 85 involved working

towards the completion of the 1985 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 1985 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. Cohen is current Task Group Chairman). As

part of this effort, three papers on the fundamental physical constants

were written and published: "Impact of Quantized Hall Resistance on SI

Electrical Units and Fundamental Constants," Metrologia ^ 37 (1985);

"New Results from Previously Reported NBS Fundamental Constant

Determinations," J. Res. Natl. Bur. Stand. 91 ( 1985); and

"Electrical Units, Fundamental Constants, and the 1983 Least-Squares

Adjustment," IEEE Trans. Instrum. Meas. IM-3^, 155 (1985).

The principal focus of the Center during FY 86 will be the

completion and publication of the 1985 least-squares adjustment; it is

expected that a CODATA Bulletin giving the new set of recommended values

will be published in early 1986. Significant attention will also be

given to the organization of one or more sessions on the fundamental

constants and related work for the 1986 Conference on Precision

Electromagnetic Measurements to be held at NBS-Gaithersburg, June 23-27,

1986.

ION KINETICS AND ENERGETICS DATA CENTER

Sharon G. Lias, Director

Center for Chemical Physics, NBS

Since the publication in 1969 of NSRDS-NBS 26, "Ionization

Potentials, Appearance Potentials, and Heats of Formation of Gaseous

Positive Ions," the Ion Kinetics and Energetics Data Center has been

considered by the scientific public as the pre-eminent source of

authoritative evaluated data on the thermochemistry of ions in the gas

phase. The primary long range goals of the Data Center are to maintain

up-to-date computer-searchable archives of data on ionization potentials

appearance potentials, heats of formation of positive ions, ion-molecule

reaction-rate constants and equilibrium constants, and to publish authoritative evaluations of those data.

Recent publications include: (1) "Evaluated Gas Phase Basicities

and Proton Affinities of Molecules; Heats of Formation of Protonated

Molecules" Sharon G. Lias, Joel F, Liebman, and Rhoda D. Levin, Journal

of Physical and Chemical Reference Data 13, 695-808 (198^) (an up-date,

including data from 28 relevant papers which appeared since the compilation went to press, was prepared and distributed with the reprints, more

than 100 of which have been requested) and (2) "Absolute Values of Gas

Phase Proton Affinities and Basicities of Molecules: A Comparison Between Theory and Experiment," D. A. Dixon and S. G. Lias, Molecular

Structure and Energetics (J. F. Liebman and A. Greenberg, editors)

VCH Publishers, Inc., Florida (in press), an evaluation of theoretical

determinations of proton affinities which grew out of collaborative

contacts between the Data Center and Dr. David A. Dixon of the E. I. DuPont de Nemours Company.

31
Currently in progress is the final work on "Ion Thermochemistry"

by S. G. Lias, J. E. Bartmess, J. F. Liebman, J. L. Holmes, and R. D. Levin, a comprehensive and complete compilation of evaluated heats of

formation of more than 3000 positive and negative ions, to be submitted

soon for publication in the Journal of Physical and Chemical Reference

Data. The evaluation of the data for the years before 1981 (covered in our 1982 unevaluated publication, R. D. Levin and S. G. Lias,

"Ionization Potential and Appearance Potential Measurements, 1971-1981"

and earlier Data Center publications) has been completed. Current work

involves bringing the tables up-to-date by abstracting and evaluating

all data which have appeared in the literature since 1981. The list of

authors of this publication includes several outside collaborators, who

bring specialized expertise to the project. These are Dr. J. E. Bartmess of the University of Tennessee (thermochemistry of anions).

Dr. J. L. Holmes of the University of Ottawa (appearance potentials of

ions, and derivation of thermochemical and structural information on ions from mass spectrometric data), and Dr. Joel F. Liebman of the

University of Maryland Baltimore County (bonding theory and the

estimation of thermochemical data).

Plans for an evaluated compilation of data on ion-molecule rate

constants and reaction cross sections have been made and a literature

search for that project has been initiated.

Dr. J. E. Bartmess of the University of Tennessee is maintaining

computer -searchable up-to-date archives of anion thermochemistry as a continuing activity of the Data Center.

Extensive collaborative efforts on joint projects with the

Chemical Kinetics, Chemical Thermodynamics, and Electrolyte Data

Centers involving technical work on manuscript production, database

design, documentation, and liaison efforts concerned with computer

utilization were initiated during FY 85. Personnel from the Data Center

are working in collaboration with the other data centers toward the

documentation and implementation of a searchable database for the

archival data on chemical kinetics as well as for ionization potential

and appearance potential data.

JANAF THERMOCHEMICAL TABLES

Malcolm W. Chase, Jr., Director

Dow Chemical Company

Midland, Michigan

The JANAF Thermochemical Tables Center covers the thermodynamic

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

temperature range. Properties covered are heat capacity, entropy, Gibbs

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

formation, and the logarithm of the equilibrium constant for formation

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

Published tabulations involve 35 elements and their compounds.

The 35 elements are H, Li, Be, B, C, N, 0, F, Na, Mg, 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.

32
A revised and updated comprehensive edition of the JANAF Tables

will be published this year as a Supplement to the Journal of Physical

and Chemical Reference Data.

The JANAF Center is one of the five centers involved in the

preparation of the prototype CODATA Thermochemical Tables which are discussed in more detail under the Chemical Thermodynamic Data Center.

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 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.

Earlier this year a review of the microwave spectrum of SO 2 was published in the Journal of Physical and Chemical Reference Data as part

22 of the series ’’Microwave Spectra of Molecules of Astrophysical

Interest.” A paper entitled, ’’Recommended Rest Frequencies for Observed

Interstellar Molecular Microwave Transitions - 1984 Revision” has been

accepted for publication in the Journal of Physical and Chemical

Reference Data. This review provides the most accurate transition

frequencies available for the 5 known interstellar species. It contains

about 2545 transitions for 114 isotopic forms of these species.

During the next year we plan to complete a review on the microwave

spectra of hydrocarbons as Part III of the series ’’Microwave Spectral

Tables.

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. At the present time, a concise

updated summary publication in equation form is being prepared. At the

same time, the data files of the Center are being automated. This

automation will assist with the preparation and publication of the

summary publication and simplify future updating.

33
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 data base management

system.

NATIONAL CENTER FOR THE THERMODYNAMIC DATA OF MINERALS

John L. Haas, Jr., Director

U. S. Geological Survey

Reston, Virginia

The Center compiles, indexes, and evaluates data on the

thermodynamic and thermophysical properties of minerals, their synthetic

analogs, and geologic materials. These data are important for

geochemical purposes and useful industrially in the fields of metallurgy

and the synthesis and production of inorganic chemicals.

In particular, the Center develops critically evaluated

thermodynamic data for naturally occurring solid phases or their

chemical end members. Properties considered are heat capacity, entropy,

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

volume, molar compressibility, and molar expansivity, all as functions

of temperature, and phase diagrams of systems containing mineral phases.

The Center cooperates closely with the Chemical Thermodynamics Data

Center and the JANAF Thermochemical Tables Project.

Some recent activities have centered about properties of geologic

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

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 reponsible 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 5000 bibliographic entries

have been keyboarded. A software package for efficient digitization,

editing, and plotting of binary ceramic phase diagrams is now being used

routinely. Many binary phase diagrams were plotted in camera-ready form

34
using this system. Work has progressed on a similar package for ternary

systems, specifically designed for the most efficient use in this data

center. Additionally, the task of evaluating diagrams for inclusion in

Volumes 6 and 7 of the PDFC Series has progressed steadily.

During the next year, the momentum of the database computerization

effort will be increased. Funds from the ACerS fundraising activity

have become available so that ACerS research associates can be hired 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.

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 compound of specified composition. The algorithm involves use of

the Center’s database and the application of suitable intepolation

procedures. The development has been pushed to the stage where the

generation of photon cross sections can be easily carried out

interactively from a computer terminal. (c) Preliminary tables have

been prepared of proton stopping powers and ranges from about 200

materials in the energy region 1 keV to 1 GeV. These tables were generated using Bethe's stopping power theory above, and experimental

data below, 1 MeV.

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.

35
Support of the Center is shared by OSRD and the DOE Office of Basic

Energy Sciences.

Critical reviews on superoxide rate constants in aqueous solution

and on triplet-triplet absorption spectral data - representing more than

1143 individual organic species, will soon be published in JPCRD,

Other data compilations in progress include; intersystem crossing

quantum yields, one-electron reduction potentials involving

radicals in aqueous solution, rate constants for transients in

aqueous solutions of actinides, 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. A searchable on-line

bibliographic data base is available to users of the Radiation

Laboratory on DOE/RECON at Oak Ridge.

Publication of the biweekly and cumulative bibliographies is being

continued.

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 has

been accepted by the JPCRD. 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.

The Center also prepares the section on organic compounds for the

Bulletin of Chemical Thermodynamics which is published annually.

36
THERMODYNAMIC RESEARCH LABORATORY

Buford D. Smith, Director

Washington University

St. Louis, Missouri

This Laboratory compiles and evaluates data on the vapor-liquid

equilibrium, excess enthalpy, and excess volume of binary subcritical

fluid mixtures and data on the vapor pressures, enthalpies of

vaporization, saturated-liquid densities, and virial coefficients of

pure fluids which are components of the mixtures. The laboratory is

funded jointly by industry and the Office of Standard Reference Data

(OSRD). It covers a wide range of fluid mixtures, but its work for OSRD

is focused on hydrocarbon-hydrocarbon systems with carbon numbers

^2 “ ^8 mixtures of hydrocarbons with aliphatic alcohols.

Papers on the benzene-hexane and benzene-cyclohexane systems

have been published and comprehensive papers on all other C^ - C^

systems have been submitted for publication. Currently, work is being

carried out on hydrocarbon-aliphatic alcohol systems.

37
PROJECTS (Physical Data Program

CRITICAL COMPILATION OF MASS SPECTRAL DATA

Steve Down

Mass Spectral Data Centre

Nottingham, England

Source of Support : NBS

This project compiles, evaluates, and enters mass spectra into the

Mass Spectral Database. The data are collected from the open literature

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

through application of a quality index algorithm. The high-quality

spectra are added to the database.

This year a new Memorandum of Understanding between NBS and the Royal

Society of Chemistry has been drawn up. We are presently waiting for

acceptance of that MOU by Nottingham. The new MOU is a direct result of

the new management structure for the Mass Spectral Database Project. Upon

acceptance of the MOU, NBS will resume support of mass spectral data

collection and evaluation at Nottingham.

COMPILATION OF ATOMIC WAVELENGTHS BELOW 2000 ANGSTROMS

Raymond L. Kelly

U.S. Naval Postgraduate School

Monterey, California

Source of Support : NSF

This project has completed a compilation of atomic spectral lines

with wavelengths below 2000 A. A manuscript is being prepared for

publication as a major supplement to the Journal of Physical and Chemical

Reference Data. The compilation will cover the elements hydrogen through

krypton.

In the future, this type of work will be done within the NBS Atomic

Energy Levels Data Center. Increased NBS and OA resources have been

obtained to allow the expansion in the Data Center.

K SHELL IONIZATION BY HYDROGEN AND HELIUM IONS

Gregory Lapicki

East Carolina University

Greenville, North Carolina

Source of Support: DOE

This project has been completed, and a manuscript entitled ”K Shell

X-ray Production by Hydrogen and Helium Ions in The Elements (Z= 4 to

92)," has been submitted to the journal. Atomic and Nuclear Data Tables.

The work presents x-ray production cross sections along with comparisons

to theoretical results.

38
DIGITIZATION OF THE COBLENTZ SOCIETY INFRARED DATABASE

William Strauss

Johns Hopkins Applied Physics Laboratory

Columbia, Maryland

Source of Support: EPA, NIH

This project was established to digitize The Coblentz Society

database of evaluated reference infrared spectra of substances in the

condensed phase. A mini -computer -based digitization system at the Johns

Hopkins Applied Physics Laboratory was utilized to generate the spectra.

The project has been completed. Magnetic tapes containing over 4100

digitized spectra have been delivered. Presently only the digitized

spectra and substance identifier numbers are in automated form.

Information such as substance names, formulas, etc., must be merged with

the existing database.

SOFT X-RAY INTERACTIONS WITH MATTER

E. B. Saloman

National Bureau of Standards

Gaithersburg, Maryland

Source of Support: DOE, NBS

A pilot project is in progress within the Photon and Charged Particle

Data Center to compile and evaluate soft x-ray cross sections (100 eV to

10 keV). Requirements for these cross sections exist, for example, in the

following fields: lithography in the manufacture of integrated circuits,

EXAFS method for determination of atomic distributions in amorphous

materials, trace element analysis by x-ray emission spectroscopy, nuclear

explosion diagnostics, design of x-ray lasers, and calculation of x-ray

and particle beam radiation effects.

A study has been carried out in the energy region 1-100 keV of the total

experimental database of x-ray cross sections versus the theoretical

results using Scofield’s photoionization cross sections for elements

Z=1-92. Another study is in progress covering the energy range 100-1000

eV, comparing the experimental database for elements Z=1-92 with Henke's

semi -empirical data and Scofiled’s theoretical calculation (both direct

and renormalized). The preliminary results indicate that for this energy

range it is better not to perform Hartree-Slater to Hartree-Fock

renormalization on the theoretical calculation. The graphical results

show directly the status of agreement between theory, Henke's

recommendations, and the various data sets. They permit the user to

evaluate the uncertainty of a given choice of cross section value.

39
MEDICAL PHYSICS DATA BOOK (2ND edition)

Medical Physics Data Group

American Association of Physicists in Medicine

Source of Support: AAPM, NBS

The American Association of Physicists in Medicine (AAPM) has

requested that a second edition of the highly successful Medical Physics

Data Book be produced for use by hospital physicists. The handbook,

which provides physical and chemical data related to radiologic and

nuclear diagnostic and therapeutic techniques, will be expanded to include new information in all existing areas as well as subjects such as nuclear

magnetic resonance (NMR) imaging.

Work is being carried out by the Medical Physics Data Group of the

AAPM. This group was constituted by the Association to monitor important

data requirements and respond to them.

CRITICAL COMPILATIONS AND REVIEWS OF DATA DESCRIBING THE ELECTRON IMPACT

EXCITATION OF ATOMS AND ATOMIC IONS

Jean W. Gallagher

University of Colorado

Boulder, Colorado

Source of Support : NSF

This project will support three related efforts which all address

aspects of the fundamental process of electron impact excitation of atoms

and singly-and multiply-charged atomic ions. 1) Measured cross sections

and excitation functions will be reviewed. 2) Collisional allignment and

orientation of the charge cloud will be reviewed and compared to

theoretical data. 3) Calculated collision strengths and cross sections

for all atomic ions and transitions reported in the last two decades will

be evaluated, and the most accurate data will be compiled.

SPECTROSCOPIC PROPERTIES OF EXCITED ELECTRONIC STATES OF SMALL POLYATOMIC

TRANSIENT MOLECULES

Marilyn E. Jacox

National Bureau of Standards

Gaithersburg, Maryland

Source of Support: DOE

This project will prepare a compilation of experimentally determined

spectroscopic properties of the bound and dissociative excited electronic

states of covalently bonded transient molecules. This compilation will be

useful to spectroscopists , photochemists, laser scientists, quantum

chemists, chemical kineticists, and surface scientists concerned with

problems in such diverse fields as combustion, energy generation,

atmospheric chemistry, and chemical synthesis.

40
PROJECTS (Chemical Data Program)

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 methods for expressing the

thermodynamic properties of aqueous electrolyte solutions over a wide

range of temperatures. This year, a new correlation was developed for the

thermodynamic properties of CaCl2 solutions.

In addition, a protocol for the computer transfer of electrolyte

solution properties data is now being tested.

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>t completion; some other elemental groups are now at the 80-90? level.

41
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 regions.

In September 1984, the International Association for the Properties

of Steam adopted the formulations of the thermodynamic properties of H

2 O

and D

2 O and authorized the preparation of the releases. These were written and circulated among all member countries by the end of 1984.

After receiving input from some member countries, these releases were

finalized.

During the past year, a draft release was also prepared for the

thermal conductivity and viscosity of H

2 O. This release was adopted,

subject to editorial changes, at ' the lAPS executive meeting in

September, 1985.

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

The polar fluids project has turned toward the development of a thermodynamic surface for the mixture of H

2 O and CO2

. The methods being

utilized are based on the theoretical techniques developed for the

thermodynamic surface of H

2 O.

The ability to calculate the surface for a mixture is dependent on accurately describing the interactions between unlike molecules. It is

hoped that further development of these procedures will lead to the

ability to determine the thermodynamic surface for mixtures of polar

molecules

42
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.

Articles will be prepared for the Journal of Physical and Chemical

Reference Data giving in addition, reviews of the databases and an assessment of the accuracy of the calculated values.

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.

CRITICAL EVALUATION OF HIGH TEMPERATURE KINETIC DATA

N. Cohen

Aerospace Corporation

Los Angeles, California

Source of Support: DOD and NBS

This project compiles and disseminates evaluated data sheets

describing the high-temperature kinetics of selected chemical reactions

found to occur in rockets and jets.

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

sheets have been compiled to date. In addition, several manuscripts have

been written. Some have been published as internal reports, and the rest

have or will appear in outside journals. One paper was published in the

Journal of Physical and Chemical Reference Data.

An additional 217 data sheets are being prepared. Systems covered

are:

H2-O2, hydrocarbon-02, hydrogen-halogen, metal-02,

O2 energy transfer, haloalkane-02 , NH2-O2.

43
DIPPR DATA PROJECTS

AIChE

New York, New York

Source of Support: NBS, Industry

DIPPR supports a number of data compilation, evaluation, and

prediction projects with cooperative funding from industry and Government.

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

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

in the production of critically evaluated data for industry.

NBS is involved with 3 DIPPR activities: the preparation of a data

prediction manual, preparation of a data book on phase equilibria in

aqueous electrolyte systems and a data compilation for industrially

important chemicals. NBS supports the preparation of the data prediction

manual and also the preparation of an automated version of the manual.

The data book on aqueous electrolytes is being readied for publication.

It will contain data and bibliographies prepared by NBS.

NBS also supported the preparation of an interactive automated

version of the data compilation which will, when completed, provide access

to data on over 1,000 selected compounds. The first version of that

database is nearly complete. NBS and AIChE have also signed a new agreement which outlines how the two organizations will cooperate in

disseminating the DIPPR database.

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.

These techniques are now being applied to a somewhat more complex set

of fluids: H2, N2, O2, CO, CO2, N2O, CH4, C2H11. C2H5, CF5 and SF5. The

intent is to provide definitive data on the equilibrium and transport

properties of these gases and their mixtures in the region of low density.

These methods will also be extended to include some polar gases such as the weakly polar NO and the more strongly polar HCl, H2, and SO2.

44
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 (lUPAC).

The Subcommittee concerns itself with topics of international

scientific or technical significance requiring agreement, regulations,

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) Formulations of standards of viscosity and

thermal conductivity in cooperation with the standards institutions of

Japan, the United States, and the Federal Republic of Germany.

45
PROJECTS (Materials Properties)

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.

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

organometallic materials. From these entries, selected information will

be used to update the NBS Crystal Data ID File, which is available for

on-line use.

OSRD BINARY PHASE DIAGRAM EVALUATION PROJECTS

Rare Earth Alloys

K. A. Gschneidner

Iowa State University

Ames , Iowa

Source of Support; DOE

Copper Alloys

D. E. Laughlin

Carnegie-Mellon University

Pittsburgh, Pennsylvania

Source of Support: NSF

46
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 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
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 will critically examine 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 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.

CREVICE CORROSION BEHAVIOR OF STAINLESS STEELS IN MARINE ENVIRONMENTS

T. S. Lee

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 will be 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.

48
COMPUTER EVALUATION MODELS FOR POWDER DIFFRACTION DATA

E. Evans and W. Wong-Ng

JCPDS-International Centre for Diffraction Data

Swarthraore, 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 will examine all

problem powder data to resolve the problems. In addition, a model will be

developed for comparing calculated and experimental powder patterns.

THERMOCHEMICAL MODELING OF COMPLEX CERAMIC PHASE EQUILIBRIA

K. E. Spear

Pennsylvania State University

University Park, Pennsylvania

Source of Support: DOE

This project will develop and test a thermodynamic solution model and

database for representing complex equilibria in multicomponent liquid

oxide systems of industrial importance. In particular, the model will be

used to calculate higher-order system phase equilibria. Such a model

would greatly facilitate extending ceramic phase diagrams into regions

where no experimental data exist.

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 will be critically reviewed on the basis of testing

method, specimen geometry, and data reduction techniques. The results

will include tensile properties if available.

49
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.

THERMODYNAMIC REFERENCE DATA OF ELEMENTS AND BINARY ALLOYS

Pramod D. Desai

CINDAS

Purdue University

West Lafayette, Indiana

Source of Support: NSF

A key component of the NBS/ASM phase diagram evaluation program is

the use of modeling software to ensure thermodynamic consistency. This

project focuses on compiling and evaluating the thermodynamic data for a selected number of elements and alloys for use by evaluators in the

NBS/ASM program. It will initially concentrate on Fe, Al,and Ti alloys.

STANDARDS FOR COMPUTERIZATION OF MECHANICAL PROPERTY DATA

Jack Westbrook

Knowledge Systems, Inc.

Scotia, New York

Source of Support: Army

The move towards providing computer access to materials data such as mechanical properties has led to some potential problems caused by the ease with which computers can combine data from different sources. This

project is examining these problems for a few mechanical properties of a small number of materials. The result will be a set of recommendations

for new procedures and standards which can be the basis of broader

activities by U.S. engineering standards groups and NBS.

50
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 in 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 will prepare a compilation of evaluated sputtering yield data for

several ion species and energies for targets of pure elements.

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.

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 is to identify the parameters which are important for the

evaluation of corrosion susceptibility of these steels.

51
PUBLICATIONS IN 1985

Journal of Physical and Chemical Reference Data, Volume 14

No. 1

Thermodynamic Properties of Key Organic Oxygen Compounds in the Carbon

Range C^ to Cj^. Part 1. Properties of Condensed Phases

Randolph C. Wilhoit, Jing Chao, and Kenneth R. Hall

Standard Chemical Thermodynamic Properties of Alkylbenzene Isomer Groups

Robert A. Alberty

Assessment of Critical Parameter Values for H

2O and D2O

J. M. H. Levelt Sengers, J. Straub, K. Watanabe, and P. G. Hill

The Viscosity of Nitrogen, Oxygen, and Their Binary Mixtures in the

Limit of Zero Density

Wendy A. Cole and William A. Wakeham

The Thermal Conductivity of Fluid Air

K. Stephan and A. Laesecke

The Electronic Spectrum and Energy Levels of the Deuterium Molecule

Robert S. Freund, James A. Schiavone, and H. M. Crosswhite

No. 2

Microwave Spectra of Molecules of Astrophysical Interest. XXII.

Sulfur Dioxide (SO2

) F. J. Lovas

Evaluation of the Thermodynamic Functions for Aqueous Sodium Chloride from

Equilibrium and Calorimetric Measurements below 15^°C

E. Colin W. Clarke and David N. Glew

The Mark-Houwink-Sakurada Equation for the Viscosity of Linear

Polyethylene

Herman L. Wagner

No. 3

The Solubility of Mercury and Some Sparingly Soluble Mercury Salts in

Water and Aqueous Electrolyte Solutions

H. Lawrence Clever, Susan A. Johnson, and M. Elizabeth Derrick

A Review and Evaluation of the Phase Equilibria, Liquid-Phase Heats of

Mixing and Excess Volumes, and Gas-Phase PVT Measurements for Nitrogen + Methane

A. J. Kidnay, R. C. Miller, E. D. Sloan, and M. J. Hiza

52
The Homogeneous Nucleation Limits of Liquids

C. T. Avedisian

Binding Energies in Atomic Negative Ions; II

H. Hotop and W. C. Lineberger

Energy Levels of Phosphorus, PI through PXV

W. C. Martin, Romuald Zalubas , and Arlene Musgrove

Standard Chemical Thermodynamic Properties of Alkene Isomer Groups

Robert A. Alberty and Catherine A. Gehrig

Standard Chemical Thermodynamic Properties of Alkylnaphthalene Isomer

Groups

Robert A. Alberty and Theodore M. Bloomstein

No. 4

Carbon Monoxide Thermophysical Properties from 68 to 1000 K at Pressures

to 100 MPa

Robert D. Goodwin

Refractive Index of Water and Its Dependence on Wavelength, Temperature,

and Density

I. Thormahlen, J. Straub, and U. Grigull

Viscosity and Thermal Conductivity of Dry Air in the Gaseous Phase

K. Kadoya, N. Matsunaga, and A. Nagashima

Charge Transfer of Hydrogen Ions and Atoms in Metal Vapors

T. J. Morgan, R. E. Olson, A. S. Schlachter, and J. W. Gallagher

Reactivity of HO2 /O 2 Radicals in Aqueous Solution

Benon H. J. Bielski , Diane E. Cabelli, Ravindra L. Arudi , and

Alberta B. Ross

The Mark-Houwink-Sakurada Equation for the Viscosity of Atactic

Polystyrene

Herman L. Wagner

Standard Chemical Thermodynamic Properties of Alkylcyclopentane Isomer

Groups, Alkylcyclohexane Isomer Groups, and Combined Isomer Groups

Robert A. Alberty and Young S. Ha

53
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)

Atomic Energy Levels of the Iron Period Elements: Potassium through

Nickel

,

J. Sugar and C. Corliss

(Supplement 2)

Data Publications in NBS Series

Selected Tables of Atomic Spectra, Atomic Energy Levels and Multiplet

Table - 0 III

Charlotte E. Moore

NSRDS-NBS 3, Section 11

Other Publications in NBS Series

PIPE/ 1000 - An Implementation of Piping on an HP-1000 minicomputer

N.L. Seidenman

NBS Technical Note 1208

Chemical Thermodynamics in Steam Power Cycles; Data Requirements

Otakar Jonas and Howard J. White, Jr.

NBSIR 85-3205

Computerizing Materials Data - A Workshop for the Nuclear Power Industry

John Rumble, Jr., and Jack H. Westbrook

NBS-SP 689

Standards and Metadata Requirements for Computerization of Selected

Mechanical Properties of Metalic Materials

Jack H. Westbrook

NBS-SP 702

Standard Reference Data Publications - 1964-1984

Joan C. Sauerwein and Geraldine R. Dalton

NBS-SP 708

Data Publications from Other Publishers

Bulletin of Alloy Phase Diagrams, Vols. 5 & 6, 1985

L. H. Bennett, Editor

American Society for Metals

(Evaluations done by NBS Alloy Phase Diagram Data Center and

OSRD-funded projects)

Ag-Dy Ba-Li Fe-Mg

Ag-Er Ba-Rb Fe-Au

Ag-Eu Ba-Cr Fe-Rh

Ag-Nd Be-Cs Ga-Ti

Ag-Pr Be-K In-V

Ag-Gd Be-Li K-Mg

54
Ag-Ho Be-Na K-Sr

Ag-Sm Be-Rb Mg-Rb

Ag-Tb Bi-Ti Mg-Na

Ag-Tm C-V Na-Sr

Ag-Yb Ca-Cr Np-Pu

Ag-Fe Ca-Cs Np-U

Al-Sb Ca-K Pb-Ti

Al-Hg Ca-Na Pu-Th

Al-P Ca-Rb Rb-Sr

Al-As Ca-Cu Si-V

Ba-K Cr-Mg Th-V

Ba-Na Cr-Rd

Ba-Cu Cr-Sr

Ba-Cs Cu-Pb

Bibliographies and Indexes from Other Publishers

Biweekly List of Papers on Radiation Chemistry and Photochemistry, Vol.

18, 1985

Radiation Chemistry Data Center

Biweekly List of Papers on Radiation Chemistry and Photochemistry, Annual

Cumulation with Keyword and Author Indexes, Vol. 17, 1984

Radiation Chemistry Data Center

Bulletin of Chemical Thermodynamics, Vol. 26, 1983

Robert D. Freeman, editor

lUPAC Commission on Thermodynamics and Thermochemistry

55
PUBLICATIONS SCHEDULED FOR 1986

Journal of Physical and Chemical Reference Data

Triplet-Triplet Absorption Spectra of Organic Molecules in Condensed

Phases

Ian Carmichael and Gordon Hug

Recommended Rest Frequencies for Observed Interstellar Molecular Microwave

Transitions-1 984 Revision

F. J. Lovas

Thermodynamic Properties of Ethylene from the Freezing Line to 450 K at

Pressures to 260 MPa

M. Jahangiri, R. T. Jacobsen, and R. B. Stewart

Standard Chemical Thermodynamic Properties of Alkyne Isomer Groups

Robert A. Alberty and Ellen Burmenko

New International Formulations for the Thermodynamic Properties of Light

and Heavy Water

J. Kestin and J. V. Sengers

Thermodynamic Properties of Twenty-One Monocyclic Hydrocarbons

O. V. Dorofeeva, L. V. Gurvich, and V. S. Jorish

Thermodynamic Properties of Iron and Silicon

P. D. Desai

Electrical Resistivity of Chromium, Cobalt, Iron and Nickel

T. K. Chu and C. Y. Ho

High Temperature Vaporization Behavior of Oxides

R. H. Lamoreaux and D. L. Hildenbrand

Thermochemical Data on Gas-Phase Ion-Molecule Association and Clustering

Reactions

R. G. Keese and A. W. Castleman, Jr.

Electrical Resistivity of Niobium and Titanium

R. N. Bogaard, H. M. James, and C. Y. Ho

Thermodynamic Properties of Key Organic Oxygen Compounds in the Carbon

Range Cl to C4 Part 2 Ideal Gas Properties

Jing Chao, Kenneth R. Hall, and Kenneth N. Marsh

Computer Methods Applied to the Assessment of Thermodynamic Data

S. P. Kirby, E. M. Marshall, and J. B. Pedley

56
Evaluated Kinetic Data for High Temperature Reactions Volume 5

D. L. Baulch, M. Bowers, and D. G. Malcolm

Thermodynamic Properties of Selected Elements

P. D. Desai

Thermodynamic Properties of Nitrogen from the Freezing Line to 2000K at

Pressures to 1000 MPa

R. T. Jacobsen, R. B. Stewart, and M. Jahangiri

Cross-Sections for Collisions of Electrons and Photons with Nitrogen

Molecules

Y. Itikawa, M. Hayashi and A. Ichimura

Thermodynamic Properties of Selected Binary Aluminum Alloy Systems

P. D. Desai

Chemical Kinetic Data Base for Methane Combustion

W. Tsang and R. L. Hampson

Supplements

Atomic and Ionic Spectrum Lines Below 2000 Angstroms

Raymond L. Kelly

NSRDS-NBS Series Publications Scheduled for 1986

Tables of Experimental Rate Constants for Chemical Reactions Occurring in

Combustion (1971-1982)

J. Herron

Data Publications from Other Publishers Scheduled in 1986

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

Bibliographies and Indexed from Other Publishers Scheduled in 1986

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

Bulletin of Chemical Thermodynamics, Vo. 27, 1984

Robert D. Freeman, Editor

lUPAC Commission on Thermodynamics and Thermochemistry

57
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58

^5'
Appendix A

LIST OF

AAAS

AAPM

ACerS

ACS

AIAA

AIChE

AIME

AIP

API

APL

APS

ASM

ASME

A STM

BAPD

CAC

CAD

CAM

CAS

CBS

CCE

CCP

CINDAS

CIS

CISTI

CODATA

CRR

CSIN

DA ROOM

DARPA

DECHEMA

DIPPR

DOD

DOE

EMF

EPA

ESCA

EXAFS

FDA

FIZ

FY

GPE

GPSDC

GRI

HP

lAPS

ICDD

ICSU

IMSE

ACRONYMS AND ABBREVIATIONS

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

Computer-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)

International Council of Scientific Unions

Institute for Materials Science and Engineering

59
INCRA

lUPAC

JANAF

JCAMP

JCPDS

JCPDS-ICDD

JILA

LEED

MPC

MSDC

NACE

NAS

NBS

NCI

NEL

NIH

NLM

NML

NMPDN

NMR

NRC

NSF

NSRDS

OA

QMS

ONR

OSRD

OSTP

PDFC

PL

PMFC

PMS

RCDC

SAE

SPE

SRD

SRM

SIRS

TRAPP

UNESCO

uses

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-Uni versity of Colorado

Low Energy Electron Diffraction

Metal 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

60
Appendix B

OFFICE OF STANDARD REFERENCE DATA

6l
STAFF OF THE OFFICE OF STANDARD REFERENCE DATA

Appendix C

Director - Dr. David R. Lide, Jr.

Secretary, Mrs. Margaret J. Bradley

Clerk-typist, Miss Deborah L. Justus

Telephone: (301) 921-2467

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

publications

Administrative Officer - Mrs. Alice A. Dugan

Telephone: (301) 921-2468

Fiscal and budgetary matters; contracting; procurement;

personnel

Program Manager - Dr. Sherman P. Fivozinsky

Secretary, Mrs. Regina M. Marmo

Telephone: (301) 921-2104

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) 921-2581

Management of Chemical Data Program - kinetic, thermochemical,

and thermophysical data

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

Secretary, Mrs. Jeanne R. Bride

Telephone: (301) 921-3441

Management of Materials Properties Data Program - mechanical

properties, corrosion, phase diagrams

Reference Center

Mrs. Joan C. Sauerwein

Telephone: (301) 921-2228

Coordination of OSRD 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

Data Systems Development Group

Group Manager - Mrs. Bettijoyce B. Molino

Telephone: (301) 921-2050

Management of OSRD activities to assist in data center

automation and retrieval techniques, computer typesetting

techniques, computerized databases

62
Mrs. Judith T. Calabrese

Telephone: (301) 921-2164

Computer typesetting of NSRDS publications via the Bedford

Computer System; software control of the Bedford System and user interface to that system

Mrs. Geraldine R. Dalton

Telephone: (301) 921-2164

Development of software for data automation of data center

activities

Ms. Sharon L. Pennell

Telephone: (301) 921-2164

Maintenance and enhancement of OSRD's Hewlett Packard 1000; user interface to HP 1000, programming support

Mrs. Constance L. Seymour

Telephone: (301) 921-2554

Data input and verification; editing of data files; processing

of files received from outside data centers; general

programming support; assistance in preparation of interactive

programs for sale via magnetic tape

Mrs. Joan M. Tapocik

Telephone: (301) 921-2554

General programming support; development of microcomputer

versions of databases and software

63
Appendix D

PUBLICATIONS BY OSRD STAFF

Tools for the Automated Handling of Evaluated Data, Bettijoyce B. Molino , Proceedings of the 9th International CODATA Conference (North-Holland

Publishing Company, 1985)

The Role of Computers in the Generation and Dissemination of Technical Data,

David R» Lide, Jr. , 10th lAPS Conference Proceedings

Chemical and Spectral Databases; A Look into the Future, John R» Rumble, Jr,

and David R. Lide, Jr. , J. Chem. Info. Comp. Sci. 25, 231-235 (1985)

Computerizing Materials Data - A Workshop for the Nuclear Power Industry,

John Rumble, Jr. and Jack H. Westbrook, NBS Special Publication 689

(U.S. Department of Commerce, Washington, DC, 1985)

Computerized Materials Data - A Workshop for Ground Vehicle Engineering,

John Rumble, Jr. , M. R. Mitchell, and R. Thomas Northrop (Society of

Automotive Engineers, Inc., Warrendale, PA, 1985)

Chemical Thermodynamics in Steam Power Cycles Data Requirements, Proceedings

of a Workshop held at the National Bureau of Standards, Gaithersburg,

Maryland, February 8-9, 1983» Howard J. White, Jr. , Otakar Jonas, NBSIR

85-3205.

Thermodynamic Data Bases in the U.S. National Standard Reference Data System,

Howard J. White, Jr. , Proceedings of The First CODATA Symposium on Chemical

Thermodynamic and Thermophysical Properties Data Bases, Paris, France,

September 9-10, 1985,

64
Appendix E

INVITED TALKS AND PRESENTATIONS BY OSRD STAFF

Introduction to Bedford Mark-up, NBS, Gaithersburg, MD, April 1985

Judith T. Calabrese

Workshop on Bedford Mark-up, NBS, Gaithersburg, MD, April 1985

Judith T. Calabrese

Automated Production of Bibliographic Files Using the ABCUP Programs,

NBS, Gaithersburg, MD, May 1985

Geraldine Dalton

A Report on the Infrared Spectra Digitization Project Joint Committee on Atomic and Molecular Physical Data Meeting, New Orleans LA, Feb 1985.

Sherman P. Fivozinsky

The NBS Standard Reference Data Program, DOC Productivity Theme Task Group

on Information, Washington, DC, February, 1985.

Sherman P. Fivozinsky

The OSRD Physical Data Program (round table participant) Workshop on Atomic Data for Fusion and Astrophysics, Daresbury Laboratory, Warrington,

England, March 1985

Sherman P. Fivozinsky

New Computer-readable Databases of Electron and Positron Stopping Powers

and Photon Interaction Cross Sections, AAPM Annual Meeting Seattle,

Washington, August, 1985.

Sherman P. Fivozinsky

National and International Reference Data Programs, Bell Laboratories,

Muray Hill, NJ, April 10, 1985

David R. Lide, Jr.

The Role of CODATA in Database Development. First CODATA Symposium on Thermodynamic and Thermophysical Property Database, Paris, September 10,

1 985.

David R. Lide, Jr.

Support for Critical Data Compilations in the United States, ACS Committee

on Science, Task Force on Scientific Numerical Data Meeting, Miami Beach,

FL, May, 1985.

David R. Lide, Jr.

Overview of HP 1000 Upgrade from F-Series to A-Series for All Users,

NBS, Gaithersburg, MD, February 1985

Sharon Pennell

Computerized Materials Data, January 1985

Symposium on Information Science, Science Council of Japan, Tokyo

Department of Nuclear Engineering, Tokyo University

Ministry of International Trade and Industry, Tokyo

Institute of Information Science and Electronics, University of Tsukuba

National Research Institute of Metrology, Tsukuba

John R. Rumble, Jr.

65
Progress Towards Computer Access to Materials Data, WATTec National Energy

Conference, Knoxville, TN, February 1985

John R. Rumble, Jr.

Computerized Materials Data, Annual Meeting of Gasket Fabrication

Association, St. Petersburg, FL, March 1985

John R. Rumble, Jr.

Chemical Bonding Models - How Electron Scattering Tests Them, Tulane

University, New Orleans, LA, April 1985

John R. Rumble, Jr.

Review of Computerized Information System Development, DOE/ASME/NBS

Tribology Data Workshop, NBS, Gaithersburg, MD, July 1985

John R. Rumble, Jr.

Computerized Materials Data - A Progress Report, 1985 National Meeting of

AIChE, Seattle, WA, August 1985

John R. Rumble, Jr.

Building In-House Chemical Databases, Chemical Information Symposium of

ACS National Meeting, Chicago, IL, September 1985

John R. Rumble, Jr.

Information Science and Materials Data, Plenary Lecture, CODATA Materials

Data Workshop, Schluchsee, FRG, September 1985

John R. Rumble, Jr.

Need for ASTM Standard Development Activity, Planning Meeting on Materials

Property Data at ASTM, Philadelphia, PA, October 1985

John R. Rumble, Jr.

The Changing Nature of Technical Information, Advanced Technology Update

Symposium, Materials Week '85, Toronto, Canada, October 1985

John R. Rumble, Jr. and Jack H. Westbrook

Computerization of Military Handbook 5, Mil-Handbook 5 Committee,

Savannah, GA, October 1985

John R. Rumble, Jr.

Using Computers for Engineering Data, ASIS '85 Annual Meeting,

Las Vegas, NV, October 1985

John R. Rumble, Jr.

Introduction to Bedford Mark-up, NBS, Gaithersburg, MD, April 1985

Constance L. Seymour

Current Status and Future Trends in Thermophysical Property Research,

Spring National AIChE Meeting, Houston, Texas, March 1985.

Howard J. White, Jr.

66
Thermodynamic Data Bases in the U.S. National Standard Reference Data

System, Paris, France, The First CODATA Symposium on Chemical

Thermodynamic and Thermophysical Properties Data Bases, Paris, France,

September 1985.

Howard J. White, Jr.

Comprehensive, Consistent Thermodynamic Tables: A report on the

activities of CODATA, The First CODATA Symposium on Chemical Thermodynamic

and Thermophysical Properties Data Bases, Paris, France, September 1985.

Howard J. White, Jr.

67
Appendix F

TECHNICAL AND PROFESSIONAL COMMITTEE PARTICIPATION AND LEADERSHIP

Judith T. Calabrese

Bedford Composition System Users Group

Alice A, Dugan

NML Administrative Council

NML Women's Personnel Panel (NBS)

Sherman P, Fivozinsky

Intragency Atomic and Molecular Physics Coordinating Group

NBS Discussion Group on Atomic Physics (steering commmittee)

Joint Committee on Atomic and Molecular Physical Properties (JCAMP),

Executive committee-APS representative.

Chairman, Nominations Committee

DOC Productivity Task Force on Information

AAPM Medical Physics Data Group

Chairman, Organizing Committee, 1987 International Workshop on Atomic Data

for Fusion and Astrophysics

David R. Lide, Jr.

1985 Herbert P. Broida Prize Committee, APS (Chairman)

American Institute of Physics (AIP Publication Board)

Committee on Nomenclature, ACS

Section Committee, Chemistry, AAAS

Petroleum Research Fund Advisory Board, ACS

Journal of Physical and Chemical Reference Data (Editor)

Committee on Data for Science and Technology of International Council

of Scientific Unions (Secretary General)

Physical Chemistry Division, lUPAC (President)

Committee on Chemical Databases, lUPAC (Chairman)

Advisory Council, Engineering Information, Inc.

Advisory Committee, Particle Data Center

68
Bettljoyce B. Molino

NBS User Committee for Scientific Computing

NBS PC Users Committee

NBS National Measurement Laboratory Women's Personnel Panel

ACS Division of Chemical Information - Treasurer

ACS Division of Chemical Information - Long-Range Planning Committee

ACS Committee on Science - Task Force on Scientific Numeric Data

CODATA Task Force on a Referral Database

Bedford Composition System Users Group

John R« Rumble, Jr.

ASTM Committee E-42 Surface Analysis

ASME Task Force on Materials Data for High Temperature Design and Analysis

Peer Review, DOE Office of Oil, Gas, Shale and Coal Liquids Information

System

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

Organizing Committee, Corrosion Data Workshop

Steering Committee, Workshop on Materials Data Resources for the Petroleum

Industry

Organizing Committee, Computerizing Materials Data - A Workshop for the

Database Industry

Constance L, Seymour

Bedford Composition Systems Users Group

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 (lUPAC) (Secretary)

69
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)

70
Appendix G

Public Law 90-396

90th Congress, H. R. 6279

July 11, 1968

3n2ct

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 asserribled,

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

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

Sec. 2. For the purposes of this Act

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

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

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

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

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

utilize the reference data seiwices and facilities of other agencies and

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

section shall be deemed complementary’ to existing authority, and

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

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

Sec. 4. To provide for more effective integration and coordination of

standard reference data activities, the Secretary, in consultation with

other interested Federal agencies, shall prescribe and publish in the

Federal Register such standards, criteria, and procedures for the preparation and publication of standard reference data as may be necessary

to cjirry out the provisions of this Act.

Sec. 5. Standard reference data conforming to standards established

by the Secretary may be made available and sold by the Secretary or by a person or agency designated by him. To the extent practicable

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

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

received sliall be subject to the Act of March 3, 1901, 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 Code, the Secretary may secure copyright and renewal thereof on behalf of the United States as author

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

Standard Referenoe Data Aot.

82 STAT. 339

82 STAT. 340

Colie otl on and publication of standard referenoe data.

Standards, eto. PublioatlcD In Federal Register.

Sale of reference data. Cost recovery.

31 Stat. 1449; Ante , p. 34. U. S. oopjrrlght and reneiial rights.

61 Stat. 655; 76 Stat. 446.

71
82 STAT.

Appropriati on.

Short title*

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

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

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

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

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

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

1969 imless previously authorized by legislation hereafter enacted by

the Congress.

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

UGISLATIVE HISTORY ;

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

Vol, 113 (19671: Aug, 14, considered and passed House, Vol, 114 (l968;: June 13, considered and passed Senate, amended,

June 27, House oonourred in Senate

amendments

,

GPO 98-1 39

72
Appendix H

NSRDS DATA CENTERS

Alloy Phase Diagram Data Center

Dr. James Early,

Institute for Materials Science and Engineering

Materials Bldg. - Room B150

National Bureau of Standards

Gaithersburg, MD 20899

Telephone; (301) 921-2982

Aqueous Electrolyte Data Center

Dr. David Smith-Magowan

Center for Chemical Physics

Chemistry Bldg. - Room A 164

National Bureau of Standards

Gaithersburg, MD 20899

Telephone: (301) 921-2108

Atomic Collision Cross Section Data Center

Dr. Jean Gallagher

Joint Institute for Laboratory Astrophysics

University of Colorado

Boulder, CO 80309

Telephone: (303) 492-7801

FTS 320-3181

Atomic Energy Levels Data Center

Dr. W. C. Martin

Center for Radiation Research

Physics Bldg. - Room A 167

National Bureau of Standards

Gaithersburg, MD 20899

Telephone: (301) 921-2011

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) 921-2071

73
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 A241

National Bureau of Standards

Gaithersburg, MD 20899

Telephone; (301) 921-2174

Chemical Thermodynamics Data Center

Dr. David Garvin

Center for Chemical Physics

Chemistry Bldg. - Room A 158

National Bureau of Standards

Gaithersburg, MD 20899

Telephone: (301) 921-2773

Corrosion Data Center

Dr. Gilbert Ugiansky

Institute for Materials Science and Engineering

Materials Bldg. - Room B266

National Bureau of Standards

Gaithersburg, MD 20899

Telephone: (301) 921-2556

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) 921-2950

74
•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) 921-3354

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) 921-2701

•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 147

Gaithersburg, MD 20899

Telephone: (301) 921-2439

•Isotopes Project

Dr. Edgar Browne

Dr. Richard B. Firestone

Lawrence Berkeley Laboratory

University of California

Berkeley, CA 94720

Telephone: (415) 486-6152

75
JANAF Thermochemical Tables

Dr. Malcolm W. Chase

Dow Chemical Company

1707 Building

Thermal Research Laboratory

Midland, MI 48674

Telephone: (517) 636-4160

Molecular Spectra Data Center

Dr. F. J. Lovas

Center for Chemical Physics

Physics Bldg. - Room B265

National Bureau of Standards

Gaithersburg, MD 20899

Telephone; (301) 921-2023

Molten Salts Data Center

Dr. G. J. Janz

Rensselaer Polytechnic Institute

Department of Chemistry

Troy, NY 12181

Telephone: (518) 266-6344

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, VA 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) 921-2844

Photon and Charged-Particle Data Center

Dr. Martin J. Berger

Center for Radiation Research

Radiation Physics Bldg. - Room C3II

National Bureau of Standards

Gaithersburg, MD 20899

Telephone: (301) 921-2685

76
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 AiM University

College Station, TX 77843-3111

Telephone; (409) 845-4971

Thermodynamic Research Laboratory

Dr. Buford

Department

Campus Box

Washington

St. Louis,

Telephone

Smith

of Chemical Engineering

1198

University

MO 63130

(314) 889-6011

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

in the administration or funding of these data centers but assists in

making their outputs and services known to the scientific community.

77
U.S.

DEPARTMENT

OF

COMMERCE

National

Bureau

of

Standards

Appendix I

78
Appendix j

79

NBS-IKA rev. 2-«ci

_ .1. DEPT. OP COMM.

BIBLIOGRAPHIC DATA

SHEET Seem siruciioos)

1. PUBLICATION OR

REPORT NO.

NBSIR 85-3283

2. Performing Organ. Report No 3. Publication Date December 1985

4 . -^itle and subtitle

Technical Activities 1985

Office of Standard Reference Data

5. authOR(S)

S. P.i—: Fivozinsky, X editor

6. PERFORMING ORGANIZATION (If joint or other than NBS. see in struction s) 7. Contract/Grant No.

NATIONAL BUREAU OF STANDARDS

DEPARTMENT OF COMMERCE 8. Type of Report & Period Covered

WASHINGTON, D.C. 20234

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

10. SUPPLEMENTARY NOTES

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

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

bi bliography or literature survey, mention it here)

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

the Mational Measurement Laboratory, National Bureau of Standards.

Standard Reference Data Program develops and disseminates databases

critically evaluated physical, chemical, and materials properties o 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 t National Standard Reference Data System (NSRDS) . This volume summa

the activities of the program for the year 1985.

in

The

o f

f

he

r izes

12. KEY WORDS (Six to twelve entries; alphabetical order; capitalize only proper names; and separate key words by semicolon s, chemical data; data compilation; evaluated data; materials properties

data; numerical database; physical data; standard reference data;

technical activities 1985

13. AVAILABILITY 14. NO. OF

PRINTED PAGES

y Unlimited

1 i For Official Distribution. Do Not Release to NTIS 84

1 1 Order From Superintendent of Documents, U.S. Government Printing Office. Washington, D.C.

20402. 15. Price

X Order From National Technical Information Service (NTIS), Springfield, VA. 22161 $11.95

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