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Report of a Workshop

The Effect of Computers on the

Generation and Use of Technical Data

National Bureau of Standards

Gaithersburg, MD

March 19 - 20, 1984

U.S. DEPARTMENT OF COMMERCE

National Bureau of Standards

Office of Standard Reference Data

Gaithersburg, MD 20899

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MO. &t-2ftoq- June 1984

UNITED STATES DEPARTMENT OF COMMERCE

National Bureau of Standards

Washington, D.C. 20234

August 24, 1984

MEMORANDUM FOR Attendees at the Workshop on the Effect of Computers

on the Generation and Use of Technical Data

From: David R. Lide, Jr.

Director, Standard Reference Data

The Report of the Workshop is attached. I hope you will find this of

interest and would appreciate any comments or suggestions for follow-up

action.

I might call your attention to Appendix III, an annotated bibliography

of studies and reports dealing with data needs.

Let me thank you again for your participation in the Workshop. Your

contributions were extremely helpful to us.

Attachment

NBSIR 84-2907

Report of a Workshop

The Effect of Computers on the

Generation and Use of Technical Data

National Bureau of Standards

Gaithersburg, MD

March 19-20, 1984

David R. Lide, Jr., Editor

U.S. DEPARTMENT OF COMMERCE

National Bureau of Standards

Office of Standard Reference Data

Gaithersburg, MD 20899

June 1984
PREFACE

This report is a summary of the Workshop on the Effect of

the Generation and Use of Technical Data, which was held at

Bureau of Standards on March 19-20, 1984. It includes synopses

presented at the Workshop and reports from the working panels

discuss specific topics. An Executive Summary is also included.

The synopses were prepared by the staff of the Office

Reference Data, viz.:

Sherman P. Fivozinsky

Bettijoyce B. Molino

John R. Rumble, Jr.

Howard J. White, Jr.

Credit is also due to the chairmen and secretaries of the worki

well as to all who participated in the Workshop.

ii

Computers on

the National

of the talks

which met to

of Standard

ng panels, as
CONTENTS

EXECUTIVE SUMMARY 1

INTRODUCTION 3

SYNOPSES OF GENERAL TALKS 4

NEEDS AND RESOURCES IN SELECTED TECHNICAL AREAS 12

Fluid Properties and Thermochemical Data 12

Atomic, Molecular, and Nuclear Data 13

Materials Performance Data 15

REPORTS OF WORKING PANELS 19

1. Thermophysical Properties of Fluids 19

2. Thermochemical Data 20

3. Chemical Kinetics 22

4. Spectroscopic, Crystallographic, and Other Data Used for

Characterization. 23

5. Atomic and Molecular Data 24

6. Nuclear Data 25

7. Phase Diagrams of Alloys, Ceramics, and Polymers 26

8. Mechanical Properties 28

9. Corrosion Data 30

10. Standardization, Compatibility, and Related Issues 31

APPENDIX I: Program of the Workshop 33

APPENDIX II: List of Participants 35

APPENDIX III: Studies and Articles Dealing with Needs for Reliable

Physical, Chemical, and Mechanical Property Data - A Selective Bibliography -

iii

EXECUTIVE SUMMARY

The National Bureau of Standards held a Workshop on the Effect of

Computers on the Generation and Use of Technical Data on March 19-20, 1984.

The Workshop addressed changes in the generation, dissemination, and use patterns of scientific and technical data which are occurring as a result of

the widespread introduction of computers. The principal conclusions of the

Workshop are summarized here.

o Comprehensive, reliable data bases covering physical, chemical, and

mechanical properties of substances and materials form an essential

resource for U. S. industry. Such data play a key role in research,

development, engineering design, and process control.

o Modern computer technology has already had a profound effect on the

way engineers do their work and on the way data are analyzed and

organized. CAD/CAM techniques have proved their value in many industries, and computer graphics has become a powerful tool. However,

the integration of data bases and design/manufacturing programs is

still at a relatively primitive stage.

o The use of computer/telecommunication techniques for transfer of data

from data bases to the user's programs has several advantages:

The best data sources can be located more reliably and

quickly

Multidimensional searches, multiple access paths, and

searches for materials with given properties, which are

not feasible with conventional printed tables, can be ex- ploited .

Data bases can be updated in a more timely fashion than is

feasible with print media.

- Automated transfer of data from data base to application

program is more economic and less error-prone.

o There are no significant technical barriers to achieving the above

advantages, but progress is currently limited by several factors:

- Very few validated machine-readable data bases exist with

broad enough coverage to meet the requirements of the

relevant technical community.

- Scientific data, with their wide range of formats, impose

special demands on data base management systems.

- Little standardization has been achieved in the terminology for materials, chemical substances, properties, uncer- tainty indicators, and other data elements.

The interface between existing data dissemination systems

and the working scientist or engineer is generally inefficient and hard to use.
o Many organizations can and should play a role in overcoming these

barriers and realizing the potential benefits of computer-based data

dissemination systems. These include scientific and technical societies, industrial trade associations, the commercial information industry, and Government agencies.

o There are major needs, documented in this report for a series of

technical areas, for comprehensive, validated data bases in a com- puter-searchable and transferable form. A very promising avenue for

supplying these data bases lies in the development of predictive

models which provide the user with the desired property data for any

specified set of environmental parameters. The improved scientific

understanding of the relation between macroscopic properties and

microstructure, together with the power of modern computers, has

opened exciting possibilities for developing such predictive models.

o The National Bureau of Standards has several well-recognized roles to

play in these endeavors, including:

Preparation of evaluated data bases and development of

predictive models.

Leadership in the establishment of validation procedures

and quality control of data bases.

Leadership in the development of format and interface

standards and of data base management systems which will

allow providers and users of technical data to communicate

effectively

Helping to bring all of the involved institutions together

to work cooperatively on problems of common interest.

2
INTRODUCTION

Numerous studies have demonstrated the importance of reliable technical

data in research, development, and engineering design. Pressures on U. S.

industry, especially in the last 10 years, have highlighted the need for

careful design of plants and processes so as to optimize their performance

and avoid costly, and in some cases catastrophic, failures. Accurate data on physical, chemical, and mechanical properties of substances and materials are

a key element in the design process. Moreover, these studies have shown that

timeliness in the availability of data is essential, because the complex,

multi-step design procedures inherent to modern technology do not permit

delays to locate data that are not at hand.

Under the Standard Reference Data Act of 1 968 the National Bureau of

Standards was given the central responsibility for promoting and coordinating

U. S. data activities. NBS has conducted a program to compile and evaluate

data and to publish the results in a form accessible to the user communities.

The approach followed has involved retrieval of data published in the

scientific literature, critical evaluation of these data with the aid of

methodology developed for each scientific area, and preparation of tables of

recommended values. The results have been published in handbook or journal

article format. In carrying out this program, NBS has involved not only its

in-house experts but also scientists in universities, industry, and other

government laborator ies

The rapid advance in computer power in the last 10 years has set in

motion some major changes in the way technical data are generated, stored,

disseminated, and used. It is possible with modern computers to correlate or fit large amounts of experimental data from diverse sources which are related

through a verified theoretical framework. The resulting physical model

provides not only a means of checking for inconsistencies in the original

measurements but also may have a valuable predictive capability. Furthermore, computer-readable numerical data bases are now coming into use as an alternative to printed compilations; the retrieval capabilities of computerized data systems offer significant advantages over printed compilations.

Finally, the users of technical data, especially at the engineering level, are making increasing use of computers for design, manufacturing, and process

control

This Workshop brought together key individuals who are concerned with

the generation, dissemination, and use of data. Its objective was to discuss

the changing use patterns and assess the resources available for meeting

these new needs. A particular goal of the Workshop was to identify the

barriers that must be overcome in order to realize the full benefits of this new computer and telecommunications technology.

The format of the Workshop included general talks on the use of compu 1 - ers in design and manufacturing and more specific talks on needs for sel<- •* classes of physical, chemical, and materials data. Ten working panels

set up to discuss the issues in the context of the most important typ' : technical data. This report presents synopses of the talks whi n w- re- presented and recommendations from the working panels.

3
SYNOPSES OF GENERAL TALKS

The Federal Role in Stimulating Industrial Competitiveness

John P. McTague

Deputy Director, Office of Science and Technology Policy

Executive Office of the President

There are two aspects to the activity of data evaluation and the

development of materials properties data bases. One is the scientific effort

of producing reliable data bases, and the other is the use of these data

bases in industrial or technological applications. The second aspect is

highly relevant to the Federal role in stimulating industrial competitiveness .

The U. S. position in the international trade community is bad, and it

is deteriorating. In 1980 alone the trade deficit was in excess of 24

billion dollars. However, in high technology trade we had a surplus of 30

billion dollars, in contrast to a deficit of about 55 billion dollars in

other areas. The need to promote high technology in industry as a whole is

clear

We do well in such fields as computers, office equipment, plastics,

aircraft, medical equipment, drugs, etc. In fact we are preeminent in the

world in these fields. Each of these industries has a high level of scientific and engineering skill and a high percentage of research and development

relative to sales. As far as a balance of trade is concerned, it appears

that a high level of innovation is necessary as well as a rapid rate of

technological development.

Innovation and creativity have always played an important role in this

country. Our continuing scientific creativity is demonstrated by the large

share of Nobel Prizes captured by Americans. What we must do is find ways to

provide rapid technology transfer of these new ideas to industry. We need to

set goals for contributing to this new technology, communicate these goals,

and remove impediments to translating creativity into new products.

The Federal role in this process is exemplified by three rules:

1. If somebody else has the motivation to do it, they will do it better

than the Government

2. When benefits are too long range for the private sector (like basic

research), the Government should get involved.

3. The Government should be involved in those areas (like defense)

where it is the prime user of R&D results.

The steel and machine tool industries are examples of major trouble

spots in the American economy. There is a great need for automation of

steel-producing processes, which are still almost completely manual. This is a perfect example where standard reference data should play a role. Thermodynamic properties and chemical rate data, if available through a computer

system, would help continuously monitor the processes involved. There is a great opportunity here for increased effficiency. At the present time 45

4
percent of the price of steel is labor. This is a clear example of where

high technology, computerization, and standard reference data could lead to more modern and efficient processes.

The problem is to get new technology into these mature non-high-tech

industries. The Government’s role is not to do the job, but rather to break

down barriers between these industries and the institutions which could enter

a partnership to help solve the problems. There are people in the National

Laboratories, for example, who know a great deal about processes used in the

steel industry. The Government should serve as a marriage broker for such

partnerships involving universities, technical societies, and other institutions .

In the long run the Government must promote the creation of good talent

through the support of university research and the training of students. NSF

is now supporting integrated engineering research centers at universities to

look at such things as computer-assisted manufacturing and other innovative

approaches to industrial problems. In all of these new approaches to

promoting the Nation’s technological health, there will be increasing

requirements for dependable and up-to-date data bases on the properties of

materials

Computerization of the Design/Production Cycle

Michael Wozny

Director, Center for Interactive Computer Graphics

Rensselaer Polytechnic Institute

Computers are changing, in a very fundamental way, the way industry

operates. Manufacturing is becoming data-driven; that is, it is moving away

from being controlled by the processes themselves toward a situation where

data controls the whole operation. In this move towards automation, many

processes are becoming more transparent to the human operators, which means

that, as we lose some of the control, it is necessary for the data to be more

timely and more reliable. This increased need for timely, reliable data is one of the issues of this workshop. A second issue concerns the role of

computer graphics in data handling. As computer graphics become more sophisticated, the means of presenting data must be reconsidered.

The data flow in a large design/production environment follows a well-understood pattern. After receiving production demand data from

marketing and sales, engineering creates product definition data to be

supplied to the manufacturing environments; this, in turn, creates for the

planning phases both process definition data and scheduling and control data.

These data form input to the actual physical processes for manufacture of the

final product. The key areas are, therefore, the product definition, the

process definition, and scheduling and control. In an automated manufacturing environment all data are processed through interactions of graph:

displays under computer control as the product is defined in the geometric

modeling sense. The models create and run processes and software progr - drive the computers in the scheduling and control process. The whole

is tightly integrated, with a high demand on the quality of technical iv ; used. The goal of such a system is to automate completely the cr^r . analysis, transmission, and management of data, such that control

5
physical processes is driven by the data. Once again, these data are becoming more important in American industry, and we are seeing scientists

making careers of controlling data rather than products.

The computerization of the design/production cycle began in the early

1 960’s with the automation of drafting; at this time the computer knew only

how to draw lines, make connections, and select orientations. That advance,

along with the automation of machine tool operations, led to increases in

productivity because the machines could keep track of all the automated

parts. Problems arose, however, with human-computer interfaces, an area which still presents major problems.

The resulting increase in productivity launched the turnkey industry,

which began in the late 1960’s or early 1970's but did not gain full momentum

until 1975-1 977. At that time there were many turnkey companies which

inserted coding into computer systems purchased from someone else, leading to

an end product on which the designer could turn a key and begin drafting.

There was no standardization and each organization, once trained on a specific device, was resistant to change. These turnkey systems did drawings —nothing more—and it was not until around 1980 that things began to

change

Future CAD/CAM directions are now becoming clearer. CAD will grow in

directions other than drafting and will be more than a tool for artwork.

More important, there will be a sharing of information among the various

parts of the production process. Automation will permit the production cycle

to use computers from the design and analysis stage right through manufacturing, test, and interproduct support.

This approach is not without problems, however. Depending on the size

of the company, there can be any number of computer systems or any number of

data bases, which creates data format problems. An example of a successful

solution of one such standardization problem is the ANSI adoption of the

Initial Graphics Exchange Specifications (IGES). With NBS exerting a leadership role, this standard was quickly adopted by ANSI, and many vendors

are complying in integrating it into industry.

Shared information in the drafting, design, and development phases must

now be transferred into the planning and tooling phases. The factory of the

future will be controlled by CAD through manufacturing, planning, and control

systems and by CAM through execution in a robotics environment.

One of the fastest growing areas in the use of computers in engineering

is expert systems. An expert system is, simply, a body of knowledge with

mechanisms to interpret this knowledge. From a developed set of rules, by

checking facts against these rules, other facts and other rules can be

inferred. There are many facets to the development of expert systems such as acquiring knowledge, establishing a rule base, dealing with uncertainties and

inconsistencies, and allowing for a changing system where the rules may

change

Today there are still many things related to design automation that we

do not know how to do. One cannot deform solids arbitrarily; tolerances are

not easily dealt with; models cannot be automatically analyzed to a predefined accuracy; models cannot drive execution and planning functions; there

6
is no good language to control robots; and there is not enough information on sensors. There are no optimizing algorithms to take large complexes of

multimachine manufacturing cells and schedule and optimize operations.

Computer graphics, a subset of this CAD/CAM environment, is increasing

productivity by providing a better interface between people and data. It

permits ease in visualizing, manipulating, and understanding the data.

Graphics provides a good means of presentation, especially for technical

data. Powerful graphics capabilities exist and are rapidly moving into the

commercial world, where they will be able to portray and handle data in the

future

Materials Data for the Factory of the Future

Michael J. Jefferies

R&D Manager, Engineering Physics Laboratories

General Electric Company

The factory of the future can be discussed in terms of four phases of

the production cycle:

o Computer-aided design (CAD)

o Computer-aided engineering analysis (CAE)

o Computer-aided manufacturing (CAM)

o Computer-aided testing (CAT)

Data bases and communications, the technologies of storing and moving

information, form the centerpiece tying this factory of the future together.

Every part of the production cycle needs data of various types, including

materials data.

Computer-aided testing is exemplified by a GE system called TMGR, which

comprises computer software for managing tests of turbines and compressors.

It sets up test conditions, takes data, and does real-time calculations on efficiency. The materials property data needed are the thermodynamic

properties of the working gas.

Generally we find that CAT does not generate demand for new kinds of

materials data. However, there is a need for new ways of data access so as

to insure that the properties data used for testing are the same as those

used for design. This need for access to consistent data by different

production functions is a general trend in advanced factory systems,

computerized materials data base can accomplish this if it is proper', y designed

An example of computer-aided manufacturing is provided by work be in?,

done to automate gas tungsten arc welding. Expert human welders usually makgood welds by choosing an arc current, then adapting the torch speed and

feed rate based on the appearance of the weld and their past welding

ence. The automated system uses a different approach. Instead of setting

welding parameters by trial and error, they are determined, at least in ' , by referring to the fundamental materials properties governing the pr

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These properties include thermal conductivity, heat capacity, latent heat of

fusion, density, and surface tension. The properties are used to calculate

the shape and depth of the weld puddle for a given set of welding parameters.

The results are used in turn in an adaptive control algorithm which interprets video images to adjust the current, torch speed, and wire feed during

the actual welding process. The system has already demonstrated weld quality

better than that of human experts, and with much higher productivity.

A second example of CAM concerns injection molding of plastics and die

casting of metals. Here the requirement is to fill the mold completely, and

also to control the positions of knit lines which occur where different flow

channels meet. It is desirable to cool the part so that it can be removed

from the mold as rapidly as possible. At the same time the temperature swing

of the mold must be kept to a minimum for long mold life. Computers have

made it possible to start with a fundamental understanding of the molding

process in order to design better molds, and optimize process temperatures,

pressures, and times. Examples of data needs are viscosity as a function of

temperature, heat capacity; thermal conductivity; heat of fusion; compressibility; and thermal expansion. Data for some materials are available, but

for other materials, including plastics and blends, more and better data are badly needed.

These two examples of advanced CAM technology illustrate a need for new materials data -- data describing properties under processing conditions. In

the past, processing parameters were determined empirically. However,

computer control requires a more fundamental description of processing, and

this requires data often quite different from that which characterizes the

performance conditions. Access to process-related materials data is usually

not required in real-time but rather during the design of the processing

procedure

The object of computer-aided engineering analysis is to predict product

behavior while keeping expensive prototype tests to a minimum. An example of

CAE is electromagnetic analysis of motor designs. The designer makes choices

about shapes for laminations, type and amount of electrical conductor, and

type of magnetic materials. The computer then does a two-dimensional,

nonlinear electromagnetic analysis. The results are as accurate as the

materials data that are used. The data include electrical conductivities and

temperature-dependent magnetic hysteresis curves. For motor analyses, the

data are reasonably good. For other analyses however, like nonlinear

time-dependent structural behavior of plastic parts, there are needs for new

and better quality properties data.

CAE programs today are usually very particular about how they accept

materials data. Often these data must be hand-fed to the programs by users familiar with the format required. In the future, when large numbers of users want to do analyses with a choice of hundreds or thousands of different

materials, direct computer access to materials properties data bases will be

essential. These will have to be organized in such a way that an analysis

program can call for needed properties without having to know the details of

the data base structure.

The last step through the factory of the future brings us to computeraided design, the use of computers to develop design concepts. The CAD tools

of today primarily help the designer visualize a concept, for example by

8
representing two- and three-dimensional geometry. CAD is not usually

associated with materials selection, but a computer system could consider

operating conditions, performance, and cost, and then suggest appropriate

materials. Such a system would need access to a wide range of information on materials, including non-quantitative heuristic data.

To accomplish this we need "intelligent" data bases, that is, systems

capable of reasoning deeply about the queries with which they are presented.

Such data bases must be able to retrieve items according to quite general

criteria not directly tied to a particular data base organization. They

should be capable of dealing with statements such as "find all coating

materials suitable for gear teeth operating in an abrasive environment."

In cases where the user cannot even frame the right question, an expert

systems approach might be best. Expert systems capture in a computer program

the domain-specific knowledge of one or more human experts. The program can then perform like an expert in solving problems in that domain. The challenge is to represent and manipulate the expert knowledge, which is usually

only partly in the form of numerical property values. Often it consists of

empirical associations and logical assertions such as "copper-nickel alloys

are generally suitable for marine applications." Useful materials expert

systems should be possible with a reasonable extension of today's technology.

In summary, the technical data community and the National Bureau of

Standards can have the greatest impact on materials data needs for the future

factory through the following activities:

o The top priority is the exploration of opportunities for expert

systems. This could be a valuable future tool for engineering

design, and the technology here is ripe for exploration. The

utlimate payoff could be very large.

o Second, a major effort should be focused on materials property data

at processing conditions.

o Third, the time is right to develop data base standards for formatindependent computer access methods so design analysis programs

and other computerized systems in factories can talk to materials

data bases.

Challenges for the Technical Data Community

Ernest Ambler

Director, National Bureau of Standards

Where it has not happened already, the computer will soon become •. central tool for scientists and engineers in all fields of activity,

changing practices introduced by the increased use of computers will off- * all of us. Engineers must learn new ways to access data and most tec ~ • • sensitive to the quality of data, because the penalties of using bar. : m . be very costly. The organizations that disseminate technical la-.., • professional societies and the commercial sector, are already tey i r.m: • o make the transition from traditional handbooks and journals t: .* • >• : formats. Finally, the technological agencies of the Federal • ,

9
including the National Bureau of Standards, must be aware of the effect of

these new patterns of data use on the generation and organization of data

pertinent to their missions.

In our pluralistic society the various institutions with a stake in

scientific and technical information find their respective roles through a process of consensus and competition, rather than centralized planning. None

of us expect this tradition to change, but it leads to a potential danger

that new information delivery systems may be created in a helter-skelter way.

Furthermore, an extra effort might be required to' make them compatible with

the design programs being developed by the end users of the data. Each of

the organizations involved in data base generation, dissemination, and use should recognize that its own self-interest dictates a need for coordination

and standardization.

Among the barriers which stand in the way of an orderly development of

data systems that will meet the needs of users are, first of all, the

creation of validated data bases which can provide the answers to queries

from diverse and unpredictable sources. A second barrier is the special

requirements which scientific data, with their wide range of formats, impose

on data base management systems. Another barrier lies in the need for

standard terminology for materials, chemical substances, properties, uncer- tainty indicators, and other data elements. Finally, the interface between a data dissemination system and the working scientist or engineer must be made

easy to use.

The National Bureau of Standards can play two roles in overcoming these

barriers. First, we can address the problem of building the evaluated data

bases; this is a traditional NBS function, one which Congress has specifically mandated as an NBS responsibility. Second, we can serve as the broker

in bringing about the computer compatibility and standardization required to

disseminate the data effectively.

Our approach to producing data bases has changed in a significant way over the last two decades. It has become feasible to extend the scope of

directly-measured experimental data by the use of physical models that

describe the relation between the property in question and the parameters on which it depends - the microstructure of the substance or material and the

temperature, pressure, and other environmental factors. The opportunities

for doing this have greatly expanded because of two developments: an improved scientific understanding of the quantitative relationship between

macroscopic properties and microstructure, and the power of modern computers

which make it possible to carry out the complex calculations necessary to

obtain usable numerical results from the mathematical models. Thus, in many

cases, we can now use a limited set of experimental data coupled with the

appropriate theoretical framework to develop a model that permits prediction

of property values outside the range of actual experimental study. This is a very powerful approach, one that provides a comprehensive algorithm which

will give a user the specific data he needs, regardless of whether those data

have actually been measured in the laboratory.

The National Bureau of Standards is prepared to work with all interested

parties to overcome the compatibility and standardization problems. Recent

examples of NBS activities of this type include the development of computer

network protocols and the Initial Graphics Exchange Specifications (IGES),

10
which allows CAD systems from different manufacturers to talk to each other.

NBS has a long tradition of cooperation with professional scientific and

engineering societies and industrial trade associations, as well as effective

links to the pertinent international organizations.

With the advice and help of all concerned institutions, NBS is prepared

to provide the leadership that will permit the private and Government sectors

to work together in accomplishing the efficient production, dissemination,

and use of technical data.

11
NEEDS AND RESOURCES IN SELECTED TECHNICAL AREAS

Three areas were chosen for a more detailed examination of the present

and anticipated needs for reliable data bases and the resources for meeting

these needs. Each area was discussed first by an industry representative,

who gave the users’ perspective, and then by an NBS representative who

described existing resources and oulined plans for the future. These talks

are summarized here.

Fluid Properties and Thermochemical Data

David W. H. Roth, Jr.

Director, Office of Science and Technology

Allied Corporation

Neil Olien

Chief, Chemical Engineering Science Division

National Bureau of Standards

In the chemical and related industries underdesign of a unit in a production process will surely lead to costly retrofits and production time

lost. A design engineer faced with questionable data in a design calculation

will accordingly add an overdesign safety factor. The consequences of doing

this are not trivial. Capital costs will be escalated and in an extreme case

a sound investment opportunity may be abandoned in pre-project analysis.

There may be a mismatch of unit processes leading to increased operating

costs or worse-than-specif ication performance because the overdesigned unit

is forced to operate out of its optimum range of performance.

Lack of precise design data and reliable well-understood correlation and

prediction tools has cost the chemical process and petrochemical industries

billions of dollars, has resulted in catastrophic failures costing lives, and

has resulted in environmental traumas which in many cases have persisted for

decades. In the chemical and related industries with annual sales of $150

billion, operating costs of $125 billion, and an annual capital investment of

$10 billion, the availability of more precise data and more reliable and

better understood data-correlation tools and models, used in currently

available computer-based modeling programs, would reduce annual capital

investment and operating costs by 5 percent, for annual savings of over $7

billion. Current data activities in the U. S. have been estimated as $7

million in 1 977 and $9.5 million in 1982, about 0.01 percent of the estimated potential benefits. An order of magnitude increase in data efforts is

warranted

Industry has increased its own efforts recently through the establishment of the Design Institute for Physical Property Data (DIPPR). The current

program of DIPPR will represent a direct investment of $2.25 million which

will be increased by an estimated $3-4 million by contributions in kind from

participating industrial data specialists.

Current trends in industry are away from large plants for commodity

chemicals and toward smaller plants for specialty chemicals with demanding

requirements for product purity, composition control, and quality. More

12
understanding at the micro level will be required to produce these increasingly complex and sophisticated products and to design plants using the

large-scale process-integration design calculations which are currently being

developed

Better prediction techniques are needed for all properties of mixtures

over a wide range of conditions. More powerful and reliable nonlinear

regression techniques are needed, as well as standardization of data bases

and prediction techniques to permit transportability and loading into various

design codes and process simulators. Accurate new measurements on key

compounds and mixtures are needed and existing correlations and estimation

techniques must be reviewed in the light of the new data.

The fulfillment of these requirements and the creation of the computer

tools needed will be a technical task of high order. Generalized predictive

techniques will be needed which provide property data of standard-referencedata accuracy. To bring such techniques into being will require a coordinated program of theory, experiment, and data evaluation all focused on the

development of accurate wide-range correlations and predictive techniques. A major function will be the validation of the performance of predictive

techniques. It is essential that the user of predictive techniques receive

with the computer package factual information on its performance and limitations .

Techniques must be developed for highly polar substances, substances at

high temperature and pressure, and substances containing a large and variable

number of components

Starts have been made on many of these needs and promising new techniques are available in some cases. However, a long-term scientific and

technical program will be needed to meet the listed requirements . In

addition, much software standardization must be completed to meet requirements for transportability and ease of use.

NBS should play a leadership role in coordinating the efforts of the

industrial and professional groups in the United States and cooperating with

on-going efforts in other countries.

Atomic, Molecular, and Nuclear Data

James J. Wynne

Manager, Laser Physics and Chemistry

Watson Research Center

IBM

Wolfgang Wiese

Chief, Atomic and Plasma Radiation Division

National Bureau of Standards

Atomic and molecular data have played, and continue to play, a r in many aspects of science and technology. There was a direct connect: • between the development of quantum theory and the availability of a Knowledge-base (data base) of spectroscopic information. The importance of it mi

and molecular spectroscopic data, such as energy levels and tranr : ‘

; n

13
probabilities, to the development of lasers illustrated the applicability of

such data to technology. The present industrial development of ultraviolet

laser techniques demonstrates the continuing requirements for new atomic and

molecular data pertinent to these spectral regions and emphasizes the direct

relationship between the availability of these data and the possibility of

technological success. For example, the shortest wavelength commercially

available cw laser is the He-Cd laser at 325 nm. In seeking shorter wave- length lasers, high stages of atomic ionization must be accessed. In many

instances the atomic parameters are not yet known for the species that could

become the best laser candidates.

Atomic data are crucial to magnetic fusion reactor development for

future electric power generation. Tokamak-type fusion plasmas require atomic

data both for diagnostic studies of the behavior of these plasmas and in the

design of the overall systems. There are particular needs for spectroscopic

data on very highly ionized species of the impurity elements that tend to

poison the plasma and prevent it from attaining the required operating

temperature

In addition, models of the ionization distribution of an impurity

element from the walls to the center of the plasma can be constructed from

ionization rates and radiative and dielectronic recombination rates using

densities and temperatures derived from diagnostics. Comparison of the

models with line intensity distributions can be used to study transport of

ions in the plasma. The electron and ion temperatures in a plasma can be

quite different. Forbidden lines at ultraviolet wavelengths are advantageous

for investigation of the ion temperature through measurement of the Doppler

width

The next generation plasma devices now under design, which are expected

to attain "break-even" or possibly "net energy gain" conditions, will require

even more esoteric data. These data will have an enormous economic impact

since each new device will cost up to one billion dollars. The availability

of good data needed for the analysis and monitoring of high-temperature

plasmas and for the evaluation of power losses by radiation will enable

considerable cost savings in the design process. Other new developments,

such as nuclear driven x-ray lasers, will require the use of similar data on highly ionized atoms.

The successful implementation of new techniques for surface studies and

microelectronic circuit fabrication depends on the availability of atomic

spectroscopic data. The etching rate in the production of microcircuitry is

strongly enhanced because various species in the plasma are produced in

excited electronic states, leading to increased chemical reactivity. The

monitoring of this process by laser spectroscopy will depend on data not

currently available covering species such as carbon, fluorine, aluminum,

silicon, chlorine, titanium, copper, and their ions (as well as on molecules

and radicals )

Parameters such as energy levels, absorption cross sections, isotope

splittings, hyperfine structure, lifetimes and branching ratios, and field

and collisional ionization rates from Rydberg states are vital to the design

of processes for isotope enrichment and resonance ionization mass spectrometry, which is becoming an increasingly important tool of the analytical

chemist
A recent report on Current Trends in Atomic Spectroscopy, prepared by

the NAS/NRC Committee on Line Spectra of the Elements, illustrates further

the detailed areas of atomic data evaluation where new work needs to be

carried out.

Data centers at NBS contribute strongly to the atomic and molecular data

evaluation effort. Another important resource is the fusion data center at

Oak Ridge National Laboratory. The U. S. Nuclear Data Network, which is

primarily supported by the Department of Energy, covers data on neutron cross sections, nuclear structure, and reactions. International coordination of

nuclear and atomic data activities is provided by the International Atomic

Energy Agency in Vienna.

Predictive techniques will be very useful in supplying atomic and

molecular data. Extrapolation along isoelectronic sequences and use of

quantum defect theory have already proved their value. There are opportunities for developing more sophisticated prediction schemes which will reduce

the need for new laboratory measurements. Advances in the theory and in the

techniques for ab initio computation of atomic and molecular properties open

the door to a productive interplay of experimental measurement, data evaluation, and model development which will be able to supply the data needed at

both the scientific and technological level.

Materials Performance Data

J. H. Westbrook

Materials Information Services

General Electric Company

Louis R. Testardi

Chief, Metallurgy Division

National Bureau of Standards

In real design problems, the required materials data usually cover a diversity of properties. For example, to design a superconducting generator,

needed material data might include:

o Properties of structural materials at cryogenic temperatures

o Electric properties of dielectrics

o Mechanical properties of structural composites

o Superconducting properties

o Magnetic properties of materials

o Thermal properties of cryogens

However, through all these data and their use run three fundament;',

concerns, namely, reliability/evaluation, access/dissemination, and pruii

tion/modeling

15
Reliability /Evaluation

From the viewpoint of a materials data user, reliability of technical

data is a most important issue. If data are reliable, they are acceptable as design values. If not, overdesign must be practiced, and overdesign is

expensive. Consequently, evaluation of materials data has considerable

financial leverage.

To this end, NBS has instituted cooperative and collaborative programs

with several groups to improve the quality of materials property data. In

the area of phase diagrams, three joint programs serve as the focal point for

worldwide activities:

Alloys - American Society for Metals (ASM)

Ceramics - American Ceramic Society (ACerS)

Polymer Blends - Society of Plastics Engineers (SPE)

In these programs, the technical societies are responsible for seeking

financial support from the user community. To date, ASM has nearly reached

its goal of four million dollars and ACerS is well on its way to its goals.

The NBS-SPE program has just started.

In addition, the societies are responsible for dissemination of the

outputs, through publication of journals and handbooks and preparation of

computerized data bases.

NBS is concerned with the technical accuracy of the data themselves. In

doing this NBS draws upon technical expertise both internally and throughout

the world. The computer plays an important role in the evaluation process,

in calculating equilibrium and metastable extensions using thermodynamic

models, and in developing graphical representations. For multidimensional

systems, the computer has the ability to display two-dimensional slices as requested by the user.

Corrosion data and mechanical properties are two areas where NBS has

recently begun evaluation activity. A joint program with the National

Association of Corrosion Engineers (NACE) has been started to improve the

quality of thermodynamic and kinetic corrosion data. Also, a number of pilot

studies in the mechanical property area are beginning. Data on wear are also

very important in designing products to perform in a specified manner. An

additional complication is the need to specify the wear mode and to identify

important parameters. Evaluation work in this area lies in the future but

its importance is substantial.

All these evaluation activities reflect an increased awareness of the

immense economic value of more reliable materials data.

Access /Dissemination

Providing better access to materials property data is a necessity in

improving the quality of design and materials selection in U. S. industry.

There have been several meetings and reports related to computerized materials data systems, with a 1982 workshop at Fairfield Glade, Tennessee, the

most notable. This workshop dealt with general issues, e.g., what are the

needs, opportunities, and problems associated with achieving computer access

16
to reliable materials data. The attendees concluded not only that there were

no technical barriers to building such a system, but also that it was in the

best interest of the United States to move ahead quickly.

There are many advantages to a computer system versus a paper system,

most notably currency, speed and accuracy of search and retrieval, and the

facility for mater ial/property matrix inversion. In addition, it is possible

to interface with design algorithms and CAD/CAM systems and to build in such

features as automated graphics and behavior prediction.

Perhaps the most important of these, material/property matrix inversion,

is not possible with a paper system. This capability makes it possible to

find all materials that have certain specified properties, a process which is

carried out imperfectly, at best, now.

Building a computerized materials data system, however, does involve

overcoming problems which are not as simple as those encountered with

financial or business data. Among these are:

o Multiple descriptors

Material history

Processing

Test methods

Structure

o Varied format

Text

Numbers

Graphs

o System Development

Data Evaluation

Access

Standards

Diverse users of system

Questionable economics

The matter of questionable economics in creating the system refers to the

difficulty in showing that better data or better access to data has a predictable effect on production costs, warranty costs, operational costs,

etc. To date, only "hand-waving” arguments have been used; however, more- detailed justifications are clearly needed.

The problem of standardization is also important. Presently, t

r> :'--w computerized materials data bases that do exist cover only a limited number

of properties and/or materials. The number of data bases will grow but m -.y do so in an uncorrelated way. The user community will demand that these lata

bases be linked together in some way such that all are accessible to a u:n.-r via a network. For this to happen, appropriate standards need to be

oped. If one simply itemizes the number of possible combinations of materials designation, property designation, and test methods and unit: , resulting chaos is evident.

NBS should play a lead role in addressing these two issues , wr speed progress in making computer access to materials data a reality.

17
Predict ion/Modeling

Regardless of the amount of work, all needed data for all possible

situations will never be generated, evaluated, and made available. Consequently, a powerful positive use of computers is in directly extending data

over a range of parameters not explicitly covered (interpolation) and to new ranges (extrapolation).

One example of how computers aid this process, is in the phase diagrams

of polymers. These have an additional complication in that the molecular

weight of the polymers greatly affects the phase stablility. Using renormalization theory and the power of the computer to make the mathematical

transformations, large amounts of data can be systematized. More importantly, new data can be predicted, which greatly reduces the need for costly

experimental measurements.

NBS and the technical data community need to increase access to and the

quality of materials property data. These efforts should emphasize:

o Evaluation - Need validation methods to assure accuracy and

reliability

o Cooperation - Both evaluation and computerization are tasks too large

for one group to accomplish; NBS must help lead and actively,

encourage participation of others.

o Standardization - Data bases from different sources cannot be linked

without standard terminology and formats.

o Justification - Better understanding of the benefits is required to

obtain the needed resources.

18
REPORTS OF WORKING PANELS

Nine Panels were set up to discuss the following topics in the context

of selected important classes of data:

o New needs for data arising from changing use patterns, especially

those changes introduced by computers.

o The scientific basis for data correlation and prediction.

o Problems of compatibility and standardization of computerized data

bases

o General prospects for computer-based data dissemination.

In addition, a tenth Panel addressed more generic aspects of standardization,

compatibility, and related issues. The reports of these Panels follow.

1 . Thermophysical Properties of Fluids

Chairman: Max Klein

Gas Research Institute

Secretary: John Gallagher

National Bureau of Standards

This Panel focused on the needs of design engineers and other industrial users of data on the thermodynamic and transport properties of fluids.

It concluded that adequate computer hardware will soon be available to meet

the needs of the design engineer. A personal computer will provide much of

the needed capability and will be linked to a mainframe unit for calculations

and access to data files beyond the capability of the desk-top unit. More

powerful hardware will be required only for the associated scientific

efforts, such as developing accurate intermolecular potentials needed for

improvement of predictive models and extending the techniques to complex

biochemical systems.

The rapid development of the hardware has outstripped the development of

the data bases and associated software. The quality and comprehensiveness of

automated data bases must be improved. A concise estimate of accuracy should

be provided along with some type of condensed reference so that the data can

be traced back to their source if the estimate of accuracy is of great

importance. DIPPR is making a start in this direction. The limits of

applicability of equations used to express the data should be indicated in

all data bases.

The work on existing data bases should be better coordinated in

standards should be developed to assure compatibility between data bases.

This must be an international effort but with a strong U. S. presen • . American industry can benefit greatly from data base activities in other

countries if problems of compatibility and quality control can be solve:.

Generic software programs such as nonlinear fitting techniques she f. intercompared and standard data bases developed for the calibration ‘

•

• ••

19
industrial correlations and the development of system-modeling methods.

These are natural functions for NBS.

A subtantial program is needed to develop new scientific understanding

for the purpose of preparing accurate reference data. At the present time,

different models or equations are being developed for different properties

which are thermodynamically related. The development of integrated unifying

molecular models will enable thermodynamically consistent sets of equations

to be prepared. Such unifying models will become increasingly important as users couple sets of equations for different uses and integrated engineering

systems design becomes more common. The models must be able to handle all

fluids of industrial importance, including polar compounds with complex

structures

NBS should adopt a leadership role in coordinating the development of

data bases, identifying the most important data sets, evaluating and developing interfaces among data bases, and initiating long-term unifying scientific

research

In summary, the Panel concludes that:

o Needs for better fluid property data are pervasive in the chemical,

energy, and electric power industries.

o Hardware needs of design engineers have been largely met.

o Automated data bases providing statements of accuracy and

traceability are needed.

o Standards for assuring compatibility between data bases are essential

o A long-range scientific program is needed to provide an underlying

unifying molecular basis for predictive equations.

2. Thermochemical Data

Chairman: Malcolm W. Chase

Dow Chemical Company

Secretary: Eugene Domalski

National Bureau of Standards

The Panel believes that improved thermochemical data are needed for

organic, inorganic and polymer systems, radicals and active intermediates,

singly and in a variety of solutions both at low and at high temperatures.

Needs are found in industrial and academic chemistry, geochemistry, and

biochemistry, including living systems.

More comprehensive reference data of better quality are required. In

supplying these needs, maximum use should be made of quantum mechanical and

statistical mechanical techniques and knowledge of molecular structure and

energetics. At present, a range of techniques is needed depending on the

20
complexity of the systems. Theoretical and semi-empirical predictive

techniques should be developed, but it should be recognized that selected

evaluated data provide the starting point and the means of verification for

all correlative and predictive methods.

Computers can increase the efficiency and capability of data centers in

information storage and retrieval, data manipulation and dissemination, and

the development of methods for correlation and prediction. NBS should play a leadership role in coordinating and developing computerized data bases and

dissemination methods.

Methods of dissemination are undergoing change. At present, the

publication of tables is predominant. In the near future, computerized

products which generate needed values from equations will predominate. Later

these will be coupled to front-end software which will assist the user in

making calculations. It will be necessary for all computerized data bases to

contain statements concerning accuracy, range of application, and references

to more detailed documentation.

Data bases are dynamic in nature. New experimental data and theoretical

techniques offer opportunities for continual improvement, and new user needs

dictate frequent changes. Thermochemical data are interdisciplinary, and

their compilation requires access to many sources of information. Activities

in the thermochemical area should be coordinated so that access to new information can be provided to all and the recommended data bases can be

readily updated.

The principal conclusions of the Panel are:

o NBS should be the focal point for the exchange of annotated bibliographies, data collections, and programs for analyzing and correlating

data

o Dissemination of thermochemical data should become computerized

within a five-year period. As a first step, magnetic tapes with

brief format information can be provided. Interactive front-end

programs and computational routines should be made available in the

next stage. Products should be provided for large, mini- and microcomputers .

o All automated data bases should contain information on uncertainties,

range of applicability, and reference to a description of the

evaluation process.

o NBS should play a leadership role in the dissemination of thermochemical data, working closely with professional societies, tradassociations, and the commercial sector.

o A long-range program should be initiated to improve the theoret:

basis for the evaluation of thermochemical data and to dev-'. : improved techniques for the correlation and estimation of dat -

21
Chairman: John Barker

SRI, Inc.

3. Chemical Kinetics

Secretary: Alberta Ross

Notre Dame

The Panel reviewed the many applications for which data on chemical

kinetics are used. In biotechnology the kinetics of enzyme reactions are of

major importance. Kinetics data are needed in the study of environmental

problems such as ozone depletion, acid rain, and pollution formation.

Industrial applications range from petroleum cracking and the synthesis of new compounds to plasma etching, laser isotope separation, studies of

combustion efficiency, and metallurgical processing. Furthermore, the field

is very diverse; some users are dealing with elementary reactions while

others are concerned with the rates of complex processes. As a result, there

is a hierarchy of data and of access needs. These might be characterized as

f ollows

1 . Advice of experts

2. Bibliography

3. Tabulated data

M. Evaluated data

5. Extrapolated or predicted data

Different aspects of kinetics are presently at different levels of

maturity. Evaluation techniques may be empirical, semi-empirical, involve

parameterized models, or be firmly based on theory. Processes in the gas

phase are understood to a higher level of detail than complex condensed-phase

processes. If these are to be stored together, there is need to develop a taxonomic system for storage and retrieval.

If would be desirable to have a library of computer codes for common calculations, e.g., RRKM theory, transition state theory, and the solution of

systems of coupled equations.

The creation of computerized data bases in chemical kinetics is not as far advanced as in thermodynamics, partly because the theoretical basis for

evaluation and prediction is not as mature. However, the time has come when

the process of building computerized kinetics data bases can and should be

started

The Panel concludes that:

o NBS should take a leadership role in coordinating national and

international data base development and should hold workshops to

develop format and quality standards.

o Computerized data bases should be developed which are portable,

user-friendly, and insofar as possible of uniform format.

o A long-term intellectual effort is needed to extend current empirical

and theoretical techniques for producing reference data and to

develop new ones to extend to all potential applications.

22
4. Spectroscopic, Crystallographic, and Other Data Used for Characterization

Chairman: R. Mooney

Standard Oil of Ohio

Secretary: R. Velapoldi

National Bureau of Standards

The Panel discussed the importance of data quality in the existing and

future spectral data bases and needs for benchmark data sets and reference

materials which would provide measures of quality. Critical evaluation by a group of experts in the particular area is necessary before data are included

in a data base. The panel also discussed the way in which the computer

already drives the entire spectral measurement system. The Panel emphasized

the importance of determining the defining parameters of the data base. We

need specified algorithms for data reduction and collection (standardization

of techniques) so that quantitative comparisons of data bases can be made.

The Panel felt that there should be a central mechanism for interacting

with users and monitoring the status of different activities. Instruments of

different manufacturers now produce data in different formats; we need a common exchange format for each class of data. Data should be stored in a central location, such as NBS, for maintenance and updating. We also need

faster search algorithms, as the data bases will continue to become larger

and more difficult to search in a speedy fashion. Additionally, it is

essential that instrumental parameters under which data were obtained are

def ined

The following steps are suggested by the Panel:

o A central laboratory should provide continuity, upgrading, and

updating of each data base. It is necessary that the user have some means for reporting disagreements with data in the data base, and

these should be reconciled by appropriate means. Consensus bodies

such as ASTM, professional societies, and manufacturers will have to

be brought into the process at an early stage.

o High resolution spectral data in data bases could be degraded using

specific algorithms to provide data bases with analytical (quantitative) utility under normal instrumental operating conditions,

this case, reference materials and benchmark data are critical tie

points to accuracy.

o Data bases should be increasingly used as a research tool in developing innovative approaches to compound identification, trend analysis.

Pattern recognition techniques will eventually allow the i dent 1 f i

tion of a compound type through similarity of structural feature

among a set of spectra in the data base.

o Needs exist in the following areas: further characterization; •• • IR, far IR, and reflectance; mass spectrometry (tandes Y Y , chemical ionization, laser ionziation); expression of NMR , "V,

digital form; unification of four or five data bases in crystal! gr t phy; compatibility of existing IR data bases.

23
5. Atomic and Molecular Data

Chairman: Bryce L. Crawford

University of Minnesota

Secretary: Jean Gallagher

University of Colorado

Atomic and molecular data describe basic properties of and interactions

between photons, electrons, atoms, ions, and molecules. Its forms include

energy levels, transition probabilities, line shapes, reaction rates, and cross sections. The multiple and diverse uses of these data range from the

testing of fundamental theory to use as a tool for the diagnosis of plasma

constituents. These data may describe excited species, highly ionized atoms,

and unstable as well as stable molecules.

The Panel agreed that the principal applied uses of atomic and molecular

data fall in the following areas:

1. Plasmas such as those relating to fusion, astrophysics, weapons

systems, and the ionosphere.

2. Surfaces including surface processing, catalysis, and adsorption.

3. Gaseous systems such as laser systems and the atmosphere.

All users of atomic and molecular data should identify data needs and

also accuracies required for their applications. Increased contact between

users and the scientists who compile and evaluate the data would assist the

latter group in setting priorities for its work. Special topic workshops

sponsored by NBS would improve communication.

The Panel unanimously endorsed the need for computerized data bases

which would allow storage and access to far greater quantities of data than

can, in some cases, be published in journals. These would also enable users

to identify constituents based on the measured property values.

In addition to the formal literature, the Panel cited other sources of

data, including predictive models and private or special-purpose data sets.

Predictive models are either general (sometimes low-accuracy) expressions to

estimate the quantities of interest or scaling laws which are applied to fill

gaps in sequential data. These procedures may give satisfactory estimates,

but should be applied with caution and full recognition of the limitations of

the method, and should not be used in place of better measured or calculated

data. Local or private data sets have, in some cases, been developed as the

result of an extensive program of calculations and/or to provide input to a specific modeling program. Acquisition of these data sets by the data

centers to provide a centralized and comprehensive data base is an attractive

idea, but there are several associated problems: These data sets would have

to be identified and the cooperation of the individuals controlling them

obtained. The data would have to be acquired in computer-readable form and

reformatted to a standard determined for the data base. Most important,

these data would have to be evaluated and, in some cases, parts or all of the

24
data would have to be discarded because its residence in the data base would

promote dissemination of meaningless data. Maintenance of the integrity of

the data base is essential to retain the confidence of the scientific

community

Where possible, instead of storing data point by point, the property

should be expressed analytically and the associated parameters stored. The

data would then be regenerated when required by the user. Reliable optical scanners and standardization of computer hardware are needed to increase the

efficiency of data collection and dissemination.

The Panel noted that it is essential for accuracy estimates to

accompany data stored in data bases. Presently, much of the important and

time-consuming work of evaluation is being done at the N3S Data Centers by

very small groups, typically including only one or two professionals. It is

impossible for so few workers to cover all pertinent cases (for example, all

target species, excited states and transitions, or all energies). The most

efficient approach is to divide the material systematically (for example, by

isoelectric or isonuclear sequence or by group in the periodic table) and to

complete the evaluation of one subdivision, using related properties of its

members, before going on to the next. The results of this work can then be

used in a variety of applications. The data centers are severely understaffed, however, and to obtain a comprehensive on-line data base will

require an expansion of financial support to increase the number of scientists participating in the evaluation.

Aggressive leadership by both individuals and institutions is needed to

coordinate worldwide efforts in the collection and exchange of atomic and

molecular data, to standardize formats, to combine existing local data

collections, and to stimulate communication between data centers and users. Data centers such as the Oak Ridge Fusion Data Center, emphasizing a specific

use rather than a property, should be established to complement the work of

existing data centers.

6. Nuclear Data

Chairman: M. B'nat Brookhaven National Laboratory

Secretary: A. Carlson

National 3ureau of Standards

Dr. Bhat described the nuclear data activities and the Unite! Itatnuclear data network. He mentioned that there are presently sever. :• evaluated nuclear data files. He spoke about one of these, cover ; r g

- . u . ated neutron reaction data, as an example. Dr. Bhat also described tr.e "id ; cycle" carried out in the neutron data evaluation activities.

The nuclear data program in the United States has tradi tiers', ly

much more heavily funded and better organized than programs .r • plines. This is because it was set up to serve a top-priority act..,' ,, . . development of nuclear power. It was felt that the systemat: - f operation could serve as an example for other disciplines.

25
Data needs are established through the publication of a data request

list. This involves input from measurers, evaluators, funding agencies, and

users. Data are then measured, evaluated, and added to the system; and data

testing checks the evaluated data to complete the cycle.

This cycle has been completed five times, and work is in progress on the

sixth. The result is the ENDF B file, which is the U. S. standard reference

file for evaluated neutron reaction data. There is not just a single file,

but a whole system. The system contains a bibliographic file on neutron data

(CINDA) and another file of strictly measured data (CSISRS) which are used in

data evaluations. The evaluations are run through a number of formats and

physics codes, are critically reviewed and supported by documentation.

Preprocessing codes are used in preparing the evaluated data to be in a form

suitable for the data testing codes. The benchmark experiments used in data

testing are also carried out and described in detail in the benchmark

specifications. A bibliography of nuclear structure data (NSR) and the

evaluation nuclear structure and decay data file (ENSDF) provide auxiliary

information for the ENDF evaluation.

A Cross Section Evaluation Working Group (CSEWG) coordinates and its

members carry out the evaluation work. Members from some 20 United States

National Laboratories, industry, and universities take part in this large

cooperative effort.

The Nuclear Data Panel wants to stress that the methodology used by the

nuclear data activities is well-established and could be very profitably

applied to certain other types of data.

7. Phase Diagrams of Alloys, Ceramics, and Polymers

Chairman: B. L. Rosof

Cabot Corporation

Secretary: Kirit Bhansali

National Bureau of Standards

The Panel reviewed the three major programs for phase diagram data

evaluation which cover alloys, ceramics, and polymeric blends. In each of

these programs, NBS is responsible for the technical quality, and the

appropriate professional society is responsible for industrial fund-raising

and dissemination of the evaluated information.

Phase diagrams are a graphical representation of equilibrium phases of a material at a given temperature, pressure, and composition. Historically,

these have been easy to measure but difficult to calculate from first

principles. However, since equilibrium is a reflection of the basic laws of

thermodynamics, it is in principle possible to do the calculations if the

necessary thermodynamic data are available. With the advent of computer

modeling such calculations have become possible, and this has advanced our ability to correlate and extrapolate phase diagram data. The hierarchy of

understanding is as follows:

26
- Measurement of thermodynamic data, especially for solutions and

intermediate compounds

- Empirical models of the free energy of each phase

- Theoretical models of the free energy of each phase

Expert systems for evaluation of phase data

The computer has made it possible to proceed down this list, but presently

work is just beginning to reach the third stage.

While each phase diagram program has a different set of details, the same basic modeling techniques are applicable to all. The Panel believed it

is very important that compatibility between the programs be maintained.

This means that both the phase diagram itself and the supporting data, such

as crystal structure and thermodynamics, must be the same, regardless of

which program is involved.

In addition, there needs to be compatibility and standardization in the

storage of data, especially in any data base system that is established.

Since diagrams are needed regardless of whether a material is an alloy,

ceramic, or polymer, users will want to have a common format for the different data bases to make use easier.

It is very likely that computei—based dissemination systems will

eventually replace hard-copy publication of phase diagrams. The consensus

was that:

Primary use will be for evaluated phase diagrams

Information must be easy to find and must be regularly updated

Data bases must be searchable in a wide variety of ways

The Panel also believes that several key opportunities exist for

extending the value of phase information. These include:

o Production of higher-order phase diagrams which can be calculated,

evaluated, and manipulated. Using computer graphic techniques,

two-dimensional slices of these systems can be made routinely.

o Display of metastable phases on equilibrium diagrams.

o Extension to nonequilibrium phase formation as well as calculation of

reaction paths for processing far from equilibrium (e.g., rap. i solidification)

o Introduction of nontraditional phase diagrams with other independ-n*

variables besides temperature/composition

o Planning of key experiments to check the results of calculation: m : to choose between conflicting results.

27
8. Mechanical Properties

Chairman: Irwin Berman

Foster Wheeler Corporation

Secretary: Bruce Christ

National Bureau of Standards

It was the consensus of this Panel that the needs of design and production engineers are the primary driving force for establishing a national

mechanical properties data base.

This Panel concentrated on two aspects of data activity for the mechanical properties of structural materials: evaluation considerations and

computerized delivery systems. Recognizing that some efforts have already

started, the Panel recommended that NBS expand its own activity and work with

other groups to assure that adequate programs exist for improving the quality

of mechanical property data and providing more effective access.

There is a major need for evaluation of mechanical property data.

Expert opinion about the quality of data is important and, if the level of

evaluation is specified for each data base, the data bases themselves are all

the more valuable. However, the evaluation procedure for such data may vary

according to the use to be made of the results. Manufacturing, processing,

testing, and design and analysis often use the same data but in different

ways. Consequently, the Panel listed three areas for attention in regard to

mechanical properties:

Evaluation of data - Must be done by materials experts who examine

validity of test method, characterization of material, etc.

Applicability of data - Differs from industry to industry, i.e.,

creep data needed for nuclear power applications vary from those

needed for solar energy applications

- History of prior applications - Other people's experiences are important

Presently a fair amount of implicit evaluation is going on. Data sources include both government and corporate providers. However, formal

arrangements need to be established. NBS has been working with professional

societies to encourage them to intensify their evaluation activities. This

should continue. We know the engineering community is willing to work

together. For example, within ASME, over 4500 people attend six meetings a year to work on the boiler code. Once the community makes the commitment,

the personnel will be there.

The work on computerized materials data systems undertaken by the Metal

Properties Council (MPC) is important and should be strongly supported.

Computer access to these and other data is essential today and will include

benefits such as quick delivery, exhaustive searching via a wide variety of

search patterns, incorporation of auxiliary information, convenience for

making correlations and scientific modeling, easy graphics, and inexpensive

storage of large amounts of data. A major barrier to progress in building a national mechanical properties data base is lack of a detailed study of its

28
economic benefits. Clearly, working engineers want computer access, but top

management still needs to be convinced. A careful study of the benefits is

needed. The NBS studies of the costs of fracture* and corrosion** in the

U. S. economy seem to be a reasonable starting point for such a study.

The other significant barrier is the initial investment in the system.

One estimate is $3 million dollars a year for five years to establish a system of a size that gains user acceptance.

In addition to these nontechnical barriers, major technical work needs

to be done on standardization, especially with respect to the reporting of

test data and designation of materials. As regards the scientific basis for

data correlation and prediction, the Panel recognized that theories of the

macroscopic mechanical properties of solids are in the early stages of

development, and that the proposed data base would be of value to materials

scientists in establishing correlations and developing models. In fact, it

is easy to imagine that mechanical properties data activity could become a working link between scientists and engineers.

In conclusion, the Panel recommends that:

o NBS undertake studies to demonstrate the value of a computerized

national materials properties data system. These should include:

identifying the user community and their needs; defining the content,

sources, and quality of data; and quantifying the expert and clerical

labor needed to build the data files.

o NBS, in cooperation with other groups, should undertake specific

pilot evaluation projects to

demonstrate methodology

provide prototype results

identify needs for data standards

o NBS should continue to work with MPC and other groups to build a computerized national mechanical properties data base. This work

should include overcoming nontechnical barriers, such as start-up

funding, as well as technical barriers such as standardization.

o The user community, including both industry and professional societies, should work cooperatively in these activities.

o The Panel felt that it is timely to initiate pilot studies now in

support of a national mechanical properties data base.

*NBS Special Publications 647 — 1 and 647-2. The Economic Effects of Fracture

in the U. S. Economy , issued March 1983- Available from Super i nt^n

Documents, U. S. Government Printing Office, Washington, D. C. 20 J

! f )P.

**NBS Special Publications 511-1 and 511-2. The Economic Effects of Metallic

Corrosion in the United States , issued May 1978. Available from Superintendent of Documents, U. S. Government Printing Office, Washington, . .

29
9. Corrosion Data

Chairman: W. W. Kirk

LaQue Center for Corrosion Technology, Inc.

Secretary: G. M. Ugiansky

National Bureau of Standards

NBS and the National Association of Corrosion Engineers (NACE) instituted recently a joint program to improve the quality of and access to

corrosion-related data. This Panel considered issues associated with

implementing this program and addressed the opportunities for making progress in providing needed data.

Corrosion data can be divided into two classes, thermodynamic and

kinetic. Thermodynamic data deal with the long-term stability of a metal in an environment and can conveniently be represented by stability or "Pourbaix"

diagrams. These diagrams show graphically whether, given a set of conditions, a material can corrode, e.g., go into solution, remain stable, or passivate

Kinetic data are concerned with the rate of corrosion processes. Since

the service life of a material is often determined by the deepest penetration

anywhere, such data are vital in designing durable components.

For both types of data, a major increase in evaluation and dissemination

activity will greatly aid the industrial community. To date, the NACE-NBS

program has concentrated on a few pilot projects which aim at developing

evaluation methodology and data formats. Eventually, the goal is to develop

predictive models. All of these activities depend on computers in virtually

every aspect.

The Panel made the following specific recommendations:

o Thermodynamic data

Implement on-line computer software to generate evaluated

Pourbaix diagrams

Expand and improve the thermodynamic data base used in making

such diagrams

Develop models for regions of enhanced corrosion such as at

surface-liquid interfaces

o Kinetic data

Continue development of evaluation methodology and extend work

to other types of corrosion

Establish suitable presentation formats for kinetic data

30
- Develop predictive models, especially for localized corrosion

Set up computerized data bases

o General

Explore the use of expert systems, operating on verified data

bases, to aid the design of corrosion resistance

Include all materials (metals, alloys, ceramics, polymers)

Eventually, begin evaluating corrosion protection methods

For all these activities, NBS should cooperate closely with industry and

groups such as NACE to ensure consistent priorities and real user involvement. The main obstacle lies not in the level of scientific understanding

but in lack of adequate funding. NACE should begin fund-raising efforts, and

NBS should increase their level of support. In view of the high cost of

corrosion ($150 billion/year), the potential payoff is enormous.

10. Standardization, Compatibility, and Related Issues

Chairman: R. Wigington

Chemical Abstracts Service

Secretary: B. Molino

National Bureau of Standards

This Panel had the charge of dealing with the more generic aspects of

standardization and compatibility and took as given many of the general

questions posed to the other Panels. Thus it assumed that there are new and

rapidly growing data needs in science and industry, that there is usable

methodology for data validation and prediction, and that computer-based

dissemination and the use of numerical data are becoming more widespread and

of greater significance to the economy and will become even more so in the

next few years.

To make computers more than just a passive link in human-to-human

communications, and for modern information technology to be an effective tool

in augmenting human intellect and productivity, the data to be communicated

and operated upon, whether from files or user-generated, must be unambiguously interpretable by mechanical processes. Because the data and processes arthe products of many people and organizations over extended periods of ‘

: -

, an appropriate standardization level is required to hold them all together.

This standardization must limit by prescribed formats and coding but at t he same time be adaptable to meet future needs.

Presently there is a diverse environment surrounding what is ‘

. standardized and for what purposes. There are spectra of variations *

. considered: mainframes versus personal computers, centralized . decentralized systems, costs of communication versus storage cos 1 .--, •• tively stable data versus rapidly changing data. Among these

conditions, the approaches to standardization vary considerably.

31
The Panel concluded that there are definite differences in the approaches to standardization of such things as on-line handbooks, which are basic information, storage, and retrieval problems, and standardization for

data-driven design and manufacturing. Also, the requirements for standardization, when dealing with a computer-to-computer environment, are much more demanding than when dealing with a human/paper system since, in the latter

case, individuals can bridge most gaps in communication. At the same time,

however, improving computer technology is providing more sophisticated means

for transf ormations among equivalent representations as well as the tools to

facilitate the use of the results.

Standardization is basically a means for disciplining an activity or process. Fundamentally, it is motivated by the need to take advantage of

economies of sharing, not only for facilities but also labor (specifically,

intellectual exercise), thus avoiding errors and duplication. In spite of

these theoretical economic advantages, at present there seem to be few, if

any, market-driven incentives for standards for data interchange. The Panel

did not arrive at a recommendation on how to unlock this potential.

In moving towards standardization, the working Panel, in a practical

approach, recommended working on restricted areas of coherent interest; for

example, encouraging each discipline to develop its standard descriptive

nomenclature. This has been a common practice, and successes were cited such

as the DIPPR project, the crystal data projects, and the activities presently

underway in alloy, ceramic, and materials property data. We should provide common influence, where practical, but we cannot expect —at least, not

yet —uniformity among the various classes of data of interest.

One firm consensus of the Panel in establishing data standards is to use

the descriptive level to standardize how one describes the data rather than

to use highly detailed representations within the data elements themselves.

It was agreed that this standardized description must also include means for

describing the context and validity of the data.

Basic computer technology standards are being developed by the computer

field in general, and this Panel recommends using these whenever possible.

NBS is a Federal center for these activities, through both the FIPS program

and the collaborative efforts with ANSI and ISO for national and international standards. Relevant standards for business and economic data should be

examined, used when possible, and extended where necessary.

In addition to its leading role in the evaluation of numeric data, it is

very appropriate for NBS, and OSRD in particular, to play a significant

national part in the standardization that will eventually pull all numerical

data efforts together. NBS should also continue to be a national focal point

for international activities through such organizations as CODATA and IUPAC.

In summary, there is no secret or magic formula for achieving standardization. The only practical approach is to select cohesive communities of users and work within these groups to demonstrate the utility of adopting

common methods. One can then build on this demonstrated utility and, in so doing, make definite advances in reaching conclusions for problems of

solvable scope.

32
APPENDIX I

THE EFFECT OF COMPUTERS ON THE

GENERATION AND USE OF TECHNICAL DATA

Program

Monday , March 1

David R. Lide, Jr., Presiding

9:00 a.m. Opening Remarks - Clarence T. Brown, Deputy Secretary of Commerce

9:15 a.m. The Federal Role in Stimulating Industrial Competitiveness - John McTague, Deputy Director, Office of Science and

Technology Policy

10:00 a.m. Coffee Break

10:30 a.m. Computerization of the Design/Production Cycle - Michael Wozny,

Director, Rensselaer Polytechnic Institute, Center for

Interactive Computer Graphics

11:15 a.m. Materials Data for the Factory of the Future - Michael T.

Jefferies, R & D Manager, Engineering Physics Laboratories,

General Electric Company

12:00 Noon Challenges for the Technical Data Community - Ernest Ambler, Director, National Bureau of Standards

12:45 p.m. Lunch

1:30 p.m. Fluid Properties and Thermochemical Data

David W. H. Roth, Jr., Director, Office of Science

and Technology, Allied Corporation

Neil Olien, Chief, Chemical Engineering Science

Division, National Bureau of Standards

2:30 p.m. Atomic, Molecular, and Nuclear Data

James J. Wynne, Watson Research Center, IBM

Wolfgang Wiese, Chief, Atomic and Plasma Radiation

Division, National Bureau of Standards

3:30 p.m. Coffee Break

4:00 p.m. Materials Performance Data

Jack H. Westbrook, Materials Information Services,

General Electric company

Louis R. Testardi, Chief, Metallurgy Division

National Bureau of Standards

33
Tuesday, March 20 Donald R. Johnson, Presiding

9:00 a.m. Charge to the Working Panels - David R. Lide, Jr., Director,

Standard Reference Data, National Bureau of Standards

9:15 a.m.

12:45 p.m.

1:30 p.m.

4:00 p.m.

Working Panels will meet in rooms to be assigned

Lunch

Working Panel reports and discussion

Conclusion of Workshop

LIST OF WORKING PANELS

Panel

1 . Thermophysical properties

2. Thermochemical data

Chairman

fluids M. Klein

Gas Research Inst.

M. W. Chase

Dow Chemical

Scribe

J. Gallagher

NBS

E. Domalski

NBS

3. Chemical kinetics J. Barker A. B. Ross

SRI International Notre Dame

4. Spectroscopic, crystallographic

and other data used for

characterization

R. Mooney R. Velapoldi

Standard Oil of Ohio NBS

5. Atomic and molecular data

6. Nuclear data

7. Phase diagrams (alloys, ceramics,

polymers

8. Mechanical properties

9. Corrosion data

10. Standardization, compatibility,

and related issues

B. Crawford

University

of Minnesota

J. Gallagher

University

of Colorado

M. Bhat A. Carlson

Brookhaven National NBS

Laboratory

B. Rosof K. Bhansali

Cabot Corporation NBS

I . Berman

Foster Wheeler

Corporation

W. W. Kirk

LaQue Center for

Corrosion Tech.

B. Christ

NBS

G. Ugiansky

NBS

Inc

R. Wigington B. Molino

Chemical Abstracts NBS

Service

34
APPENDIX II

LIST OF PARTICIPANTS

WORKSHOP ON THE EFFECT OF COMPUTERS ON

THE GENERATION AND USE OF TECHNICAL DATA

NATIONAL BUREAU OF STANDARDS

GAITHERSBURG, MARYLAND

MARCH 19-20, 1984

35
Theodore M. Albert

Chief, Office of Data Administration

Geological Survey National Center

12201 Sunrise Valley Drive

Reston, VA 22092

Robert A. Alberty

Massachusetts Institute of Technology

77 Massachusetts Avenue

Room 6-21 5 Cambridge, MA 02139

P. C. Albright

Thermophysical Properties Research

Group, University of Maryland

College Park, MD 20742

Ernest Ambler, Director

National Bureau of Standards

Gaithersburg , MD 20899

Georgians Anderson-Land

Director, Congressional Caucus for

Science and Technology

H2-226 HOB, Annex II Washington, DC 20515

Pierre Ausloos

Center for Chemical Physics

National Bureau of Standards

CHEM B1 62

Gaithersburg, MD 20899

Hugh Baker

American Society for Metals

Metals Park, OH 44073

Theresa Baker

National Bureau of Standards

MATLS A331

Gaithersburg, MD 20899

John Barker

Department of Chemical Kinetics

SRI International

333 Ravenswood Avenue

Menlo Park, CA 94025

Anthony J. Barrett

ESDU International Ltd

1495 Chain Bridge Rd. Suite 200

McLean, VA 22101

William B. Bedesem

EXXON Research and Engineering Co.

P.O.BOX 101

Florham Pk, NJ 07932

Lawrence H. Bennett

National Bureau of Standards

MATLS B150

Gaithersburg, MD 20899

Richard Bergemann

Department of Energy

Office of Fossil Energy

Office of Technical Coordination

Germantown, MD 20545

Martin J. Berger

Center for Radiation Research

National Bureau of Standards

RADP C 3 1

Gaithersburg, MD 20899

Mary C. Berger

Engineering Information, Inc.

345 E. 47th Street

New York, NY 10017

Irwin Berman

Chairman, Technical Directorate

Foster Wheeler Development Corp.

12 Peach Tree Hill Road

Livingston, NJ 07039

William Bernier

IBM T30

1701 North St.

Endicott, NY 13760

Benjamin Bernstein

Office of The Chief Engineer

NASA Headquarters

600 Independence Ave.

Washington, DC 20546

Ugo Bertocci

National Bureau of Standards

Bldg. 223, Room B242

Gaithersburg, MD 20899

Kirit Bhansali

Center for Materials Science

National Bureau of Standards

Materials Bldg., Room B1 50

Gaithersburg, MD 20899

36
Mulki R. Bhat

National Nuclear Data Center

Brookhaven National Laboratory

Upton NY 11973

John C. Bittence

Materials Engineering

Penton Plaza

1111 Chester Avenue

Cleveland, OH 441 1

Howard M. Bloom

National Bureau of Standards

Gaithersburg , MD 20899

Michael J. Buckley

Rockwell Inti. Science Center

P.0. Box 1085

Thousand Oaks, CA 91360

Elaine Bunten-Mines

Exec. Dir., Congressional Clearing

House on the Future

H2-555 HOB, Annex II

Washington, DC 20515

Margaret Butler

Argonne National Lab.

9700 S. Cass Ave.

Argonne, IL 60439

Dan Butrymowicz

National Bureau of Standards

Materials Bldg. A1 51 Gaithersburg, MD 20899

John Cahn

National Bureau of Standards

Gaithersburg , MD 20899

Allan D. Carlson

National Bureau of Standards

Gaithersburg, MD 20899

Bonnie Carroll

Dept, of Energy

Technical Information Center

P.O.Box 62

Oak Ridge, TN 37831

R. S. Carter

Reactor Division

National Bureau of Standards

Bldg. 235, Room A104

Gaithersburg, MD 20899

G. Cynthia Carter

National Academy of Sciences

Numerical Data Advisory Board

2101 Constitution Ave., NW

Washington, DC 20418

Esther Cassidy

National Bureau of Standards

Gaithersburg, MD 20899

Randall S. Caswell

National Bureau of Standards

Gaithersburg, MD 20899

H. David Chafe

Director, Metals Information

American Society for Metals

Metals Park, OH 44073

Malcolm W. Chase

Dow Chemical Company

1707 Building

Thermal Research Laboratory

Midland, MI 48640

William Chen

IBM T48

1701 North St.

Endicott, NY 13760

Bruce Christ

National Bureau of Standards

Boulder, CO 80303

Joseph E. Clark

Deputy Director, National Technical

Information Service

5285 Port Royal Road

Springfield, VA 22161

Norman Cohen

The Aerospace Corporation

Mail Sta M5/747

P. 0. Box 92957

Los Angeles, CA 90009

Lawrence P. Cook

Center for Materials Science

National Bureau of Standards

Materials Bldg., Room A227

Gaithersburg, MD 20899

37
John W. Cooper

National Bureau of Standards

Div. 523, Bldg. 221 , Rm B1 68

Gaithersburg, MD 20899

Martin Cosgrave

EXXON Research & Eng., 102/F03

P.0. Box 101

Florham Park, NJ 07932

David H. Crandall

Branch Chief, Experimental Research

Applied Plasma Physics

Office of Fusion Energy

Department of Energy

ER542 GTN

Washington, DC 20545

Bryce Crawford, Jr.

Molecular Spectroscopy Laboratory

University of Minnesota

207 Pleasant Street , SE

Minneapolis, MN 55455

John R. Cuthill

1 2700 River Road

Potomac, MD 20854

Robert Cvetanovic

Chemical Kinetics Division

National Bureau of Standards

Rm. A147, Chemistry Bldg.

Gaithersburg , MD 20899

Ronald P. Danner

Penn State University

163 Fenske Lab

University Park, PA 16802

Patrick W. Dehaven

IBM Corp. Zip 41

Route 52

Hopewell Junction, NY 12533

Roland deWit

National Bureau of Standards

Gaithersburg, MD 20899

Eugene Domalski

National Bureau of Standards

Bldg. 222, Rm. B346

Gaithersburg, MD 20899

John Dyer

Office of Management and Budget

Branch Chief, Commerce Branch

Rm. 9217, New Exec. Office Bldg.

Washington, DC 20503

E. D. Escalante

National Bureau of Standards

Gaithersburg, MD 20899

Joseph Fine

National Bureau of Standards

Chemistry Bldg B248

Gaithersburg, MD 20899

Sherman Fivozinsky

Office of Standard Reference Data

National Bureau of Standards

Physics A31

Gaithersburg, MD 20899

Ora L. Flaningam

Dow Corning Corp.

3901 S. Saginaw Rd.

Midland, MI 48640

Elizabeth Fong

National Bureau of Standards

TECH A265

Gaithersburg , MD 20899

Jeffery Fong

National Bureau of Standards

ADMIN A302

Gaithersburg, MD 20899

Rich Forsen

National Bureau of Standards

Gaithersburg, MD 20899

G. Frohnsdorff

National Bureau of Standards

Gaithersburg, MD 20899

Jeffrey R. Fuhr

National Bureau of Standards

Physics Bldg, A267

Gaithersburg, MD 20899

Edwin R. Fuller

National Bureau of Standards

Bldg. 223, Room A308

Gaithersburg , MD 20899

38
Jean Gallagher

Joint Institute for Laboratory

Astrophysics

University of Colorado

Boulder, CO 80309

John S. Gallagher

National Bureau of Standards

Gaithersburg, MD 20899

David Garvin

National Bureau of Standard

Chemistry Bldg., Room B350

Gaithersburg, MD 20899

Henry Gerstenberg

National Bureau of Standards

Gaithersburg, MD 20899

Lewis Gevantman

National Bureau of Standards

Bldg. 221, Rm. A323

Gaithersburg, MD 20899

Larry Gibes

Dialog Information Services

3460 Hillview Ave.

Palo Alto, CA 94304

Robert Goldberg

Chemical Thermodynamics Division

National Bureau of Standards

CHEM B348

Gaithersburg, MD 20899

David Goldman

Editor, Journal of Research

National Bureau of Standards

Gaithersburg, MD 20899

Cynthia Goldman

National Bureau of Standards

Bldg. 221, Rm. A320

Gaithersburg, MD 20899

James A. Graham

Deere and Company

John Deere Road

Moline, IL 61265

Lester R. Haar

National Bureau of Standards

Gaithersburg, MD 20899

John L. Haas, Jr.

U.S. Geological Survey

U.S. Department of the Interior

959 National Center

Reston, VA 22092

Carol B. Haberman

National Library of Medicine

Toxicology Information Program

8600 Rockville Pike

Bldg. 38A Room 3N307

Bethesda, MD 20209

Ruth Haines

Center for Chemical Physics

National Bureau of Standards

CHEM B162

Gaithersburg, MD 20899

R. F. Hampson

Center for Chemical Physics

National Bureau of Standards

Chemistry Bldg., Room A1 66

Gaithersburg, MD 20899

Marsha Hasson

CRC Systems, Inc.

4020 Williamsburg Ct

Fairfax, VA 22032

John Hastie

National Bureau of Standards

Materials Bldg, Rm A329

Gaithersburg, MD 20899

Bruce S. Hemingway

U.S. Geological Survey

National Center MS 959

Reston, VA 22092

John Herron

National Bureau of Standards

Chemistry Bldg. A1 47

Gaithersburg, MD 20899

Harry Hertz

National Bureau of Standards

Chemistry Bldg A309

Gaithersburg, MD 20899

Peter L. M. Heydemann

Assoc. Dir. for Programs , Budget

and Finance

National Bureau of Standards

Gaithersburg, MD 20899

39
Joseph Hilsenrath

National Bureau of Standards

Bldg. 221, Rm. B336

Gaithersburg, MD 20899

Vicky Lynn Himes

JCPDS-International Center for

Diffraction Data

National Bureau of Standards

Materials Bldg. A221

Gaithersburg, MD 20899

C. Y. Ho

Purdue University

CINDAS

2595 Yeager Road

West Lafayette, IN 47906

Allan Hoffman

National Academy of Sciences

2101 Constitution Avenue

Washington, DC 20418

John M. Howell

American Society of Mechanical

Engineers

United Engineering Center

345 E. 47th Street

New York, NY 10017

Cam Hubbard

National Bureau of Standards

MATLS A21

Gaithersburg, MD 20899

John H. Hubbell

National Bureau of Standards

Gaithersburg, MD 20899

Jeffrey W. Hudgens

National Bureau of Standards

Gaithersburg , MD 20899

Robert E. Huie

National Bureau of Standards

Bldg. 222, Room A1 45

Gaithersburg, MD 20899

Carol E. Jacobson

Defense Technical Information Center

Cameron Station

Alexandria, VA 22314

Michael J. Jefferies

Research and Development Manager

Engineering Physics Laboratories

Corporate Research Development

General Electric Company

Schenectady, NY 12301

David Jefferson

ICST

National Bureau of Standards

Technology Bldg. A265

Gaithersburg, MD 20899

Donald R. Johnson

Director, National Measurement

Laboratory

National Bureau of Standards

BLdg 223, Room B364

Gaithersburg, MD 20899

Paul Julienne

National Bureau of Standards

Bldg. 221, Rm. B268

Gaithersburg, MD 20899

Dan Kahan

National Bureau of Standards

MATLS B150

Gaithersburg, MD 20899

Victor Kaufman

National Bureau of Standards

PHY A1 67

Gaithersburg, MD 20899

Donald King

President

King Research , Inc.

6000 Executive Boulevard

Suite 200

Rockville, MD 20852

William Kirchhoff

National Institutes of Health

Bldg. 2, Room 109

Bethesda, MD 20205

William K. Kirk

LaQue Center for Corrosion Technology

P.0. Box 656

Wrightsville Beach, NC 28480

40
Max Klein

Gas Research Institute

8600 West Bryn Mawr Avenue

Chicago, IL 60631

H. William Koch

Director, American Institute

of Physics

335 E. 45th Street

New York, NY 10017

Juri Kolts

Cabot Corp.

R4D Dept.

1020 West Park Ave

Kokomo, IN 46901

Richard Kropschot

Associate Director, Office of

Basic Energy Sciences, J304

Department of Energy

Washington, DC 20545

Michael J. Kurylo

National Bureau of Standards

A147 Chemistry Bldg.

Gaithersburg , MD 20899

Walter Lafferty

National Bureau of Standards

Bldg. 221, Rm. B268

Gaithersburg, MD 20899

Herbert B. Landau

President

Engineering Information Inc.

345 East 47th Street

New York, NY 10017

Rhoda Levin

Ion Energetics and Kinetics Data Center

Chemistry Bldg.

National Bureau of Standards

Gaithersburg, MD 20899

Shi min Li

700 Clopper Road

Gaithersburg, MD 20878

Hui H. Li

CINDAS/Purdue University

2595 Yeager Road

West Lafayette, IN 47906

Sharon Lias

National Bureau of Standards

Bldg. 222, Rm. A1 47

Gaithersburg, MD 20899

David R. Lide, Jr

Office of Standard Reference Data

National Bureau of Standards

Gaithersburg, MD 20899

M. C. Lin

Naval Research Laboratory

Code 6185

4555 Overlook Avenue, SW

Washington, DC 20375

James Ling

Assistant Director for Institutional

Relations

Office of Science & Technology Policy

Room 5005

New Executive Office Bldg.

Washington, DC 20506

A. H. Larsen

Monsanto Co.

800 N. Lindbergh Blvd.

St. Louis, M0 63166

Joseph A. Lehmann

Lehmann Associates, Inc.

12110 Glenway Drive

Houston, TX 77070

J. M. H. Levelt Sengers

National Bureau of Standards

Bldg. 221 , Room A1 15

Gaithersburg, MD 20899

J. M. Lommel

General Electric Research and

Development Center

P.0. Box 8

Schenectady, NY 12301

F. J. Lovas

Center for Chemical Physics

National Bureau of Standards

PHYS Room B265

Gaithersburg , MD 20899

Matthew Magida

Goddard Space Flight Center

Code 31

Greenbelt, MD 20771

41
Art Maki

National Bureau of Standards

Bldg. 221, Rm. B268

Gaithersburg, MD 20899

Oscar Manley

Department of Energy

Office of Basic Energy Science

Washington, DC 20545

John R. Manning

National Bureau of Standards

Center for Materials Science

Materials Bldg., Room A153

Gaithersburg, MD 20899

Paul V. Mara

The Aluminum Assoc., INc.

81 8 Connecticut Ave., NW

Washington, DC 20006

Michael Marron

Office of Naval Research

Code 441 , CB

800 N. Quincy St.

Arlington, VA 22217

K. N. Marsh

Thermodynamics Research Center

Texas A&M University

College Station, TX 77843-3112

W. C. Martin

Center for Radiation Research

National Bureau of Standards

Physics Bldg., Room A 1 67

Gaithersburg, MD 20899

Georgia A. Martin

National Bureau of Standards

Bldg. 221 , Rm A267

Gaithersburg , MD 20899

Richard I. Martinez

National Bureau of Standards

CHEM A1 47

Gaithersburg, MD 20899

Nicholas Martyak

Department of Chemistry

SUNY at Binghamton

Binghamton, NY 13903

Bruce McDuffie

Department of Chemistry

SUNY at Binghamton

Binghamton, NY 13903

Meredith McGehee

Rep. Lane Evans (D-IL)

1427 Longworth HOB

Washington, DC 20515

John McKinley

National Bureau of Standards

Bldg. 223, Rm. B308

Gaithersburg, MD 20899

Honorable John D. McTague

Deputy Director

Office of Science and Technology

Policy

Washington, DC 20500

Carla Messina

National Bureau of Standards

Gaithersburg, MD 20899

Fred Mies

National Bureau of Standards

Bldg. 221, Rm. B268

Gaithersburg, MD 20899

A. D. Mighell

Center for Materials Science

National Bureau of Standards

Materials Bldg., Room A221

Gaithersburg, MD 20899

Dale Miller

Deputy Executive Director

for Public Affairs

National Association of

Corrosion Engineers

1440 South Creek

Houston, TX 77084

Bettijoyce B. Molino

Office of Standard Reference Data

National Bureau of Standards

PHY B336

Washington, D C 20234

Robert Mooney

Standard Oil of Ohio

4440 Warrensville Center Road

Cleveland, OH 44128

42
Stephen Morrison

Technology and Information

Programs Division

Department of Commerce

Room H5827

Washington, DC 20230

Joanne L. Murray

Metallurgy Div.

National Bureau of Standards

Materials Bldg. B150

Gaithersburg, MD 20899

Arlene Musgrove

National Bureau of Standards

Bldg. 221 , Rm A1 55

Gaithersburg, MD 20899

David S. Nathan

Director, Office of Planning,

Budget and Evaluation

Department of Commerce

Room H5820

Washington, DC 20230

William J. Neill, Jr.

Vice President, NACE

Exxon Co. USA

P.0. Box 222

Linden, NJ 07036

Robert P. Nelson

Pennwalt Corp.

900 First Ave.

King of Prussia, PA 19406

David B. Neumann

National Bureau of Standards

Chemistry Bldg. B348

Gaithersburg, MD 20899

Robert Newburgh

Code 441

Office of Naval Research

800 N. Quincy St.

Arlington, VA 22217

R. Tom Northrup

SAE, Inc.

3001 W. Big Beaver Rd., Suite 602

Troy, MI 48084

Ralph L. Nuttall

National Bureau of Standards

Chemistry Bldg.

Gaithersburg, MD 20899

Gerald Olchowy

University of Maryland

IPST

College Park, MD 20742

N. A. Olien

Center for Chemical Engineering

National Bureau of Standards

Mail Code 773.00

Boulder, CO 80303

Helen Ondik

National Bureau of Standards

Gaithersburg, MD 20899

Donald Orser

National Bureau of Standards

Admin. Bldg., Rm. A302

Gaithersburg, MD 20899

Hans J. Oser

National Bureau of Standards

Bldg. 223, Room B354

Gaithersburg, MD 20899

Francois A. Padovani

Texas Instruments

34 Forest St.

Attleboro, MA 02703

Chris Page

Aston University

Costa Green

Birmingham, B4 7ET

United Kingdom

Vivian Parker

Chemical Thermodynamics Data Center

National Bureau of Standards

Gaithersburg, MD 20899

Marshall B. Peterson

Wear Sciences Corp.

925 Mallard Circle

Arnold, MD 21012
Andrew H. Pet t if or White House Office of Science and

Technology Policy

Room 5005

New Executive Office Building

Washington, DC 20506

Walter B. Poff

Porter Coatings

7111 Hazelhurst Ct.

Tampa, Florida 33615

John Pople

Department of Chemistry

Carnegie-Mellon University

4400 Fifth Avenue

Pittsburgh, PA 15213

Cedric Powell

National Bureau of Standards

Chemistry Bldg B248

Gaithersburg, MD 20899

Martin Prager

The Metal Properties Council

345 E. 47th Street

New York, NY 10017

Neville Pugh

National Bureau of Standards

Bldg. 223, Room B266

Gaithersburg, MD 20899

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Monsanto Co.

C.E.D. FZWE

800 Lindbergh Blvd.

St. Louis, MO 63167

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National Bureau of Standards

Gaithersburg, MD 20899

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American Welding Society

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Miami , FL 331 26

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National Bureau of Standards

Bldg . 221 , Room A 3 1

Gaithersburg, MD 20899

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National Bureau of Standards

Bldg. 223, Rm. B150

Gaithersburg, MD 20899

David Redmiles

National Bureau of Standards

Bldg. 101, Room A302

Gaithersburg, MD 20899

Curt W. Reimann

Deputy Director, National Measurement

Laboratory

National Bureau of Standards

Bldg 223, Rm B364

Gaithersburg, MD 20899

Scott Remes

Teletech

14085 Rutgers St., NE

Prior Lake, MN 55372

Roger Rensberger

National Bureau of Standards

Bldg. 101 , Room A902 . Gaithersburg, MD 20899

David Richman

Office of Basic Energy Services ER-11

Department of Energy

Washington, DC 20545

Robert Rickert

IBM Dept. 235

1701 North St.

Endicott, NY 13760

Bonijene Robinson

ESDU Inti. Ltd.

1495 Chain Bridge Rd., Suite 200

McLean, VA 22101

John R. Rodgers

National Research Council of Canada

Ottawa, Canada K1A 0R6

Maria Judith Rodriguez

National Bureau of Standards

MATLS B254

Gaithersburg, MD 20899
G. Rosenblatt

Chemistry and Materials Science

Division

Los Alamos National Laboratory

Mail Stop 756

P.0. Box 1663

Los Alamos, NM 87545

Barry Rosof

Cabot Corp.

1 020 W. Park Ave.

Kokomo, IN 46901

Alberta B. Ross

University of Notre Dame

Radiation Laboratory

Notre Dame, IN 46556

David W. H. Roth

Director, Office of Science and

Technology

Allied Corporation

Morristown, NJ 07960

William Ruff

National Bureau of Standards

MATLS B266

Gaithersburg, MD 20899

John Rumble

Office of Standard Reference Data

National Bureau of Standards

PHYS A323

Gaithersburg, MD 20899

Patsy B. Saunders

National Bureau of Standards

ADMIN A1013

Gaithersburg, MD 20899

Isaac Sanchez

National Bureau of Standards

Bldg. 224, Rm. B320

Gaithersburg, MD 20899

Sam J. Schneider

National Bureau of Standards

Gaithersburg, MD 20899

R.H. Schumm

National Bureau of Standards

Chemistry Bldg. A1 58

Gaithersburg, MD 20899

Jerry H. Schunk

ARMCO , Inc.

Research & Technology

Middletown, OH 45043

Gerda Sherwood

Office of Standard Reference Data

National Bureau of Standards

Gaithersburg, MD 20899

John Simpson

National Bureau of Standards

MET B322

Gaithersburg, MD 20899

James S. Sims

National Bureau of Standards

Bldg. 223, Rm B150

Gaithersburg, MD 20899

George Sinnott

National Bureau of Standards

Gaithersburg, MD 20899

John H. Smith

National Bureau of Standards

Bldg. 223, Room B266

Gaithersburg, MD 20899

David Smith-Magowan

Electrolyte Data Center

National Bureau of Standards

CHEM B350

Gaithersburg, MD 20899

Ralph Staley

Central Res. & Dev. Dept.

E. I. DuPont de Nemours & Co.

Wilmington, DE 19898

Judith K. Stalick

National Bureau of Standards

Materials A221

Gaithersburg, MD 20899

Bert R. Staples

Albany Research Center

U. S. Bureau of Mines

P.O.Box 70

Albany, OR 97321

Steve Stein

National Eureau of Standards

Bldg. 222, Rm. A1 47

Gaithersburg , MD 20899

45
F. D. Stevenson

Div. of Chemical Sciences

U.S. Dept Of Energy ER-142

Washington, DC 20545

Leona Stewart

Los Alamos National Laboratory

P.0. Box 1663

Los Alamos, NM 87544

Thomas B. Stoughton

General Motors Research Laboratories

Warren, MI 48090-9055

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National Bureau of Standards

Materials B150

Gaithersburg, MD 20899

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Center for Basic Standards

National Bureau of Standards

Metrology Bldg., Room B258

Gaithersburg, MD 20899

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National Bureau of Standards

Bldg. 101 , Room 101

Gaithersburg, MD 20899

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National Bureau of Standards

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Director, Office of Energy Research

Department of Energy

1000 Independence Avenue, SW

Washington, DC 20585

Wing Tsang

National Bureau of Standards

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Gaithersburg, MD 20899

Gilbert Ugiansky

Center for Materials Science

National Bureau of Standards

Materials Bldg., Room B266

Gaithersburg, MD 20899

Peter Urbach

Pergamon Information Systems

1340 Old Chain Bridge Road

McLean, VA 22101

Ann C. Van Orden

National Bureau of Standards

Bldg. 223, Room B266

Gaithersburg, MD 20899

Ranee Velapoldi

National Bureau of Standards

CHEM A309

Gaithersburg, MD 20899

Oren Wasson

National Bureau of Standards

Gaithersburg, MD 20899

Carol Weatherly

Office of Management and Budget

Budget Examiner, Commerce Branch

Rm. 9217, New Exec. Office Bldg.

Washington, DC 20503

Marvin Weber

ER-13 Materials Sciences Div.

Dept, of Energy

Washington, DC 20545

Alfons Weber

National Bureau of Standards

Bldg. 221, Rm. B268

Gaithersburg, MD 20899

Van A. Wente

Chief, Scientific and Technical

Information Branch, NIT

National Aeronautics and Space

Administration

Washington, DC 20546

J. H. Westbrook

General Electric

Materials Information Services

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Schenectady, NY 12305

Russell White

IBM T24

1701 North St.

Endicott, NY 13760

46
Howard J. White

Office of Standard Reference Data

National Bureau of Standards

Gaithersburg, MD 20899

Robert Whiteside

Department of Chemistry

Carnegie-Mellon University

4400 Fifth Avenue

Pittsburgh, PA 15213

W. L. Wiese

Center for Radiation Research

National Bureau of Standards

Physics Bldg., Room A267

Gaithersburg, MD 20899

Ronald L. Wigington

Director

Research and Development

Chemical Abstracts Service

P.0. Box 3012

Columbus, OH 113210

John Wilson

Scientific and Technical

Information Branch, NIT

National Aeronautics and Space

Administration

Washington, DC 205'46

M. Kent Wilson

Deputy Assistant Director for

Mathematical and Physical Sciences

National Science Foundation

1800 G Street, NW

Washington, DC 20550

Donald Wilson

US House of Representatives - Office

of Congressman Harry Reid

House of Representatives

1711 Longworth House Office Bldg.

Washington, DC 20515

Winnie Wong-Ng

National Bureau of Standards

Bldg. 223, Room A21

Gaithersburg, MD 20899

Gordon H. Wood

National Research Council Canada

Canada Institute for Scientific and

Technical Information

Ottawa, Ontario

Canada K1A0S2

Robert Wood

Department of Chemistry

University of Delaware

Newark, DE 19716

Michael Wozny

Director » Rensselaer Polytechnic Institute

Center for Interactive Computer

Graphics

CC 121

Troy, NY 12181

James Wynne

Thomas J. Watson Research Center

IBM Corporation

P. 0. Box 218

Yorktown Heights, NY 10598

Romuald Zalubas

National Bureau of Standards

Bldg 221 , Rm A1 55

Gaithersburg, MD 20899

Theodore Zois

Office of the Secretary

Dept, of Commerce

1 4th & Constitution Ave , NW

Washington, DC 20230

John Zollweg

School of Chemical Engineering

Olin Hall, Cornell University

Ithaca, NY 14853

E. E. Zwicky

General Electric Company

Bldg. 55, Room 217

Schenectady, NY 12345

Klaus M. Zwilsky

Executive Director, National

Materials Advisory Board

National Research Council

2101 Constitution Avenue

Washington, DC 20418

APPENDIX III

STUDIES AND ARTICLES DEALING WITH NEEDS FOR RELIABLE

PHYSICAL, CHEMICAL, AND MECHANICAL PROPERTY DATA

A SELECTIVE BIBLIOGRAPHY

MARCH 1984

Towards a National S&T Data Policy: A Workshop - coordinated by Committee on Science and Technology, U.S. House of Representatives; Congressional Research

Service, Library of Congress; Numerical Data Advisory Board, National Academy

of Sciences, 1983.

This workshop approached the question of establishment of a national

scientific and technical data policy through a number of talks and discussions which examined data requirements in industry, agriculture, and other

sectors. Many specific examples were given of the benefits of reliable,

widely available data bases.

Gilbert Gude, Director, Congressional Research Service, said in his

concluding remarks:

"Scientific and technical information will be vital to the growth of

high-technology industries in the future as well as to the revitalization of

today's manufacturing and agricultural sectors. Effective management of

these information resources has the potential to boost productivity and

increase the competitiveness of American business. The ability of policy

makers to respond to changes brought by scientific and technical information

and to provide guidance for the utilization of these resources will have a direct impact on the economic and social condition of the Nation in the

f uture ."

National Needs for Critically Evaluated Physical and Chemical Data - Committee on Data Needs, Numerical Data Advisory Board, National Research

Council, 1978 (Walter H. Stockmayer , Chairman).

This is the report of a study on data needs, current U. S. efforts to

produce evaluated data, and the benefits to be expected from a comprehensive

evaluation program. The major recommendations were:

"1. The present annual support for organized data evaluation activities

of slightly under $7 million should be increased over a period of five years

to $18 million. For reasons outlined in Chapter 8 this support will hav< * come primarily from the Federal Government.

2. When a particular mission relies heavily on results from a f i

• !

‘ research, responsibility for data compilation and evaluation in that : : should be accepted by the agency responsible for the mission. The :: Standard Reference Data of the National Bureau of Standards should be r'-sp

sible for categories of data of very broad utility and for genera] • tion of the overall system.

49
3. Each agency should be required to place its responsibility for data

compilation and evaluation on one key official at a level high enough to ensure that the agency's responsibilities in this area will be fulfilled."

The Department of Energy: Some Aspects of Basic Research in the Chemical

Sciences - Committee on Chemical Sciences, National Research Council, 1979

(Robert E. Connick and Bryce Crawford, Jr., Cochairmen).

This NRC report assisted the Department of Energy in defining its needs

through a look at basic chemical research in selected fields, as well as certain research policy issues.

Under research policy issues, a section on Critically Evaluated Data

contained the following:

"The Directors of the Divisions of Materials Sciences and Chemical Sci- ences of OER have both expressed to this Committee their concerns about the

inadequacy of reliable evaluated data. Data needs related to DOE programs

range over chemical sciences in the broadest sense, from spectroscopy to

combustion engineering, from solid-state properties to corrosion. Chemical

data pertinent to DOE programs include spectroscopic constants (from X-ray to

nmr) for atoms, ions, and gaseous molecules; fundamental kinetic and transport data, such as rate constants, dif fusi vities and conductivities; thermodynamic data (including data for surfaces and data at extreme conditions);

crystal structures and phase diagrams; electrochemical data; state properties

of solids, liquids, gases, and plasmas.

Data evaluation requires a considerable investment of time and money in

the initial installation of literature-retrieval and data-processing techniques; data evaluation also requires highly trained people. For these

reasons, it is important to ensure the continuity of groups with experience

in critical evaluation and tabulation. The recommended program of continuing

evaluation will have long-term applications for a wide range of fields, and

it is essential to maintain a level of activity that will keep pace with the

flow of new data in the literature."

Improving R&D Productivity: The Federal Role - Lewis M. Branscomb, Science,

1 ^ October 1 983

This article focuses on the importance of evaluated data to R&D productivity, and the Federal role in assuring the availability of such data. The

article summarized:

"Despite widespread concern about lagging productivity growth rates and

renewed interest in research, federal support for the review and packaging of

hard-won new knowledge continues to languish. Yet accurate, accessible data

are critical, not only in every R&D project but also in the most advanced

manufacturing processes. Ensuring reliable, retrievable data is not a function that can be left to the professional societies, the publishing industry, or the private sector. In this article a six-point national science and

technology data policy is proposed, and it is suggested that progress ultimately will depend on an overall science and technology policy, the first

priority of which is to make available existing knowledge."

50
Materials Properties Data Management - Approaches to a Critical National Need

- National Materials Advisory Board. National Research Council, 1983

(William F. Brown, Jr., Chairman).

This report results from a study of the needs for storage, dissemination, and analysis of materials properties data vital to the design process.

One conclusion of this report states:

"The federal government and the private sector should work cooperatively

to establish a national computerized materials properties data bank network

that would efficiently provide carefully evaluated information to our industrial designers. Active participation of the federal government is initially

required because start-up costs cannot be rapidly recovered and because the

whole nation will benefit from the existence of such a network."

Computerized Materials Data System: The Proceedings of a Workshop Devoted to

Discussion of Problems Confronting Their Development - J. H. Westbrook and

J. R. Rumble, Jr., Editors (1982).

These are the proceedings of a workshop which brought together a number

of international experts to discuss the problems associated with the establishment of computerized materials data systems.

As part of the discussion of barriers to such systems the proceedings

state

"Two other important political factors also should be considered. First,

a new institutional framework on both the national and international levels

is needed to coordinate and manage databases. On the national level an or- ganization that enables all the groups listed above to cooperate has become

both necessary and urgent. Internationally the need is greater because of

language and nomenclature problems and the previously mentioned obstacles to

data flow across national boundaries. Second, the timing of the creation of

a comprehensive database system through the gateway concept is critical. It

is a distinct possibility that a system of databases developed elsewhere--for

example, Japan—will offer such compelling and efficient services that the

rest of the users in the world will turn to it because of necessity and cost/

benefit advantages. Also, a Tower of Babel effect could soon come about for

lack of a coordinated development of mutually compatible files, language:',

and database management systems. That is, over a short period of time so many independent databases could develop that bringing them together later in some kind of effective, rational functioning unit might become well-n;-:.

impossible .

Mechanical Properties Data for Metals and Alloys: Status of Data Report : n

Collecting, Appraising, and Disseminating - Panel on Mechanical Pn p-T* . Data for Metals and Alloys, National Research Council, 1980 (James A. IrChairman)

This report assesses the status of mechanical property dat i ••• m; ; and evaluation and recommends a cooperative national program to nr- •• • data needed by industry and Government.

51
The panel recommended that:

"There is a continuing need for the organizations concerned with

mechanical properties cooperatively

(a) To develop and improve the uniformity of test methods and data

reporting;

(b) To develop definitions of nomenclature and properties;

(c) To develop property data appraisal procedures;

(d) To disseminate data including those evaluated in the process of

developing test methods;

(e) To provide lists and disseminate information on test methods, data

reporting, measurement standards, definitions, nomenclature, and

appraisal procedures;

(f) To coordinate data efforts and assess data needs through organizing

active committees, symposia, conferences, workshops, and other

methods .

Thermophysical Properties for Synthetic Fuels - (A report prepared by the

Working Group on Thermophysical Properties of Synthetic and Related Fuels for

the DOE, J. Kestin), Chairman, 1982.

This report surveys the need for a data base of physico-chemical properties of substances required by the emerging synfuels industry.

In the conclusion, steps leading to the creation of a reasonable data

base are listed.

"The steps which it is necessary to take consist of

o the development of methods to sample and to characterize samples from

process streams

o the development of improved predictive correlation methods to cope with

the increased complexity

o the creation of a base of carefully performed measurements on pure

components and on prepared mixtures for the validation of correlations

o the expansion of existing experimental facilities in the country in

support of the program of measurements

o the creation of a mechanism or center for the coordination of activities

and to secure a continuous exchange of ideas and methods between industry

and academic and government laboratories and between experimentalists,

theoreticians and correlators .

52
Transactions of the Conference on Thermodynamics Research Requirements on Fossil Fuel Processes - Science Applications, Inc., 1979.

The objective of the conference was to consider classes of thermodynamic

research essential to the development of a program for the Fossil Fuel Extraction Division of DOE. Strong emphasis was placed on thermodynamic data

requirements

The following statement was part of the overview of the section on Thermodynamic Properties:

"In the following section, topics of the highest priority are described

to provide design engineers with data for sound process design. It is recognized that equations-of-state ranging from cubic equations of the van der

Waals type to corresponding states and group contribution descriptions would

be an effective way of using a minimum of laboratory data to describe a wide

variety of relevant process thermodynamic properties. Implicit in such equation of state development is the need for fundamental data in areas such as molecular dynamics. Also experimental measurements to support parameter

determination for equations of state are needed.

Equations of state must be developed to handle multicomponent, multiphase predictions. It would be desirable if these predictions can be made

using experimental measurements on binary systems."

Value of the Energy Data Base - King Research, Inc., 1982.

This report documents an assessment of the Energy Data Base (EDB) of

DOE's Technical Information Center. The EDB provides access to a broad range

of information in the world's energy literature, of which numerical data

forms one component. The study attempted to quantify the benefits of making

this information readily available to the energy R&D community. One paragraph in the Executive Summary states that:

"The latter figure, $3 billion savings in labor and equipment from the

EDB products and services, can be roughly translated into productivity. If

it is assumed that, with the EDB, research and development costs $5.8 billion

for a given level of output, without the EDB the same output would require an investment of $8.8 billion. This is an increase in productivity of about 52

percent. This says that to accomplish the same R&D output without TIC information services, the R&D budget would have had to have been $3 billion

higher ."

Development and Use of Numerical and Factual Data Bases - AGARD* Lecture

Series No. 130, North Atlantic Treaty Organization, Oct. 1983.

(^Advisory Group for Aerospace Research and Development)

An international group of speakers presented a two-day program of talk.-, on reliability, availability, accessibility, utilization, and man ag--m* -r numerical data bases. The written versions of these talks are contain- : in

this volume.

53
The Preface states:

"Numerical and factual data, as sources of information for all levels of

aerospace and defense R&D management and staff activity, are becoming increasingly important. These data are necessary to support research and engineering efforts in all fields. They are also becoming increasingly important

to support or assist in the decision-making process. Today, a number of

numerical data bases are available through national information centres and

others are available from academic or commercial information sources. Data

in many of these data bases can be retrieved and manipulated in display systems currently available. There is, however, a great need to improve the

quality, reliability, availability, accessibility, dissemination, utilization

and management of these data."

Workshop on Data Quality Indicators: Summary Report and Recommendations - sponsored by Chemical Manufacturers Association, 1982 (Carlos M. Bowman,

Chairman )

This workshop addressed the need for more reliable data and better

methods for indicating the level of reliability. The emphasis was on data

relevant to environmental quality and health effects. From the Executive

Summary:

"The proliferation of computerized data bases has increased the amount

of data and information available. Unfortunately, many of these data bases

do not provide the user with any indication of the quality of the data re- trievable from the system. Tracing the origins of a particular value is

often difficult, if not impossible. Association of appropriate quality indicators with the information in these data bases could provide a user with

sufficient information to judge the applicability of a particular datum value

for a specific use."

Current Trends in Atomic Spectroscopy - James J. Wynne, Physics Today,

November, 1983.

Current activities and trends in atomic spectroscopy are discussed in

the context of new experimental tools such as synchroton radiation and

lasers, and the needs for evaluated spectroscopic data are outlined for a va- riety of applications. In a major section on Compilations and Tabulations,

the author states that:

"Data banks containing the best values of the measurable quantities of a field are an indispensable addition to the primary literature. In atomic

spectroscopy, these data banks include refined and evaluated information on quantities such as line positions, line strengths and energy levels. The

entries either come from laboratory measurements or from various theoretical

or empirical calculations. Evaluated data are important to the scientific

community for a number of reasons, including the following:

The process of compilation often reveals fundamental inconsistencies or conflicts in the data

54
Applied spectroscopists require a rapid means for obtaining reference data

- The compilations are a pathway to the primary literature, which presents

the experimental and computation work

- Theorists depend on reliable data with which to develop models and compare

their predictions

The compilations indicate the state of our knowledge.

Report of the Subcommittee on Energy-Related Atomic and Molecular Science - Committee on Atomic and Molecular Science, National Research Council, 1976

(Benjamin Bederson, Chairman).

This report documents the significance of atomic and molecular science

to energy-oriented research, development, and technology.

In the Appendix on "Scientific Data: Evaluation and Dissemination," the

subcommittee concludes:

"One of the more complicated aspects of the application of atomic

physics or chemistry to research in the field of energy is the diversity and

the magnitude of the various programs. A partial listing of the energy re- search programs in which atomic or molecular data are needed would include

all the areas discussed in this report. Established data centers are in a position to supply most of the atomic needs of these various programs. The

chief need for an additional data center is probably for molecular data; a 'Data Center Steering Committee' could provide a valuable focus for establishing national data accumulation and evaluation policies in atomic and

molecular science and for serving as a clearinghouse for channeling data

requests by users."

Current Trends in Atomic Spectroscopy - A report prepared by the Committee on Line Spectra of the Elements - Atomic Spectroscopy, National Research Council, 1 984 (James J. Wynne, Chairman).

This report includes a review of existing atomic spectral data bases and

summarizes gaps in our knowledge of atomic parameters. In regard to com- puterized data bases, the report states:

"A major problem associated with modern data compilations is tha^ of

making the information readily accessible. Recourse to highly automated

procedures is inevitable and essential for speed as well as convenience...'''

necessary hardware is readily available and there are no technological r

f blocks for immediate implementation."

55

NBS-114A irev. 2-80

U.S. DEPT. OF COMM.

BIBLIOGRAPHIC DATA

SHEET (See instructions)

1. PUBLICATION OR

REPORT NO.

NBSIR 84-2907

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

June 1984

4. TITLE AND SUBTITLE

The Effect of Computers on the Generation and Use of Technical Data (Report of a Workshop)

5. AUTHOR(S)

David R.. Lide. Jr.. Editor

6. PERFORMING ORGANIZATION (If joint or other than N BS, see in struction s)

NATIONAL BUREAU OF STANDARDS

DEPARTMENT OF COMMERCE

WASHINGTON, D.C. 20234

7. Contract/Grant No.

8 . Type of Report & Period Covered

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

10. SUPPLEMENTARY NOTES

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

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

bibliography or literature survey, mention it here)

The National Bureau of Standards held a Workshop on the Effect of Computers on the Generation and Use of Technical Data on March 19-20, 1984. The Workshop

addressed changes in the generation, dissemination, and use patterns of

scientific and technical data which are occurring as a result of the widespread

introduction of computers,, The principal conclusions of the Workshop are summarized in this report. Synopses of the talks presented at the Workshop

and reports of the working panels which met to discuss specific topics are also

included.

12. KEY WORDS (Six to twelve entries; alphabetical order; capitalize only proper names; and separate key : , 5 CAD/CAM; chemical data; computers; computer graphics; data bases; engineering

data; physical data; on-line systems

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