Modeling and Simulation in Polymer Reaction Engineering 1st Edition by Klaus Dieter Hungenberg, Michael Wulkow ISBN 3527685758 9783527685769

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ISBN 10: 3527685758 
ISBN 13: 9783527685769
Author: Klaus Dieter Hungenberg, Michael Wulkow

Introducing a unique, modular approach to modeling polymerization reactions, this useful book will enable practitioners – chemists and engineers alike – to set up and structure their own models for simulation software like Predici®, C++, MatLab® or others. The generic modules are exemplified for concrete situations for various reactor types and reaction mechanisms and allow readers to quickly find their own point of interest – a highly useful information source for polymer engineers and researchers in industry and academia.

Modeling and Simulation in Polymer Reaction Engineering 1st Table of contents:

1. Introduction
1.1 Special Features of Polymers
1.2 Structures in Polymers and Their Influence on Processing and Application Properties
1.2.1 Chain Length, Molecular Mass, Moments, and Mean Values
1.2.2 Rheological Properties
1.2.3 Constitutional Isomers
1.2.4 Architectural Isomers
1.2.5 Copolymers
1.3 Some Analytical Methods for Model Validation
1.4 Description of Polymer Properties
1.4.1 Chemical Master Equations
1.4.2 Approaches to Polymer Properties
1.4.3 Stochastic and Deterministic Simulation

2. Polymer Reactions
2.1 Module Concept
2.2 Step-Growth Polymerization
2.4.3 Introducing Monofunctional Molecules to Control Degree of Polymerization
2.4.4 Addition of a Second Bifunctional Monomer, Two Functional Groups on Two Different Molecular Species
2.4.5 Reversible Reactions
2.3 Chain-Growth Polymerization – Initiation Required
2.5.1 Living Polymerization – Only Initiation and Propagation (Chain Growth) Take Place
2.5.1.1 Moment Equations
2.5.2 Living Polymerization Together with Chain Depropagation
2.5.3 Initiation and Chain Growth with Transfer Reactions
2.5.4 Initiation and Chain Growth with Deactivation
2.5.5 Initiation and Chain Growth with Chain Termination
2.5.5.1 Termination by Disproportionation
2.5.5.2 Termination by Combination
2.5.5.3 Transfer to Monomer or Transfer Agent
2.5.5.4 Transfer to Polymer
2.5.5.5 Propagation with Change of Characteristics
2.5.5.6 β-Scission
2.6 Copolymerization
2.6.1 Conventional Description of Copolymer Composition
2.6.2 Characteristic Values for the Characterization of Copolymers
2.6.3 Modules for the Description of Copolymerization
2.6.4 Extended Description of a Copolymer
2.6.5 Distributed Counters
2.7 Nonlinear Polymerization
2.7.1 Branching; Graft Polymers via Copolymerization (Grafting through)
2.7.2 Cross-Linking via Copolymerization
2.7.3 Nonlinear Structures by Polymerization from an Existing Chain, Grafting from
2.7.4 Cross-Linking of Preformed Linear Macromolecules by Low-Molecular-Mass Compounds
2.7.5 Nonlinear Step Growth
2.7.6 Higher Dimensional Models
2.8 List of Modules
2.8.1 Elemental Kinetic
2.8.2 Combination (P, Q, T, A)
2.8.3 Statistical Degradation (P, Q, T, A, B)
2.8.4 Change of Characteristics (P, Q, A, B)
2.8.5 Intermolecular Transfer (P, Q, T, R, A)
2.8.6 Cross Transfer (P, Q, T, R, A)
2.8.7 Initiation (P, A, B, C, m)
2.8.8 Propagation (P, Q, M, A, m)
2.8.9 Depropagation (P, Q, M, A, B, m)
2.8.10 Transfer (P, Q, T, M)
2.8.11 Disproportionation (P, Q, R, T, A)
2.8.12 Transfer to Polymer (P, Q, T, R, A)
2.8.13 Scission (P, Q, T, A, B)
2.8.14 Cross-Linking (P, Q, T, A)
2.8.15 Flow (A1, A2)
2.8.16 Phase Transfer (A1, A2)
2.8.17 Example System

3. Reactors for Polymerization Processes
3.1 Introduction
3.2 Well-Mixed (Ideal) Batch Reactor (BR)
3.2.1 Aspects of the Overall Mass Balance
3.2.2 Heat Balance in a Batch Reactor
3.2.3 Polymer Properties in Batch Reactors
3.3 Semi-Batch Reactor (Semi-BR)
3.4 The Continuous Stirred Tank Reactor (CSTR)
3.4.1 Homogeneous Continuous Stirred Tank Reactor (HCSTR)
3.4.2 Cascade of HCSTR
3.4.3 Segregated Continuous Stirred Tank Reactor (SCSTR)
3.5 Tubular Reactors
3.5.1 Plug Flow Reactor (PFR)
3.5.2 Laminar Tubular Reactor
3.6 Nonideal Reactor Models with Partial Backmixing
3.7 Comparison of Reactors

4. Phase Transitions and Heterogeneous Polymerization
(Details for this section are less explicit in public summaries, but it would cover topics like polymerization in different phases, e.g., emulsion, suspension, precipitation, gas phase, etc., and the modeling challenges associated with them.)

5. Numerical Methods
5.1 Introduction
5.2 Ordinary Differential Equations
5.2.1 Consistency and Convergence
5.2.2 Stability
5.2.3 Error Control
5.2.4 A Practical Guide to ODE Solvers
5.2.4.1 List of Explicit Methods and Solvers for Non-Stiff ODEs
5.3 (Other numerical methods, e.g., for Partial Differential Equations, Monte Carlo methods)
5.3.4 Approximation Schemes
5.4 Estimating the Numerical Error
5.5 Monte Carlo Methods
5.6 The Modeling Cycle: Dealing with Different Errors

6. Parameter Estimation
6.1 Introduction: Forward and Inverse Problems
6.2 General Theory
6.2.1 Introduction
6.2.2 The Minimization Problem

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Tags: Klaus Dieter Hungenberg, Michael Wulkow, Simulation