Computer Simulation of Polymeric Materials


Book Description

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.




Computer Simulation of Polymers


Book Description

For chemists, physicists, and students of computer simulation, provides a detailed examination of the complex problems of time and size scaling in molecular modeling and simulation. It includes not only atomistic modeling but also coarse-grained models, which allow longer time scales and therefore larger systems to be studied. Monte Carlo methods are also discussed, and have proven to be particularly powerful tools for examining a range of polymer problems. Assumes a background knowledge of synthetic polymer properties and simulation. Annotation copyright by Book News, Inc., Portland, OR




Simulation Methods for Polymers


Book Description




Computer Simulation of Polymers


Book Description

The Polymer Science and Technology Series systematically covers a wide range of key areas in polymer technology. Each volume in the series focuses on an individual area of importance in the polymer industry and is edited by acknowledged experts in the field.







Monte Carlo and Molecular Dynamics Simulations in Polymer Science


Book Description

Talks about various computer simulation techniques used for macromolecular materials. This book describes how to use simulation to explain experimental data and gain insight into structure and dynamic properties of polymeric structures. Explanations are given on how to overcome challenges posed by large size and slow relaxation polymer coils.




Advanced Computer Simulation Approaches for Soft Matter Sciences III


Book Description

“Soft matter” is nowadays used to describe an increasingly important class of - terials that encompasses polymers, liquid crystals, molecular assemblies building hierarchical structures, organic-inorganic hybrids, and the whole area of colloidal science. Common to all is that ?uctuations, and thus the thermal energy k T and B entropy, play an important role. “Soft” then means that these materials are in a state of matter that is neither a simple liquid nor a hard solid of the type studied in hard condensed matter, hence sometimes many types of soft matter are also named “c- plex ?uids. ” Soft matter, either of synthetic or biological origin, has been a subject of physical and chemical research since the early ?nding of Staudinger that long chain mo- cules exist. From then on, synthetic chemistry as well as physical characterization underwent an enormous development. One of the outcomes is the abundant pr- ence of polymeric materials in our everyday life. Nowadays, methods developed for synthetic polymers are being more and more applied to biological soft matter. The link between modern biophysics and soft matter physics is quite close in many respects. This also means that the focus of research has moved from simple - mopolymers to more complex structures, such as branched objects, heteropolymers (random copolymers, proteins), polyelectrolytes, amphiphiles and so on.




Modeling and Simulation in Polymers


Book Description

Filling a gap in the literature and all set to become the standard in this field, this monograph begins with a look at computational viscoelastic fluid mechanics and studies of turbulent flows of dilute polymer solutions. It then goes on discuss simulations of nanocomposites, polymerization kinetics, computational approaches for polymers and modeling polyelectrolytes. Further sections deal with tire optimization, irreversible phenomena in polymers, the hydrodynamics of artificial and bacterial flagella as well as modeling and simulation in liquid crystals. The result is invaluable reading for polymer and theoretical chemists, chemists in industry, materials scientists and plastics technologists.




Thermal Analysis of Polymeric Materials


Book Description

Table of Contents Table of Contents 1 Atoms, small, and large molecules 2 Basics of thermal analysis 3 Dynamics of chemical and phase changes 4 Thermal analysis tools 5 Structure and properties of materials 6 Single component materials 7 Multiple component materials App. A.1 Table of thermal properties of linear macromolecules and related small molecules - the ATHAS data bank App. A.2 Radiation scattering App. A.3 Derivation of the Rayleigh ratio App. A.4 Neural network predictions App. A.5 Legendre transformations, Maxwell relations, linking of entropy and probability, and derivation of (dS/dT) App. A.6 Boltzmann distribution, harmonic vibration, complex numbers, and normal modes App. A.7 Summary of the basic kinetics of chemical reactions App. A.8 The ITS 1990 and the Krypton-86 length standard App. A.9 Development of classical DTA to DSC App. A.10 Examples of DTA and DSC under extreme conditions App. A.11 Description of an online correction of the heat-flow rate App. A.12 Derivation of the heat-flow equations App. A.13 Description of sawtooth-modulation response App. A.14 An introduction to group theory, definitions of configurations and conformations, and a summary of rational and irrational numbers App. A.15 Summary of birefringence and polarizing microscopy App. A.16 Summary of X-ray diffraction and interference effects App. A.17 Optical analog of electron double diffraction to produce Moire patterns.




Multiscale Modelling of Polymer Properties


Book Description

Modelling in polymer materials science has experienced a dramatic growth in the last two decades. Advances in modeling methodologies together with rapid growth in computational power have made it possible to address increasingly complex questions both of a fundamental and of a more applied nature.Multiscale Modelling of Polymer Properties assembles research done on modeling of polymeric materials from a hierarchical point of view, in which several methods are combined in a multilevel approach to complex polymeric materials. Contributions from academic and industrial experts are organized in two parts: the first one addresses the methodological aspects while the second one focuses on specific applications. The book aims at comprehensively assessing the current state of the field, including the strengths and shortcomings of available modelling techniques, and at identifying future needs and trends.* Several levels of approximation to the field of polymer modelling; ranging from first-principles to purely macroscopic * Contributions from both academic and industrial experts with varying fields of expertise* Assesses current state of this emerging and rapidly growing field