Monte Carlo Methods In Polymer Reaction Engineering

This first practical approach to introduce Monte Carlo methods to those working in polymer science makes use of case studies to present a unified and comprehensive overview of various methods. The author, one of the leading experts in the field, teaches readers how to program Monte Carlo algorithms to solve their own specific problems in polymer reaction engineering, starting with simple principles and moving on to more complex examples. Additional educational software is available online. The handbook is aimed at polymer scientists and engineers in academia and industry, but is of equal interest to PhD students.

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.

The advantages and disadvantages of the two major categories of numerical methods, deterministic and stochastic approaches, in polymer reaction engineering are discussed. Combinations of methods are suggested in order to take advantage of both techniques. A hybrid deterministic/stochastic approach and a combined stochastic/stochastic method are developed to represent two polymerization systems of interest. The distribution of functional groups in polymer chains produced in radical copolymerization by starved-feed semibatch operation is simulated using three different methodologies. A deterministic model is formulated to separately track the homopolymer chains that are produced without the desired functionality, a Monte Carlo (MC) model is written to represent the system, and a hybrid deterministic/MC approach is taken using new capabilities within the software package PREDICI. Two Monte Carlo algorithms (dynamic and static) are combined in order to model and simulate the branch distribution and topology of polymer chains synthesized in hyper-branched polymerization of polyethylene with Pd-diimine catalysts. A sensitivity analysis is conducted in order to investigate the impact of kinetic and stochastic parameters on the branch distribution as well as average chain length. Simulated results show excellent agreement with experimental observations.

Written by leading experts from around the world, Monte Carlo and Molecular Dynamics Simulations in Polymer Science comprehensively reviews the latest simulation techniques for macromolecular materials. Focusing in particular on numerous new techniques, the book offers authoritative introductions to solutions of neutral polymers and polyelectrolytes; dynamics of polymer melts, rubbers and gels, and glassy materials; thermodynamics of polymer mixing and mesophase formation, and polymers confined at interfaces and grafted to walls. Throughout, contributors offer practical advice on how to overcome the unique challenges posed by the large size and slow relaxation of polymer coils. Students and researchers in polymer chemistry, polymer physics, chemical engineering, and materials and computational science will all benefit from the cogent, step-by-step introductions contained in this important new book.

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.

Polymers are an example of “products-by-process”, where the final product properties are mostly determined during manufacture, in the reactor. An understanding of processes occurring in the polymerization reactor is therefore crucial to achieving efficient, consistent, safe and environmentally friendly production of polymeric materials. Polymer Reaction Engineering provides the link between the fundamentals of polymerization kinetics and polymer microstructure achieved in the reactor. Organized according to the type of polymerization, each chapter starts with a description of the main polymers produced by the particular method, their key microstructural features and their applications Polymerization kinetics and its effect on reactor configuration, mass and energy balances and scale-up are covered in detail. The text is illustrated with examples emphasizing general concepts, principles and methodology. Written as an authoritative guide for chemists and chemical engineers in industry and academe, Polymer Reaction Engineering will also be a key reference source for advanced courses in polymer chemistry and technology.

30th European Symposium on Computer Aided Chemical Engineering, Volume 47 contains the papers presented at the 30th European Symposium of Computer Aided Process Engineering (ESCAPE) event held in Milan, Italy, May 24-27, 2020. It is a valuable resource for chemical engineers, chemical process engineers, researchers in industry and academia, students, and consultants for chemical industries. Presents findings and discussions from the 30th European Symposium of Computer Aided Process Engineering (ESCAPE) event Offers a valuable resource for chemical engineers, chemical process engineers, researchers in industry and academia, students, and consultants for chemical industries

Uniquely focussed on the engineering aspects of membrane reactors Provides tools for analysis with specific regard to sustainability Applications include water treatment, wastewater recycling, desalination, biorefineries, agro-food production Membrane reactors can bring energy saving, reduced environmental impact and lower operating costs

Advances in Polymer Reaction Engineering, Volume 56 in the Advances in Chemical Engineering series is aimed at reporting the latest advances in the field of polymer synthesis. Chapters in this new release include Polymer reaction engineering and composition control in free radical copolymers, Reactor control and on-line process monitoring in free radical emulsion polymerization, Exploiting pulsed laser polymerization to retrieve intrinsic kinetic parameters in radical polymerization, 3D printing in chemical engineering, Renewable source monomers in waterborne polymer dispersions, Importance of models and digitalization in Polymer Reaction Engineering, Recent Advances in Modelling of Radical Polymerization, and more. Covers recent advances in the control and monitoring of polymerization processes and in reactor configurations Provides modelling of polymerization reactions and up-to-date approaches to estimate reaction rate constants Includes authoritative opinions from experts in academia and industry