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In Computer Applications to Chemical Engineering; Squires, R., el al.;
ACS Symposium Series; American Chemical Society: Washington, DC, 1980.
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In Computer Applications to Chemical Engineering; Squires, R., el al.;
ACS Symposium Series; American Chemical Society: Washington, DC, 1980.
Computer Applications to
Chemical Engineering
Process Design and Simulation
Robert G. Squires, EDITOR
Purdue University
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September 11-13, 1979.
ACS SYMPOSIUM SERIES 124
AMERICAN CHEMICAL SOCIETY
WASHINGTON, D. C. 1980
In Computer Applications to Chemical Engineering; Squires, R., el al.;
ACS Symposium Series; American Chemical Society: Washington, DC, 1980.
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1 Computer applications to chemical engineering process
bk- design and simulation.
21/ (ACS symposium series; 124 ISSN 0097-6156)
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0. Includes bibliographies and index.
oi: 1 I1.. SCqhueimresic, aRl porboecret ssG .c, o1n9t3ro5l-— Co.n gIIr.e sRseesk.l aitis, G. V.,
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0 | 1942- . III. American Chemical Society. Division
8 of Industrial and Engineering Chemistry. IV. Series.
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1 American Chemical Society. ACS symposium series;
0, 124.
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M ISBN 0-8412-0549-3 ACSMC8 124 1-511 1980
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American Chemical Society
All Rights Reserved. The appearance of the code at the bottom of the first page of each
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permission, to the holder, reader, or any other person or corporation, to manufacture, repro
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PRINTED IN THE UNITED STATES OF AMERICA
In Computer Applications to Chemical Engineering; Squires, R., el al.;
ACS Symposium Series; American Chemical Society: Washington, DC, 1980.
ACS Symposium Series
1 M. Joan Comstock, Series Editor
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Robert A. Hofstader Gunter Zweig
In Computer Applications to Chemical Engineering; Squires, R., el al.;
ACS Symposium Series; American Chemical Society: Washington, DC, 1980.
1 FOREWORD
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24.f The ACS SYMPOSIUM SERIES was founded in 1974 to provide
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bk- IN CHEMISTRY SERIES except that in order to save time the
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98 integrity of the symposia; however, verbatim reproductions of
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In Computer Applications to Chemical Engineering; Squires, R., el al.;
ACS Symposium Series; American Chemical Society: Washington, DC, 1980.
PREFACE
his volume contains selected papers from a five-session symposium
Α on "Computer Applications to Chemical Engineering Process Design
and Simulation" sponsored by the I&EC Division of ACS held in Wash
ington, D.C. in September of 1979. Although shorter symposia on special
topics in chemical engineering computation have been held under the
auspices of the AIChE, this was the first symposium devoted to the entire
field to be held in the United States. The European Federation of
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pr0 Chemical Engineers has held regular symposia on Computer Applications
4. in Chemical Engineering but the proceedings of these meetings have
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98 represents the only collection of works on computer applications to appear
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21/ computational topics which appeared in the middle sixties.
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0. The papers comprising this volume are subdivided into four cate
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oi: gories: reviews of four major areas of computation research, reviews of
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98 specific new advances in methodology, and papers demonstrating the
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e: The first of the broad computational area reviews discusses the
Dat general direction of research in steady-state process simulation and sum
on marizes the new ideas in computational architecture to have emerged
cati since 1975. This is followed with a review of the main thrusts in control
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applications. Next the significant developments in numerical methods
for minimizing nonlinear constrained and unconstrained functions are
traced. The new developments in recursive quadratic programming
methods for general nonlinear programs should be of particular interest
to chemical engineers since they appear to offer a significant advance
over the generalized reduced gradient techniques that have dominated
the field for some ten years. Finally, research in computer-aided
synthesis is appraised, and a summary is given of the significant results
in six problem areas: heat exchanger networks, separation systems with
and without heat integration, reaction paths, total flowsheets, and control
systems.
xi
In Computer Applications to Chemical Engineering; Squires, R., el al.;
ACS Symposium Series; American Chemical Society: Washington, DC, 1980.
These wide-ranging reviews are followed by analyses of progress in
several specialized problem categories: chemical and physical equilibrium
computations; vapor-liquid equilibrium computations including single
and multistage VLE separations, multiliquid phase systems, and VLE
systems with reaction and electrolytes; treatment of measurement errors
in process networks and computations of choking flows in gas pipe
networks.
Next follows a series of reports on important developments in
computational methods or program packages incorporating novel com
putational features.
Finally, the volume is capped with papers discussing computer
applications involving modeling, design, and control spanning a wide
range from microbial conversion to industrial reactor modeling to drug
1 therapy control.
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19 interested in this area. Both the papers and the symposium as a whole
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02 large number of conscientious referees for whose efforts we are indebted.
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0. Finally, the organization and smooth functioning of the symposium as
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oi: well as the successful assembly of this volume are in large part due to the
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9 and R. G. Rinker of the University of California-Santa Barbara, G. Blau
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0, of Dow Chemical USA, and J. Zemaitis of OLI Systems, Inc.
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ate: School of Chemical Engineering G. V. REKLAITIS
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In Computer Applications to Chemical Engineering; Squires, R., el al.;
ACS Symposium Series; American Chemical Society: Washington, DC, 1980.
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Steady State Chemical Process Simulation:
A State-of-the-Art Review
Ε. M. ROSEN
Monsanto Company, 800 North Lindbergh, St. Louis, MO 63166
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4. Perspective. The use of a mathematical model on
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80- imately two decades old. The field, which has been
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2 to emphasize various shadings and meanings has had a
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doi: 1 eesnsgeinnteiearlilny g ascni eanrcet fotromd aoy.f the 1950's to an accepted
0 | The field, which of necessity has always attempted
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19 to merge the areas of chemical engineering, physical
0, chemistry, thermodynamics and the various disciplines
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ate: the increasing pressure to make better use of energy,
D minimize operating costs and increase the productivity
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cati ical engineer himself.
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ticular field can probably best be viewed by understand
ing the motivation of the contributors. Academic work
is motivated by a desire to explain nature, a desire to
solve unsolved problems and, for pragmatic reasons, a
desire to attract funding. Academic work is usually
found in the literature.
Industrial work is motivated by profit, which in
turn leads to a desire to increase productivity and a
desire to increase robustness of solutions. Industrial
organizations judiciously choose among competing ideas
and programs. The implementations carried out to solve
their problems are not generally found in the literature.
0-8412-0549-3/80/47-124-003$08.50/0
© 1980 American Chemical Society
In Computer Applications to Chemical Engineering; Squires, R., el al.;
ACS Symposium Series; American Chemical Society: Washington, DC, 1980.
4 COMPUTER APPLICATIONS TO CHEMICAL ENGINEERING
Reviews, Books and Projects. The general field
was reviewed m 1975 by Motard, Shacham, and Rosen (1)
and in a comprehensive fashion in 1977 by Hlavacek (2^) .
A first book on the subject is scheduled to be re
leased in the latter half of 1979 (3).
An indepth evaluation of the field was afforded
by the ASPEN project at MIT sponsored by the U. S.
Department of Energy. The project was started June 1,
1976 and is entitled, "Computer-Aided Industrial
Process Modeling". Its quarterly and annual reports
are available from the National Technical Information
Service (£).
The User Interface. A wide variety of stand alone
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2 reported in a series of articles by Peterson, Chen and
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98 Some practical advice on the use of the computer Tn
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k- design is reported by Weismantel (])· A course in
1/b the use of several commercially available systems is
02 given in the AIChE Today Series (8). A report on the
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0. use of networks to share chemical engineering programs
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oi: among educators was recently issued (9).
80 | d for siThmeu lautsieo no fs oyns-telmisn e issy wsitdeemlsy tuos eedd.i t Htohwee vienpr,ut data
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1 interacting with the program during its execution
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at The continuing decline in costs of graphical
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blic feasible tool in flowsheeting presentations and anal
u ysis (10).
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General Direction of the Field. The character
istics of early flowsheeting systems and their limita
tions were defined by Evans and Seider in 1976 (11).
They also attempted to define the criteria for an ad
vanced computing system.
Several trends have been noted, however, in this
field over the last few years:
1. Use of flowsheeting systems has become widespread.
Many have been developed to meet the particular
needs of their environments (12, 13, 14) and often
serve as a repository of the company's or develop
er's expertise.
In Computer Applications to Chemical Engineering; Squires, R., el al.;
ACS Symposium Series; American Chemical Society: Washington, DC, 1980.
