Computer Applications in Applied Polymer Science II. Automation, Modeling, and Simulation

568 Pages·1989·9.095 MB·English

by  Theodore Provder (Eds.)

Compute
in Applied Polymer Science II
In Computer Applications in Applied Polymer Science II; Provder, T.;
ACS Symposium Series; American Chemical Society: Washington, DC, 1989.
In Computer Applications in Applied Polymer Science II; Provder, T.;
ACS Symposium Series; American Chemical Society: Washington, DC, 1989.
ACS SYMPOSIUM SERIES 404
Computer Applications
in Applied Polymer Science II
Automation, Modeling, and Simulation
Theodore Provder, EDITOR
The
part of the ICI Paints World Group
Developed from a symposium sponsored
by the Division of Polymeric Materials: Science and Engineering
of the American Chemical Society
at the Third Chemical Congress of North America
(195th National Meeting of the American Chemical Society),
Toronto, Ontario, Canada,
June 5-11, 1988
American Chemical Society, Washington, DC 1989
In Computer Applications in Applied Polymer Science II; Provder, T.;
ACS Symposium Series; American Chemical Society: Washington, DC, 1989.
Library of Congress Catatoging-in-Publication Data
Computer applications in applied polymer science II: automation,
modeling, and simulation / Theodore Provder, editor.
p. cm.—(ACS Symposium Series, ISSN 0097-6156; 404).
"Developed from a symposium sponsored by the
Division or Polymeric Materials: Science and Engineering
of the American Chemical Society at the Third Chemical
Congress of North America (195t
American Chemical Society),
June 5-11, 1988."
Includes bibliographical references.
ISBN 0-8412-1662-2
1. Plastics—Data processing—Congresses.
2. Coatings—Data processing—Congresses.
I. Provder, Theodore, 1939- . II. American
Chemical Society. Division of Polymeric Materials: Science
and Engineering. III. Chemical Congress of North
America (3rd: 1988: Toronto, Ont.) IV. American
Chemical Society. Meeting (195th: 1988: Toronto, Ont.)
V. Series.
TP1122.C652 1989
668.9'028'5—dc20
Copyright © 1989
American Chemical Society
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PRINTED IN THE UNITED STATES OF AMERICA
In Computer Applications in Applied Polymer Science II; Provder, T.;
ACS Symposium Series; American Chemical Society: Washington, DC, 1989.
ACS Symposium Series
M. Joan Comstock, Series Editor
1989 ACS Books Advisory Board
Paul S. Anderson Mary A. Kaiser
Merck Sharp & Dohme Research E. I. du Pont de Nemours and
Laboratories Company
Alexis T. Bell Michael R Ladisch
University of California—Berkele
John L. Massingill
Harvey W. Blanch
Dow Chemical Company
University of California—Berkeley
Daniel M. Quinn
Malcolm H. Chisholm
University of Iowa
Indiana University
James C. Randall
Alan Elzerman Exxon Chemical Company
Clemson University
Elsa Reichmanis
John W. Finley AT&T Bell Laboratories
Nabisco Brands, Inc.
C. M. Roland
U.S. Naval Research Laboratory
Natalie Foster
Lehigh University
Stephen A. Szabo
Conoco Inc.
Marye Anne Fox
The University of Texas—Austin Wendy A. Warr
Imperial Chemical Industries
G. Wayne Ivie
US. Department of Agriculture, Robert A. Weiss
Agricultural Research Service University of Connecticut
In Computer Applications in Applied Polymer Science II; Provder, T.;
ACS Symposium Series; American Chemical Society: Washington, DC, 1989.
Foreword
The ACS SYMPOSIUM SERIES was founded in 1974 to provide a
medium for publishing symposia quickly in book form. The
format of the Series parallels that of the continuing ADVANCES
IN CHEMISTRY SERIES except that, in order to save time, the
papers are not typeset but are reproduced as they are submitted
by the authors in camera-ready form. Papers are reviewed under
the supervision of the Editors with the assistance of the Series
Advisory Board and are selected to maintain the integrity of the
symposia; however
lished papers are no
research are acceptable, because symposia may embrace both
types of presentation.
In Computer Applications in Applied Polymer Science II; Provder, T.;
ACS Symposium Series; American Chemical Society: Washington, DC, 1989.
Preface
GROWTH IN COMPUTER POWER AND CAPABILITY has continued
unabated over the past five years, along with a wider dissemination of
these capabilities to research and development (R&D) workers (e.g.,
scientists, technologists, and managers) in the field of applied polymer
science.
Concurrent with this
forces that have also influenced the R&D work place. These driving
forces include
• increasing globalization of the chemical industry;
• increasingly aggressive worldwide competition;
• shorter cycles from product development to market introduction;
• greater emphasis on customer needs;
• increasing global concerns for safety, health, and the environment;
• improved economics from product and process development to
customer end-use; and
• emphasis on quality.
The combined effect of the emerging business and societal driving
forces and the growth of computer power and capability is the
absorption and proliferation of computer technology into all facets of
the R&D work place. This confluence is reflected in the field of applied
polymer science by the growth and proliferation of laboratory
information generation, management, and analysis tools, and the wider
availability and use of cost-effective, sophisticated modeling tools. In this
volume, several chapters deal with automation, modeling, simulation,
optimization, and control.
The concept of task automation for the R&D worker, discussed in
Chapter 1 of Computer Applications in the Polymer Laboratory, ACS
Symposium Series No. 313, is well on the way to being realized through
the proliferation of powerful, low-cost universal work stations coupled to
xiii
In Computer Applications in Applied Polymer Science II; Provder, T.;
ACS Symposium Series; American Chemical Society: Washington, DC, 1989.
networks that facilitate the transfer of information and communications
between the technical and business functions.
Looking forward to the year 2000,1 expect that advances in computer
technology will embody and accelerate some of the following trends that
will affect R&D in applied polymer science:
• more computer power at less cost (e.g., transputers and parallel
processors for PCs);
• increasing availability of low-cost, user-friendly simulation and
modeling packages (such as those for finite element analysis,
equation-solving expert systems, and specific polymerization
processes);
• growth of expert system applications through improved, lower cost,
easier to use softwar
and learning);
• robotics applications that will expand to sophisticated and difficult
parallel tasks with a decreased cost of entry;
• growth of highly user-friendly, technically sophisticated, self-
optimizing automated instruments based on expert systems; and
• molecular modeling for designer polymers with a profile of specific
chemical and physical properties.
By the year 2000, advances in computer technology coupled with
business and societal driving forces will indeed have a significant impact
on applied polymer science R&D. The focus will have shifted from
implementation of new computer technology to extensive application in
product R&D and problem solving.
Acknowledgment
I thank the authors for their effective oral and written presentations
and the reviewers for their efforts in providing critiques and constructive
comments.
THEODORE PROVDER
The Glidden Company,
part of the ICI Paints World Group
Strongsville, OH 44136
June 21, 1989
xiv
In Computer Applications in Applied Polymer Science II; Provder, T.;
ACS Symposium Series; American Chemical Society: Washington, DC, 1989.
Chapter 1
Computer Applications in Applied Polymer
Science
Where It Is and Where It's Going
Mark E. Koehler
The Glidden Company Research Center, part of the ICI Paints World
Group, 16651 Sprague Road, Strongsville, OH 44136
The computer ha
lives. Compute
science now are focussing on modelling, simulation,
robotics, and expert systems rather than on the
traditional subject of laboratory instrument
automation and data reduction. The availability of
inexpensive computing power and of package software
for many applications has allowed the scientist to
develop sophisticated applications in many areas
without the need for extensive program development.
The increasing availability of more powerful
computers at a lower cost, and of easy-to-use and
inexpensive technical software packages is expected
to accelerate these trends.
Computers have become an accepted part of our daily lives both at
home and in the work-place. This has been made more bearable by
the fact that they have become unobtrusive. One now uses many
computerized appliances or laboratory instruments without a
conscious awareness of dealing with a computer. The mystique and
ritual surrounding computers has dissipated and if frequent
reference to the user's manual is necessary, it is an indication
that one should probably look for a better system. The computer
has become a tool and a good tool is expected to perform useful
functions in an uncomplicated manner. We are no longer awed by
the computer and the wonders it can perform, we have simply come
to expect these "wonders".
Laboratory applications of the computer, as evidenced by this
symposium, are concentrating more on the result, and less on the
hardware required to accomplish that result. A few years ago, a
symposium of this type would have concentrated on the automated
collection and analysis of data from laboratory instrumentation.
Each paper would read like a chapter from "Tom Swift and His
Electric Lab Whiz" and would dwell on the details of circuit
diagrams and program flow charts. These papers were presented by
0097-6156/89/0404-0001$06.00A)
c 1989 American Chemical Society
In Computer Applications in Applied Polymer Science II; Provder, T.;
ACS Symposium Series; American Chemical Society: Washington, DC, 1989.
2 COMPUTER APPLICATIONS IN APPLIED POLYMER SCIENCE II
those who could claim to be a combination of computer expert and
chemist.
Both the players and the game have changed. Many
sophisticated applications are being developed by those less
sophisticated in the area of computers. One does not need to be a
electrical engineer to watch television, so why should one need to
be a computer specialist to use a computer. This is a boon to the
scientist who is an expert in his own field of endeavor and now
finds the computer available to him to practice his specialty
without the need to be a computer expert. We can now focus on the
application, not on the tool.
The User Interface. In order to be effective, any consideration
of automation to the laboratory environment must address the total
task and not just the individual pieces (1). If the task includes
data collection and analysis, data management and reporting, and
communications, then th
the technical computin
communication facilities all from a single workstation and in a
consistent format. The design of that workstation might include
the use of pull-down menus and a mouse, voice entry of data, and a
graphics display in order to lessen the dependence on keyboard
entry and to improve efficiency. The ideal of complete computer
integration has not yet been reached but a great deal of progress
has been made. The integration process and the development of a
consistent user interface would be aided by the establishment of
and adherence to standards.
Traditional Applications
Instrument Automation. The focus of laboratory instrument
automation also is now on the result rather than on the
implementation. Several general purpose personal computer based
commercial data collection and analysis hardware and software
products are available which enable even the novice to
successfully interface instruments and to analyze the data (2,3).
For the more common applications such as chromatography, a number
of sophisticated packages are available at a reasonable cost (4).
Better packages now offer facilities to manage, retrieve and
report data, either internally, or through hooks to data base,
spreadsheet, and integrated programs. Other packages offer hooks
to LIMS systems to allow integrated data management and reporting
throughout the laboratory or throughout the company (5,6,7).
Laboratory Data Analysis. The use of the computer to analyze,
report and plot laboratory data used to require at least a
minimal custom program. Many scientists were forced to learn to
program in a language such as BASIC or FORTRAN to develop their
personal library of programs in order to perform mathematical
transformations, fit curves, or do statistical analysis of their
data. Most of the data manipulation and analysis of this nature
now can be done with one of several integrated software packages
available for personal computers or minicomputers (8,9,10). These
packages allow management of the data in a table. Mathematical
In Computer Applications in Applied Polymer Science II; Provder, T.;
ACS Symposium Series; American Chemical Society: Washington, DC, 1989.