Optimization of

Chemical Processes
Cheng-Liang Chen
PSE
LABORATORY
Department of Chemical Engineering
National TAIWAN University
Chen CL 1
Optimization of Chemical Processes (cont.)
The chemical industry has undergone signicant changes during
the past 25 years due to the
increased cost of energy,
increasingly stringent environmental regulations, and
global competition in product pricing and quality
One of the most important engineering tools for addressing these
issues is optimization
Modications in plant design and operating procedures have
been implemented to reduce costs and meet constraints, with
an emphasis on improving eciency and increasing protability
Optimal operating conditions can be implemented via increased
automation at the process, plant, and company levels
Chen CL 2
Optimization of Chemical Processes (cont.)
As the power of computers has increased, the size and complexity
of problems that can be solved by optimization techniques have
correspondingly expanded.
To apply optimization eectively in the chemical industries, both
the theory and practice of optimization must be understood.
We will introduce the necessary tools for problem solving.
We will focus on those techniques and discuss software that
oers the most potential for success and gives reliable results.
Chen CL 3
References
Arora, J.S., Introduction to Optimum Design, McGraw Hill, New York (1989)
Floudas, C., Nonlinear and Mixed-Integer Optimization, Oxford University
Press (1995)
Floudas, C., Deterministic Global Optimization, Kluwer Academic Publishers
(1999)
Edgar, T.F., D.M. Himmelblau, and L.S. Lasdon, Optimization of Chemical
Processes, 2nd Edition, McGraw-Hill, Boston (2000)
Morari, M. and I.E. Grossmann, Process Design Case Studies (6): Chemical
Engineering Models with GAMS , CACHE (1991)
Biegler, L.T., E.I. Grossmann, and A.W. Westerberg, Systematic Methods of
Chemical Process Design, Prentice Hall, New Jersey (1997)
Smith, R., Chemical Process Design and Integration, 2nd Ed., Wiley, England
(2005)
Rao, S.S., Engineering Optimization, John Wiley, New York (1984).
Reklaitis, G.V., A. Ravindran, and K,M, Ragsdell, Engineering Optimization,
John Wiley, New York (1983)
Vanderplaats, G.N., Numerical Optimization Techniques for Engineering
Design with Applications, McGraw-Hill, Boston (1984)
Chen CL 4
Contents of Arora (cont.)
Introduction to Optimum Design
Conventional versus Optimum Design Processes
Role of Computers in Optimum Design
Basic Terminology and Notations
Optimum Design Problem Formulation
Design Variables, Cost Function, and Design Constraints
Examples of Optimum Design Problem Formulation
Optimum Design Concepts
Fundamental Concepts
Unconstrained Optimum Design Problems
Constrained Optimum Design Problems
Global Optimality
Post-optimality Analysis
Chen CL 5
Contents of Arora (cont.)
Linear Programming
Denition of Standard LP Problems
Basic Concepts Related to LP Problems
The Simplex Method
Initial Basic Feasible Solution Articial Variables
Post-optimality Analysis
Numerical Methods for Unconstrained Optimization
General Concepts Related to Numerical Algorithms
One-dimensional Minimization
Steepest Descent Method
Conjugate Gradient Method
Newtons Method
Quasi-Newton Methods
Chen CL 6
Contents of Arora (cont.)
Numerical Methods for Constrained Optimization
Basic Concepts and Ideas
Sequential Unconstrained Optimization Algorithm
Linearization of Constrained Problem
Sequential Linear Programming Algorithms
Quadratic Programming Subproblem
Constrained Steepest Descent Method
Constrained Quasi-Newton Methods
Interactive Design Optimization
Practical Design Optimization
Chen CL 7
Contents of Floudas (cont.)
Introduction
Mathematical and Optimization Models
Structure of Nonlinear and Mixed-Integer Optimization Models
Illustrative Applications
Part 1: Fundamentals of Convex Analysis and Nonlinear
Optimization
Convex Analysis
Convex Sets
Convex and Concave Functions
Fundamentals of Nonlinear Optimization
Unconstrained Nonlinear Optimization
Constrained Nonlinear Optimization
Duality Theory
Primal Problem
Dual Problem
Chen CL 8
Contents of Floudas (cont.)
Part 2: Fundamentals of Mixed-Integer Optimization
Mixed-Integer Linear Optimization
Motivation and Formulation
Branch and Bound Method
Mixed-Integer Nonlinear Optimization
Motivation and Formulation
Generalized Benders Decomposition (GBD)
Outer Approximations (OA)
Outer Approximations with Equality Relaxation (OA/ER)
Outer Approximations with Equality Relaxation and Augmented Penalty
(OA/ER/AP)
Generalized Outer Approximations (GOA)
Generalized Cross Decomposition (GCD)
Chen CL 9
Contents of Floudas (cont.)
Part 3: Applications in Process Synthesis
Process Synthesis
Diculties/Challenges in Process Synthesis
Optimization Approach in Process Synthesis
Heat Exchanger Network Synthesis
Distillation-based Separation Systems Synthesis
Synthesis of Reactor Networks and Reactor-Separator-
Recycle Systems
Chen CL 10
Contents of Floudas Global Optimization
Introduction; Basic concepts of Global Optimization
The BB Box Constrained Twice-di. NLPs: Theory
The BB Constrained Twice-di. NLPs: Theory
Computational Studies of The BB Approach
Introduction to Nonlinear and Mixed-integer Optimization
The SMIN-BB Approach: Theory and Computations
The GMIN-BB Approach: Theory and Computations
Chen CL 11
Contents of Edgar (cont.)
I Problem Formulation
The Nature and Organization of Optimization Problems
Developing Models for Optimization
Formulation of the Objective Function
II Optimization Theory and Methods
Basic Concepts of Optimization
Optimization of Unconstrained Functions: One-Dimensional
Search
Unconstrained Multi-variable Optimization
Linear Programming and Applications
Nonlinear Programming with Constraints
Mixed-Integer Programming
Global Optimization for Problems with Continuous and
Discrete Variables
Chen CL 12
Contents of Edgar (cont.)
III Applications of Optimization
Hear Transfer and Energy Conservation
Separation Processes
Fluid Flow Systems
Chemical Reactor Design and Operation
Optimization in Large-Scale Plant Design and Operations
Integrated Planning, Scheduling, and Control in the Process
Industries
Chen CL 13
Contents of Biegler (cont.)
Introduction to Process Design
I Preliminary Analysis and Evaluation of Processes
Overview of Flowsheet Synthesis
Mass and Energy Balances
Equipment Sizing and Costing
Economic Evaluation
Dsign and Scheduling of Batch Processes
II Analysis with Rigorous Process Models
Unit Equation Models
General Concepts of Simulation for Process Design
Process Flowsheet Optimization
Chen CL 14
Contents of Biegler (cont.)
III Basic Concepts in Process Synthesis
Heat and Power Integration
Ideal Distillation Systems
Heat Integrated Distillation Processes
Geometric Techniques for Synthesis of Reactor Networks
Separating Azeotropic Mixtures
Chen CL 15
Contents of Biegler (cont.)
IV Optimization Approaches to Process Synthesis
Basic Concepts for Algorithmic Methods
Synthesis of Heat Exchange Networks
Synthesis of Distillation Sequences
Simultaneous Optimization and Heat Integration
Optimization Techniques for Reactor Network Syntheses
Structural Optimization of Process Flowsheets
Process Flexibility
Optimal Design and Scheduling for Multiproduct Batch
Plants
Chen CL 16
Contents of Smith (cont.)
The Nature of Chemical Process Design and Integration
Process Economics
Optimization
Thermodynamic Properties and Phase Equilibrium
Choice of Reactor I Reactor Performance
Choice of Reactor II Reactor Conditions
Choice of Reactor III Reactor conguration
Choice of Separator for Heterogeneous Mixtures
Choice of Separator for Homogeneous Fluid Mixtures I Distillation
Choice of Separator for Homogeneous Fluid Mixtures II Other Methods
Distillation Sequencing
Distillation Sequencing for Azeotropic Distillation
Reaction, Separation and Recycle Systems for Continuous Processes
Reaction, Separation and Recycle Systems for Batch Processes
Chen CL 17
Contents of Smith (cont.)
Heat Exchanger Networks I Heat Transfer Equipment
Heat Exchanger Networks II Energy Targets
Heat Exchanger Networks III Capital and Total Cost Targets
Heat Exchanger Networks IV Network Design
Heat Exchanger Networks V Stream Data
Heat Integration of Reactors
Heat Integration of Distillation Columns
Heat Integration of Evaporators and Dryers
Steam Systems and Cogeneration
Cooling and Refrigeration
Environmental Design for Atmospheric Emissions
Water System Design
Inherent Safety
Clean Process Technology
Overall Strategy for Chemical Process Design and Integration
Chen CL 18
Case Studies Using GAMS (cont.)
Renery Scheduling
Production Planning in Multi-purpose Batch Plants
LP Model for Minimizing Utility Cost in A Heat Exchanger Network
Logical Inference for Reaction Path Synthesis
Design of A Chemical Complex
Multi-product Batch Plant Scheduling
Multi-period MILP Model for Planning of Chemical Complexes
Power Generation via Fuel Oil
Alkylation Process Optimization
Chemical Equilibrium
Multi-Component Phase Equilibrium
Global Optimum Search in Heat Exchanger Network Congurations
Chen CL 19
Case Studies Using GAMS (cont.)
Optimal Selection of Processes
Optimal Design of Multi-product Batch Plants
Simultaneous Optimization Model for Heat Exchanger Network Synthesis
Heat Integrated Distillation Sequences
Non-sharp Distillation Synthesis
Optimum Feed Plate Location
Minimum Time to Cover A Fixed Distance
Catalyst Mixing for Packed Bed Reactor
Parameter Estimation for A Simple Batch Reactor System
Chen CL 20
Course Outlines
Arora Floudas/Biegler Edgar MATLAB GAMS
Int to Optimum Design Problems
Problem Formulation Math and Opt Models Models
Optimum Design
Concepts
Convex Analysis;
Fundamentals of Nonlinear Opt;
Duality Theory
Linear Programming ** * ***
MILP; Logical Constraints * ****
Num. Unconst. Opt. * ** *
Num. Const. Opt. * ** **
MINLP; Process Synthesis * ***
Global Optimization
Some Special Topics: Smith
Synthesis of Heat/Mass Exchanger Networks (include Pinch Analysis)
Synthesis of Water Networks, Cooling Water Networks
Batch Scheduling; Supply Chain Management; . . .
Chen CL 21
Credits
5 8 Homeworks (40%)
Mid-term Examination (25%)
Final Examination (25%)
Oral Presentation of Assigned Materials (10%)