M. Doi – Computer Simulation of Polymeric Materials (2016)

Автор: M. Doi
Название книги: Computer Simulation of Polymeric Materials
Формат: PDF
Жанр: Химия
Страницы: 390
Качество: Изначально компьютерное, E-book

This book is the first to introduce a mesoscale polymer simulation system called OCTA. With its name derived from “Open Computational Tool for Advanced material technology,” OCTA is a unique software product, available without charge, that was developed in a project funded by Japanese government. OCTA contains a series of simulation programs focused on mesoscale simulation of the soft matter COGNAC, SUSHI, PASTA, NAPLES, MUFFIN, and KAPSEL. When mesoscale polymer simulation is performed, one may encounter many difficulties that this book will help to overcome. The book not only introduces the theoretical background and functions of each simulation engine, it also provides many examples of the practical applications of the OCTA system. Those examples include predicting mechanical properties of plastic and rubber, morphology formation of polymer blends and composites, the micelle structure of surfactants, and optical properties of polymer films. This volume is strongly recommended as a valuable resource for both academic and industrial researchers who work in polymer simulation.
Table of contents
Expected Target of Polymer Simulation
Coarse-Grained Simulation
Overview of OCTA
COGNAC: Coarse-Grained Molecular Dynamics Simulator
SUSHI: Density Functional Theory Simulator
PASTA and NAPLES: Rheology Simulator
MUFFIN: Multiphase Simulator
KAPSEL: Colloidal Dispersion Simulator
Melt Viscoelasticity
Crystallization of Polymers
Polymer Blends: Bulk Property
Polymer Blends: Interfacial Strength
Composites: Morphology
Composites: Interfacial Strength
Cross-Linked Rubber
Thermoplastic Elastomers
Filler-Filled Rubbers
Structures of the Surface and Interface
Glass Transition at the Surface and Interface
Evaporation from Polymer Solution
Crystallization in Thin Films of N-Alkanes
Improvement of Adhesive Properties Through the Segregation of Oligomers and an Investigation of the Mechanism Using SUSHI Simulation
Adsorption of Polyelectrolytes
Adsorbed Structures and Surface Forces
Analysis of Relaxation Mechanism of Thread-Like Micelle Solution