Multiscale Modelling of Polymers

The last twenty years have seen an extraordinary development and application of new modelling concepts and powerful simulation tools in the field of polymers, which have dramatically extended our understanding of structure-property relationships and impacted the design of these materials. This book provides a comprehensive overview of the theory and practice of polymer multiscale modelling methods with a balanced combination of breadth and depth. After introducing the key methods for modelling polymeric materials computationally at the atomistic and mesoscopic levels, the text discusses how bridges between different levels of modelling can be built with minimal loss of predictive ability. It presents the statistical mechanical foundations of these methods and explains how they should be implemented in order to understand and reliably predict structure and dynamics in systems of chain molecules. The book also covers the multitude of real world applications of these methods in polymer science ranging from chain conformation and packing, equilibrium volumetric behaviour, segmental dynamics and terminal relaxation in polymer melts to elastic constants, plasticity, and structural relaxation in polymer glasses, phase equilibria of polymer-solvent systems and miscibility of blends, microphase separation and morphology development in block copolymers and viscoelasticity of unentangled and entangled melts.

1 - Models for Polymer Chains
2 - From Electronic Structure Calculations to Classical Force Fields
3 - Molecular Mechanics
4 - Molecular Dynamics
5 - Monte Carlo
6 - Techniques for the Analysis and Simulation of Infrequent Events.
7 - Coarse-graining
8 - Entanglement Network-based Simulations of Deformation and Flow
9 - Dissipitative Particle Dynamics
10 - Beyond-equilibrium Simulations Based on Principles of Non-equilibrium Thermodynamics

Doros Theodorou received his Diploma in Chemical Engineering from the National Technical University of Athens in 1982, and his M.S. (1983) and Ph.D. (1985) degrees from the Department of Chemical Engineering at the Massachusetts Institute of Technology. He is currently Professor of Chemical Engineering at the National Technical University of Athens. He has previously been Professor of Chemical Engineering at the University of California, Berkeley (1986-1995), and at the University of Patras (1995-2002). From 1986 to 1995 he also held an appointment at the Centre for Advanced Materials in the Division of Materials Sciences at Lawrence Berkeley Laboratory. Vlasis Mavrantzas received his Diploma in Chemical Engineering from the National Technical University of Athens in 1988 and his Ph.D. from the University of Delaware, Department of Chemical Engineering, in 1994. Currently he is Professor of Chemical Engineering at the University of Patras. Since 2016, he is also employed as Dozent-Lecturer in the Department of Mechanical and Process Engineering at ETH Zürich. From 1997 to 2003 he worked at FORTH-ICE/HT in Patras. He has previously been visiting researcher of the Dow Chemical Company and of the University of Tokyo.