AIChE Journal

Process Modeling, Simulation & Optimization

Part-A. Process Modeling, Simulation, and Optimization

Process modeling clearly plays a central role in Process Systems Engineering as it provides a framework based on mathematical modeling for predicting and optimizing the performance of chemical process systems.

We have organized the papers in Part-A. Process Modeling, Simulation, and Optimization in the following subsections:
- First Principles-Based Modeling and Simulation
- Empirical or Semi-Empirical Modeling
- Modeling Thermophysical Properties
- Numerical Methods for Steady State or Dynamic Simulation
- Optimization Algorithms and Applications
- Analysis of Process Behavior

Read More on Part A

First Principles-Based Modeling and Simulation

A computational model for predicting and correlating the behavior of fixed-bed reactors: I. Derivation of model for nonreactive systems
Volume 6, Issue 4, pages 656–663, December 1960
H. A. Deans, Leon Lapidus

Mathematical models of the monolith catalytic converter: Part I. Development of model and application of orthogonal collocation
Volume 22, Issue 2, pages 331–343, March 1976
Larry C. Young, Bruce A. Finlayson

Distributed pore-size model for sulfation of limestone
Volume 29, Issue 3, pages 388–395, May 1983
P. G. Christman, T. F. Edgar

Multicomponent separation calculations by linearization
Volume 17, Issue 1, pages 148–153, January 1971
Leonard M. Naphtali, Donald P. Sandholm

An analysis of the equilibrium stage separations problem—formulation and convergence
Volume 10, Issue 5, pages 698–707, September 1964
John R. Friday, Buford D. Smith

A multicomponent film model incorporating a general matrix method of solution to the Maxwell-Stefan equations
Volume 22, Issue 2, pages 383–389, March 1976
Rajamani Krishna, G. L. Standart

A nonequilibrium stage model of multicomponent separation processes. Part I: Model description and method of solution
Volume 31, Issue 3, pages 449–456, March 1985
R. Krishnamurthy, R. Taylor

A nonequilibrium stage model of multicomponent separation processes. Part II: Comparison with experiment
Volume 31, Issue 3, pages 456–465, March 1985
R. Krishnamurthy, R. Taylor

Heterogeneous azeotropic distillation: Experimental and simulation results
Volume 33, Issue 8, pages 1300–1314, August 1987
J. W. Kovach III, W. D. Seider

Mathematical modeling and numerical integration of multicomponent batch distillation equations
Volume 14, Issue 1, pages 190–199, January 1968
G. P. Distefano

Modeling crystal shapes of organic materials grown from solution
Volume 46, Issue 7, pages 1348–1367, July 2000
Daniel Winn, Michael F. Doherty

Empirical or Semi-Empirical Modeling

Model discrimination and parameter estimation in heterogeneous catalysis
Volume 21, Issue 6, pages 1041–1057, November 1975
G. F. Froment

Parameter estimation from multiresponse data
Volume 38, Issue 5, pages 641–650, May 1992
Warren E. Stewart, Mike Caracotsios, Jan P. Sørensen

Reduced-order steady-state and dynamic models for separation processes. Part I. Development of the model reduction procedure
Volume 29, Issue 2, pages 261–269, March 1983
Y. S. Cho, B. Joseph

Input-output linearization of general nonlinear processes
Volume 36, Issue 11, pages 1753–1757, November 1990
Michael A. Henson, Dale E. Seborg

Use of Hammerstein models in identification of nonlinear systems
Volume 37, Issue 2, pages 255–268, February 1991
Esref Eskinat, Stanley H. Johnson, William L. Luyben

Estimation of nonlinear systems using linear multiple models
Volume 43, Issue 5, pages 1204–1226, May 1997
A. Banerjee, Y. Arkun, B. Ogunnaike, R. Pearson

Equation-free: The computer-aided analysis of complex multiscale systems
Volume 50, Issue 7, pages 1346–1355, July 2004
Ioannis G. Kevrekidis, C. William Gear, Gerhard Hummer

A hybrid neural network-first principles approach to process modeling
Volume 38, Issue 10, pages 1499–1511, October 1992
Dimitris C. Psichogios, Lyle H. Ungar

Wave-net: a multiresolution, hierarchical neural network with localized learning
Volume 39, Issue 1, pages 57–81, January 1993
Bhavik R. Bakshi, George Stephanopoulos

Modeling chemical processes using prior knowledge and neural networks
Volume 40, Issue 8, pages 1328–1340, August 1994
Michael L. Thompson, Mark A. Kramer

Reducing data dimensionality through optimizing neural network inputs
Volume 41, Issue 6, pages 1471–1480, June 1995
Shufeng Tan, Michael L. Mayrovouniotis

Process modeling using stacked neural networks
Volume 42, Issue 9, pages 2529–2539, September 1996
Dasaratha V. Sridhar, Richard C. Seagrave, Eric B. Bartlett

Modeling Thermophysical Properties

A general correlation of vapor-liquid equilibria in hydrocarbon mixtures
Volume 7, Issue 4, pages 598–605, December 1961
K. C. Chao, J. D. Seader

Thermodynamic consistency using orthogonal collocation or computation of equilibrium vapor compositions at high pressures
Volume 21, Issue 1, pages 49–57, January 1975
Lars J. Christiansen, Aage Fredenslund

Evaluation of parameters for nonlinear thermodynamic models
Volume 24, Issue 1, pages 20–29, January 1978
T. F. Anderson, D. S. Abrams, E. A. Grens II

Local composition model for excess Gibbs energy of electrolyte systems. Part I: Single solvent, single completely dissociated electrolyte systems
Volume 28, Issue 4, pages 588–596, July 1982
Chau-Chyun Chen, H. I. Britt, J. F. Boston, L. B. Evans

A local composition model for the excess Gibbs energy of aqueous electrolyte systems
Volume 32, Issue 3, pages 444–454, March 1986
Chau-Chyun Chen, L. B. Evans

Thermodynamic representation of phase equilibria of mixed-solvent electrolyte systems
Volume 32, Issue 10, pages 1655–1664, October 1986
Bill Mock, L. B. Evans, Chau-Chyun Chen

New group contribution method for estimating properties of pure compounds
Volume 40, Issue 10, pages 1697–1710, October 1994
Leonidas Constantinou, Rafiqul Gani

Estimation of pure compound properties using group-interaction contributions
Volume 45, Issue 3, pages 615–621, March 1999
Jorge Marrero-Morejón, Eladio Pardillo-Fontdevila

Numerical Methods for Steady State or Dynamic Simulation

Structuring design computations
Volume 15, Issue 1, pages 94–100, January 1969
J. H. Christensen, D. F. Rudd

A new simulation method for equilibrium stage processes
Volume 16, Issue 2, pages 229–232, March 1970
John F. Tomich

Steady state chemical process simulation
Volume 21, Issue 3, pages 417–436, May 1975
R. L. Motard, M. Shacham, E. M. Rosen

An efficient general purpose method for the intergration of stiff ordinary differential equations
Volume 22, Issue 3, pages 594–597, May 1976
Michael L. Michelsen

Modeling of combined discrete/continuous processes
Volume 40, Issue 6, pages 966–979, June 1994
P. I. Barton, C. C. Pantelides

Computer generation of reaction schemes and rate equations for thermal cracking
Volume 34, Issue 1, pages 17–24, January 1988
L. P. Hillewaert, J. L. Dierickx, G. F. Froment

New discretization procedure for the breakage equation
Volume 41, Issue 5, pages 1204–1216, May 1995
Priscilla J. Hill, Ka M. Ng

Multiscale integration hybrid algorithms for homogeneous–heterogeneous reactors
Volume 43, Issue 11, pages 3031–3041, November 1997
D. G. Vlachos

Optimization Algorithms and Applications

Optimization by direct search and systematic reduction of the size of search region
Volume 19, Issue 4, pages 760–766, July 1973
Rein Luus, T. H. I. Jaakola

A new approach to optimization of chemical processes
Volume 26, Issue 1, pages 37–43, January 1980
T. J. Berna, M. H. Locke, A. W. Westerberg

A mixed-integer nonlinear programming algorithm for process systems synthesis
Volume 32, Issue 4, pages 592–606, April 1986
M. A. Duran, I. E. Grossmann

Process optimization via simulated annealing: Application to network design
Volume 35, Issue 5, pages 725–736, May 1989
W. B. Dolan, P. T. Cummings, M. D. LeVan

Global optimization of mixed-integer nonlinear problems
Volume 46, Issue 9, pages 1769–1797, September 2000
C. S. Adjiman, I. P. Androulakis, C. A. Floudas

On the optimization of differential-algebraic process systems
Volume 33, Issue 8, pages 1257–1270, August 1987
J. E. Cuthrell, L. T. Biegler

Large-scale DAE optimization using a simultaneous NLP formulation
Volume 44, Issue 5, pages 1038–1050, May 1998
A. Cervantes, L. T. Biegler

Computation of phase and chemical equilibrium: Part I. Local and constrained minima in Gibbs free energy
Volume 25, Issue 6, pages 991–999, November 1979
Rajeev Gautam, Warren D. Seider

Global optimization for the phase stability problem
Volume 41, Issue 7, pages 1798–1814, July 1995
Conor M. McDonald, Christodoulos A. Floudas

Model reduction for chemical kinetics: An optimization approach
Volume 45, Issue 4, pages 869–886, April 1999
Linda Petzold, Wenjie Zhu

Analysis and design of metabolic reaction networks via mixed-integer linear optimization
Volume 42, Issue 5, pages 1277–1292, May 1996
Vassily Hatzimanikatis, Christodoulos A. Floudas, James E. Bailey

Efficient sampling technique for optimization under uncertainty
Volume 43, Issue 2, pages 440–447, February 1997
Urmila M. Diwekar, Jayant R. Kalagnanam

Analysis of Process Behavior

On the stability of a detailed packed-bed reactor
Volume 11, Issue 1, pages 85–95, January 1965
M. L. McGuire, Leon Lapidus

Computational studies of transients in packed tubular chemical reactors
Volume 12, Issue 3, pages 514–522, May 1966
J. E. Crider, A. S. Foss

Qualitative simulation of chemical process systems: Steady-state analysis
Volume 34, Issue 9, pages 1441–1454, September 1988
Olayiwola O. Oyeleye, Mark A. Kramer

Stochastic analysis of a three-phase fluidized bed: Fractal approach
Volume 36, Issue 10, pages 1529–1535, October 1990
L. T. Fan, D. Neogi, M. Yashima, R. Nassar

Multiple steady states in ideal two-product distillation
Volume 37, Issue 4, pages 499–511, April 1991
Elling W. Jacobsen, Sigurd Skogestad

The curious behavior of homogeneous azeotropic distillation—implications for entrainer selection
Volume 38, Issue 9, pages 1309–1328, September 1992
L. Laroche, N. Bekiaris, H. W. Andersen, M. Morari