Multi Scale Simulation Of Linear Short Chain Polyethylene Liquids Under Flow Conditions
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Multi Scale Simulation Of Linear Short Chain Polyethylene Liquids Under Flow Conditions
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Author : Jun Mo Kim
language : en
Publisher:
Release Date : 2010
Multi Scale Simulation Of Linear Short Chain Polyethylene Liquids Under Flow Conditions written by Jun Mo Kim and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2010 with categories.
The rheological and structural properties of polymeric liquids cannot be condensed within a single numerical model. They should be described within hierarchical, multi-level numerical models in which each sub-model is responsible for different time and length scales; atomistic, mesoscopic, and continuum. In this study, the rheological and structural properties of linear, short-chain polyethylene liquids were investigated from the classical atomistic level to the mesoscopic and continuum levels of description. At the atomistic level of description, nonequilibrium molecular dynamics (NEMD) simulations of linear, short-chain polyethylene liquids spanning from C16H24 to C12H256 were performed to advance our knowledge of fundamental characteristic of chain molecules under shear and planar elongational flow. Furthermore, entanglement characteristics, such as the shortest primitive path length, and the network configurations, were investigated as functions of strain rate in both vastly different flow fields using the topological Z-code. At the mesoscopic level of description, Brownian dynamics (BD) simulations of a freely-jointed chain with equivalent contour length to C--H158 were carried out to compare single-chain dynamics in dense liquids (NEMD) and dilute solutions (BD) under shear flow. In addition, the macromolecular configurational diversity of individual chains in dense liquids and dilute solutions was explored using a brightness distribution method inspired by the rheo-optical investigation of DNA solutions. Based on these observations, a simple coarse-grained mesoscopic model for unentangled polymeric liquids and semi-dilute solutions was proposed and compared with NEMD simulation data and experiments of semi-dilute DNA solutions under shear flow in terms of the rheological and structural properties, such as viscosity, normal stress coefficients, conformation tensor, and so on. Moreover, this model was further coarse-grained to the continuum level through pre-averaging and compared with NEMD simulation data to examine the relationships between different levels of description on the rheological and structural properties of unentangled polymeric materials under shear flow.
Chemical Engineering Progress
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Author :
language : en
Publisher:
Release Date : 2008
Chemical Engineering Progress written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2008 with Chemical engineering categories.
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.
Long Term Properties Of Polyolefins
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Author : Ann-Christine Albertsson
language : en
Publisher: Springer Science & Business Media
Release Date : 2004-04-22
Long Term Properties Of Polyolefins written by Ann-Christine Albertsson 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 2004-04-22 with Technology & Engineering categories.
Nonequilibrium Molecular Dynamics
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Author : Billy D. Todd
language : en
Publisher: Cambridge University Press
Release Date : 2017-03-10
Nonequilibrium Molecular Dynamics written by Billy D. Todd and has been published by Cambridge University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-03-10 with Science categories.
This coherent collection of theory, algorithms, and illustrative results presents the field of nonequilibrium molecular dynamics in detail.
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.
Multiscale Modelling And Simulation
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Author : Sabine Attinger
language : en
Publisher: Springer Science & Business Media
Release Date : 2004-07-12
Multiscale Modelling And Simulation written by Sabine Attinger 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 2004-07-12 with Mathematics categories.
In August 2003, ETHZ Computational Laboratory (CoLab), together with the Swiss Center for Scientific Computing in Manno and the Università della Svizzera Italiana (USI), organized the Summer School in "Multiscale Modelling and Simulation" in Lugano, Switzerland. This summer school brought together experts in different disciplines to exchange ideas on how to link methodologies on different scales. Relevant examples of practical interest include: structural analysis of materials, flow through porous media, turbulent transport in high Reynolds number flows, large-scale molecular dynamic simulations, ab-initio physics and chemistry, and a multitude of others. Though multiple scale models are not new, the topic has recently taken on a new sense of urgency. A number of hybrid approaches are now created in which ideas coming from distinct disciplines or modelling approaches are unified to produce new and computationally efficient techniques.
Applied Mechanics Reviews
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Author :
language : en
Publisher:
Release Date : 1948
Applied Mechanics Reviews written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1948 with Mechanics, Applied categories.
Polymer Physics
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Author : Wenbing Hu
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-11-05
Polymer Physics written by Wenbing Hu 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 2012-11-05 with Technology & Engineering categories.
A molecular view on the fundamental issues in polymer physics is provided with an aim at students in chemistry, chemical engineering, condensed matter physics and material science courses. An updated translation by the author, a renowned Chinese chemist, it has been proven to be an effective source of learning for many years. Up-to-date developments are reflected throughout the work in this concise presentation of the topic. The author aims at presenting the subject in an efficient manner, which makes this particularly suitable for teaching polymer physics in settings where time is limited, without having to sacrifice the extensive scope that this topic demands.
Chemical Abstracts
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Author :
language : en
Publisher:
Release Date : 2002
Chemical Abstracts written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2002 with Chemistry categories.