Computational Methods for Polymers

Computational Methods for Polymers PDF Author: Masoud Soroush
Publisher: MDPI
ISBN: 303928813X
Category : Technology & Engineering
Languages : en
Pages : 320

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Book Description
This book presents recent advances in computational methods for polymers. It covers multiscale modeling of polymers, polymerization reactions, and polymerization processes as well as control, monitoring, and estimation methods applied to polymerization processes. It presents theoretical insights gained from multiscale modeling validated with exprimental measurements. The book consolidates new computational tools and methods developed by academic researchers in this area and presents them systematically. The book is useful for graduate students, researchers, and process engineers and managers.

Computational Methods for Polymers

Computational Methods for Polymers PDF Author: Masoud Soroush
Publisher: MDPI
ISBN: 303928813X
Category : Technology & Engineering
Languages : en
Pages : 320

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Book Description
This book presents recent advances in computational methods for polymers. It covers multiscale modeling of polymers, polymerization reactions, and polymerization processes as well as control, monitoring, and estimation methods applied to polymerization processes. It presents theoretical insights gained from multiscale modeling validated with exprimental measurements. The book consolidates new computational tools and methods developed by academic researchers in this area and presents them systematically. The book is useful for graduate students, researchers, and process engineers and managers.

Computer Simulations of Liquid Crystals and Polymers

Computer Simulations of Liquid Crystals and Polymers PDF Author: Paolo Pasini
Publisher: Springer Science & Business Media
ISBN: 1402027605
Category : Science
Languages : en
Pages : 368

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Book Description
Liquid crystals, polymers and polymer liquid crystals are soft condensed matter systems of major technological and scientific interest. An understanding of the macroscopic properties of these complex systems and of their many and interesting peculiarities at the molecular level can nowadays only be attained using computer simulations and statistical mechanical theories. Both in the Liquid Crystal and Polymer fields a considerable amount of simulation work has been done in the last few years with various classes of models at different special resolutions, ranging from atomistic to molecular and coarse-grained lattice models. Each of the two fields has developed its own set of tools and specialized procedures and the book aims to provide a state of the art review of the computer simulation studies of polymers and liquid crystals. This is of great importance in view of a potential cross-fertilization between these connected areas which is particularly apparent for a number of experimental systems like, e.g. polymer liquid crystals and anisotropic gels where the different fields necessarily merge. An effort has been made to assess the possibilities of a coherent description of the themes that have developed independently, and to compare and extend the theoretical and computational techniques put forward in the different areas.

Simulation Methods for Polymers

Simulation Methods for Polymers PDF Author: Michael Kotelyanskii
Publisher: CRC Press
ISBN: 0824751310
Category : Technology & Engineering
Languages : en
Pages : 572

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Book Description


Mechanics of Solid Polymers

Mechanics of Solid Polymers PDF Author: Jorgen S Bergstrom
Publisher: William Andrew
ISBN: 0323322964
Category : Technology & Engineering
Languages : en
Pages : 524

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Book Description
Very few polymer mechanics problems are solved with only pen and paper today, and virtually all academic research and industrial work relies heavily on finite element simulations and specialized computer software. Introducing and demonstrating the utility of computational tools and simulations, Mechanics of Solid Polymers provides a modern view of how solid polymers behave, how they can be experimentally characterized, and how to predict their behavior in different load environments. Reflecting the significant progress made in the understanding of polymer behaviour over the last two decades, this book will discuss recent developments and compare them to classical theories. The book shows how best to make use of commercially available finite element software to solve polymer mechanics problems, introducing readers to the current state of the art in predicting failure using a combination of experiment and computational techniques. Case studies and example Matlab code are also included. As industry and academia are increasingly reliant on advanced computational mechanics software to implement sophisticated constitutive models – and authoritative information is hard to find in one place - this book provides engineers with what they need to know to make best use of the technology available. - Helps professionals deploy the latest experimental polymer testing methods to assess suitability for applications - Discusses material models for different polymer types - Shows how to best make use of available finite element software to model polymer behaviour, and includes case studies and example code to help engineers and researchers apply it to their work

Computer Simulation of Polymeric Materials

Computer Simulation of Polymeric Materials PDF Author: Japan Association for Chemical Innovation
Publisher: Springer
ISBN: 9811008159
Category : Science
Languages : en
Pages : 391

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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.

Computational Modeling of Polymers

Computational Modeling of Polymers PDF Author: Jozef Bicerano
Publisher: CRC Press
ISBN: 9780824784386
Category : Technology & Engineering
Languages : en
Pages : 672

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Book Description


Computational Materials Science

Computational Materials Science PDF Author: Kaoru Ohno
Publisher: Springer Science & Business Media
ISBN: 9783540639619
Category : Science
Languages : en
Pages : 342

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Book Description
Powerful computers now enable scientists to model the physical and chemical properties and behavior of complex materials using first principles. This book introduces dramatically new computational techniques in materials research, specifically for understanding molecular dynamics.

Conjugated Conducting Polymers

Conjugated Conducting Polymers PDF Author: Helmut Kiess
Publisher: Springer Science & Business Media
ISBN: 3642467296
Category : Science
Languages : en
Pages : 320

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Book Description
This book reviews the current understanding of electronic, optical and magnetic properties of conjugated polymers in both the semiconducting and metallic states. It introduces in particular novel phenomena and concepts in these quasi one-dimensional materials that differ from the well-established concepts valid for crystalline semiconductors. After a brief introductory chapter, the second chapter presents basic theore tical concepts and treats in detail the various models for n-conjugated polymers and the computational methods required to derive observable quantities. Specific spatially localized structures, often referred to as solitons, polarons and bipolarons, result naturally from the interaction between n-electrons and lattice displacements. For a semi-quantitative understanding of the various measure ments, electron-electron interactions have to be incorporated in the models; this in turn makes the calculations rather complicated. The third chapter is devoted to the electrical properties of these materials. The high metallic conductivity achieved by doping gave rise to the expression conducting polymers, which is often used for such materials even when they are in their semiconducting or insulating state. Although conductivity is one of the most important features, the reader will learn how difficult it is to draw definite conclusions about the nature of the charge carriers and the microscopic transport mechanism solely from electrical measurements. Optical properties are discussed in the fourth chapter.

Computer Simulations of Liquid Crystals and Polymers

Computer Simulations of Liquid Crystals and Polymers PDF Author: Paolo Pasini
Publisher: Springer Science & Business Media
ISBN: 9781402027598
Category : Science
Languages : en
Pages : 384

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Book Description
Liquid crystals, polymers and polymer liquid crystals are soft condensed matter systems of major technological and scientific interest. An understanding of the macroscopic properties of these complex systems and of their many and interesting peculiarities at the molecular level can nowadays only be attained using computer simulations and statistical mechanical theories. Both in the Liquid Crystal and Polymer fields a considerable amount of simulation work has been done in the last few years with various classes of models at different special resolutions, ranging from atomistic to molecular and coarse-grained lattice models. Each of the two fields has developed its own set of tools and specialized procedures and the book aims to provide a state of the art review of the computer simulation studies of polymers and liquid crystals. This is of great importance in view of a potential cross-fertilization between these connected areas which is particularly apparent for a number of experimental systems like, e.g. polymer liquid crystals and anisotropic gels where the different fields necessarily merge. An effort has been made to assess the possibilities of a coherent description of the themes that have developed independently, and to compare and extend the theoretical and computational techniques put forward in the different areas.

Properties of Polymers

Properties of Polymers PDF Author: D.W. van Krevelen
Publisher: Elsevier
ISBN: 0444596127
Category : Technology & Engineering
Languages : en
Pages : 898

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Book Description
Properties of Polymers: Their Correlation with Chemical Structure; Their Numerical Estimation and Prediction from Additive Group Contributions summarizes the latest developments regarding polymers, their properties in relation to chemical structure, and methods for estimating and predicting numerical properties from chemical structure. In particular, it examines polymer electrical properties, magnetic properties, and mechanical properties, as well as their crystallization and environmental behavior and failure. The rheological properties of polymer melts and polymer solutions are also considered. Organized into seven parts encompassing 27 chapters, this book begins with an overview of polymer science and engineering, including the typology of polymers and their properties. It then turns to a discussion of thermophysical properties, from transition temperatures to volumetric and calorimetric properties, along with the cohesive aspects and conformation statistics. It also introduces the reader to the behavior of polymers in electromagnetic and mechanical fields of force. The book covers the quantities that influence the transport of heat, momentum, and matter, particularly heat conductivity, viscosity, and diffusivity; properties that control the chemical stability and breakdown of polymers; and polymer properties as an integral concept, with emphasis on processing and product properties. Readers will find tables that give valuable (numerical) data on polymers and include a survey of the group contributions (increments) of almost every additive function considered. This book is a valuable resource for anyone working on practical problems in the field of polymers, including organic chemists, chemical engineers, polymer processers, polymer technologists, and both graduate and PhD students.