Monte Carlo Methods in Polymer Reaction Engineering – Fundamentals, Applications and Case Studies

Jo?o Soares is a Professor in the Department of Chemical and Materials Engineering at the University of Alberta and has published more than 180 articles in referred journals, written 12 book chapters, and is an author of the book Polyolefin Reaction Engineering published by Wiley-VCH in 2012. He has offered 27 public and 22 in-house industrial short courses all over the world in his areas of expertise. He is the Editor-in-Chief for the Canadian Journal of Chemical Engineering. He is also a member of the Executive Advisory Board of Wiley-VCH Macromolecular journals and responsible for the coordination of Macromolecular Reaction Engineering. Professor Soares is a Fellow of the Chemical Institute of Canada, and a Professional Engineer in the Provinces of Ontario and Alberta. He is the recipient of various scientific awards and consults for several polyolefin-manufacturing companies in Canada, USA, Europe, Asia, and the Middle East. Amanda Brand?o is a PhD student at the Universidade Federal do Rio de Janeiro, working with kinetic of polymerization systems with long chain branches. Her main research interests are: optimal experimental design, modeling and simulation of polymerization systems and optimization of chemical reactors. She got her BSc in Chemical Engineering at Pontifical Catholic University of Rio de Janeiro, and concluded her M.Sc. in Chemical Engineering at Program at Federal University of Rio de Janeiro, working with model discrimination in polymerization systems.

Introduction
The statistical nature of polymerization and Markov processes
Steady state MC methods
The chemical master equation
Stochastic simulation algorithms
The direct method
The first reaction method
The next reaction method
The optimized reaction method
The sorting direct method
Extensions of stochastic simulation algorithms
Tau-leaping methods
MC methods for stiff systems
Hybrid Deterministic/MC Methods
Concluding remarks