Multiscale Modeling Of Structure Property Relationships In Polymers With Heterogenous Structure
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Multiscale Modeling Of Structure Property Relationships In Polymers With Heterogenous Structure
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Author : Yiyang Li
language : en
Publisher:
Release Date : 2017
Multiscale Modeling Of Structure Property Relationships In Polymers With Heterogenous Structure written by Yiyang Li and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017 with Molecules categories.
The exceptional mechanical properties of polymers with heterogeneous structure, such as the high toughness of polyethylene and the excellent blast-protection capability of polyurea, are strongly related to their morphology and nanoscale structure. Different polymer microstructures, such as semicrystalline morphology and segregated nanophases, lead to coordinated molecular motions during deformation in order to preserve compatibility between the different material phases. To study molecular relaxation in polyethylene, a coarse-grained model of polyethylene was calibrated to match the local structural variable distributions sampled from supercooled atomistic melts. The coarse-grained model accurately reproduces structural properties, e.g., the local structure of both the amorphous and crystalline phases, and thermal properties, e.g., glass transition and melt temperatures, and dynamic properties: including the vastly different relaxation time scales of the amorphous and crystalline phases. A hybrid Monte Carlo routine was developed to generate realistic semicrystalline configurations of polyethylene. The generated systems accurately predict the activation energy of the alpha relaxation process within the crystalline phase. Furthermore, the models show that connectivity to long chain segments in the amorphous phase increases the energy barrier for chain slip within crystalline phase. This prediction can guide the development of tougher semicrystalline polymers by providing a fundamental understanding of how nanoscale morphology contributes to chain mobility. In a different study, the macroscopic shock response of polyurea, a phase segregated copolymer, was analyzed using density functional theory (DFT) molecular dynamics (MD) simulations and classical MD simulations. The two models predict the shock response consistently up to shock pressures of 15 GPa, beyond which the DFT-based simulations predict a softer response. From the DFT simulations, an analysis of bond scission was performed as a first step in developing a more fundamental understanding of how shock induced material transformations effect the shock response and pressure dependent strength of polyurea subjected to extreme shocks.
Multiscale Modeling And Simulation Of Composite Materials And Structures
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Author : Young Kwon
language : en
Publisher: Springer Science & Business Media
Release Date : 2007-12-04
Multiscale Modeling And Simulation Of Composite Materials And Structures written by Young Kwon and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007-12-04 with Technology & Engineering categories.
This book presents the state-of-the-art in multiscale modeling and simulation techniques for composite materials and structures. It focuses on the structural and functional properties of engineering composites and the sustainable high performance of components and structures. The multiscale techniques can be also applied to nanocomposites which are important application areas in nanotechnology. There are few books available on this topic.
Models Databases And Simulation Tools Needed For Realization Of Integrated Computational Mat Eng Icme 2010
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Author : Steven M. Arnold and Terry T. Wong, Editors
language : en
Publisher: ASM International
Release Date : 2011
Models Databases And Simulation Tools Needed For Realization Of Integrated Computational Mat Eng Icme 2010 written by Steven M. Arnold and Terry T. Wong, Editors and has been published by ASM International this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011 with Technology & Engineering categories.
Micromechanics Of Heterogeneous Materials
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Author : Valeriy Buryachenko
language : en
Publisher: Springer Science & Business Media
Release Date : 2007-09-20
Micromechanics Of Heterogeneous Materials written by Valeriy Buryachenko and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007-09-20 with Science categories.
Here is an accurate and timely account of micromechanics, which spans materials science, mechanical engineering, applied mathematics, technical physics, geophysics, and biology. The book features rigorous and unified theoretical methods of applied mathematics and statistical physics in the material science of microheterogeneous media. Uniquely, it offers a useful demonstration of the systematic and fundamental research of the microstructure of the wide class of heterogeneous materials of natural and synthetic nature.
Structure And Properties Of Additive Manufactured Polymer Components
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Author : Klaus Friedrich
language : en
Publisher: Woodhead Publishing
Release Date : 2020-06-18
Structure And Properties Of Additive Manufactured Polymer Components written by Klaus Friedrich and has been published by Woodhead Publishing this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-06-18 with Technology & Engineering categories.
Structure and Properties of Additive Manufactured Polymer Components provides a state-of-the-art review from leading experts in the field who discuss key developments that have appeared over the last decade or so regarding the use of additive manufacturing (AM) methods in the production of neat and reinforced polymeric components. A major focus is given to materials science aspects, i.e., how the quality of the polymer preforms, the parameters of the chosen AM method, and how these factors can affect the microstructure and properties of the final product. The book not only covers production technologies and the relationship between processing, microstructure and fundamental properties of the produced parts, but also gives readers ideas on the use of AM polymer parts in medicine, automotive, aerospace, tribology, electronics, and more. - Focuses on industrial aspects and applications - Dedicated purely to recent advances in polymer composite additive manufacturing - Emphasizes processing, structure and property relationships
Modeling And Prediction Of Polymer Nanocomposite Properties
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Author : Vikas Mittal
language : en
Publisher: John Wiley & Sons
Release Date : 2012-12-07
Modeling And Prediction Of Polymer Nanocomposite Properties written by Vikas Mittal and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-07 with Technology & Engineering categories.
The book series 'Polymer Nano-, Micro- and Macrocomposites' provides complete and comprehensive information on all important aspects of polymer composite research and development, including, but not limited to synthesis, filler modification, modeling, characterization as well as application and commercialization issues. Each book focuses on a particular topic and gives a balanced in-depth overview of the respective subfi eld of polymer composite science and its relation to industrial applications. With the books the readers obtain dedicated resources with information relevant to their research, thereby helping to save time and money. This book lays the theoretical foundations and emphasizes the close connection between theory and experiment to optimize models and real-life procedures for the various stages of polymer composite development. As such, it covers quantum-mechanical approaches to understand the chemical processes on an atomistic level, molecular mechanics simulations to predict the filler surface dynamics, finite element methods to investigate the macro-mechanical behavior, and thermodynamic models to assess the temperature stability. The whole is rounded off by a look at multiscale models that can simulate properties at various length and time scales in one go - and with predictive accuracy.
Practical Aspects Of Computational Chemistry
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Author : Jerzy Leszczynski
language : en
Publisher: Springer Science & Business Media
Release Date : 2009-10-03
Practical Aspects Of Computational Chemistry written by Jerzy Leszczynski and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009-10-03 with Science categories.
"Practical Aspects of Computational Chemistry" presents contributions on a range of aspects of Computational Chemistry applied to a variety of research fields. The chapters focus on recent theoretical developments which have been used to investigate structures and properties of large systems with minimal computational resources. Studies include those in the gas phase, various solvents, various aspects of computational multiscale modeling, Monte Carlo simulations, chirality, the multiple minima problem for protein folding, the nature of binding in different species and dihydrogen bonds, carbon nanotubes and hydrogen storage, adsorption and decomposition of organophosphorus compounds, X-ray crystallography, proton transfer, structure-activity relationships, a description of the REACH programs of the European Union for chemical regulatory purposes, reactions of nucleic acid bases with endogenous and exogenous reactive oxygen species and different aspects of nucleic acid bases, base pairs and base tetrads.
Multiscale Behavior Of Materials And Structures
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Author :
language : en
Publisher:
Release Date : 2006
Multiscale Behavior Of Materials And Structures written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006 with Fracture mechanics categories.
Theory And Experiment In Electrocatalysis
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Author : Perla B. Balbuena
language : en
Publisher: Springer Science & Business Media
Release Date : 2010-11-02
Theory And Experiment In Electrocatalysis written by Perla B. Balbuena and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2010-11-02 with Science categories.
This review volume highlights advances in both theoretical and experimental techniques and points out both the progress made and the challenges to overcome in the near future. The topics cover a broad spectrum going from surface characterization, investigation of thermodynamics and kinetics mechanistic pathways, electrochemical experiments and theory, multi-scale modeling applied to synthesis and growth processes such as electrodeposition, and corrosion reactions arising from the nanosize of electrocatalysts that affect their lifetime and activity.
Multiscale Modeling In Solid Mechanics
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Author : Ugo Galvanetto
language : en
Publisher: World Scientific
Release Date : 2010
Multiscale Modeling In Solid Mechanics written by Ugo Galvanetto and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2010 with Technology & Engineering categories.
This unique volume presents the state of the art in the field of multiscale modeling in solid mechanics, with particular emphasis on computational approaches. For the first time, contributions from both leading experts in the field and younger promising researchers are combined to give a comprehensive description of the recently proposed techniques and the engineering problems tackled using these techniques. The book begins with a detailed introduction to the theories on which different multiscale approaches are based, with regards to linear homogenization as well as various nonlinear approaches. It then presents advanced applications of multiscale approaches applied to nonlinear mechanical problems. Finally, the novel topic of materials with self-similar structure is discussed.