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Modeling and Simulation in Polymer Reaction Engineering


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Table of Contents

Preface INTRODUCTION Special Features of Polymers Structures in Polymers and their Influence on Processing and Application Properties Some Analytical Methods for Model Validation Description of Polymer Properties POLYMER REACTIONS Module Concept Rate Coefficients in Polymerization Reactions Building Macromolecules Only Chain Forming Reactions Take Place, Step Growth Polymerization Chain Growth Polymerization - Initiation Required Copolymerization Non-Linear Polymerization List of Modules REACTORS FOR POLYMERIZATION PROCESSES Introduction Well-Mixed (Ideal) Batch Reactor (BR) Semi-Batch Reactor (Semi-BR) The Continuous Stirred Tank Reactor (CSTR) Tubular Reactors Non-Ideal Reactor Models with Partial Backmixing PHASES AND PHASE TRANSITIONS Treatment of Volumes and Concentrations Phase Transfer Modules Multi-Phase Polymerization Systems NUMERICAL METHODS Introduction Ordinary Differential Equations Countable Systems of Ordinary Differential Equations - CODEs Estimating the Numerical Error Monte-Carlo Methods The Modeling Cycle: Dealing with Different Errors PARAMETER ESTIMATION Introduction: Forward and Inverse Problems General Theory Correlated Parameters Example: Parameter Dependencies and Conditions STYRENE BUTADIENE COPOLYMERS Model Description Components of the Model Reaction Modules Exemplary Simulations Exemplification of the Modeling Cycle for the Styrene-Butadiene Example APPENDIX: Nomenclature

About the Author

Klaus-Dieter Hungenberg has been Vice President Polymer Reaction Engineering at BASF SE until his retirement in 2013. In 2012 he received an Honorary Professorship at the University of Paderborn. He is (co-)author of more than 100 scientific articles and patents.

Michael Wulkow founded the company Computing in Technology (CiT) in 1992 and since then has been involved in projects, research and numerous publications on the modeling and numerical treatment of processes in technical chemistry, biology, particle technology and pharmacokinetics.

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