Understanding Modeling and Simulation of Polymerization Reactions

Model and simulate chemical reactions that create plastics and polymers

Understanding Modeling and Simulation of Polymerization Reactions fills a critical gap in existing literature by teaching the science behind polymer design using advanced mathematical and computational methods and providing tools to predict and control how polymers are formed. The book covers both traditional and cutting-edge polymerization methods and uses four powerful modeling techniques: z-transform, method of moments, Markov chains, and Monte Carlo simulations.

The book emphasizes hands-on, equation-driven approaches that help readers understand the underlying chemistry and physics and relate reaction conditions to specific polymer properties. Real-world examples and practice problems are included to reinforce learning, with an online solutions manual available for adopting professors.

Written by an experienced teaching professor, Understanding Modeling and Simulation of Polymerization Reactions discusses:

• Mechanisms of chain formation from monomers including addition, step-growth, and their combinations
• Theoretical models for predicting composition of propagating species for several types of polymerization reactions including conventional radical, reversible deactivation radical, anionic, and cationic polymerization
• Stochastic models of chain distribution, based on the Markovian process, for addition and step-growth polymerization
• Theoretical models to relate viscosity of the reaction medium to monomer conversion, chain diffusivity, and polymer molecular weight
• Copolymer sequences, monomer sequence distributions, and copolymer randomness

Understanding Modeling and Simulation of Polymerization Reactions is an ideal high-level academic textbook for advanced undergraduate and graduate courses on polymer engineering, polymer science, and polymer materials. With its broad scope, the book is also valuable for practicing professionals in the polymer and materials industries.