Using Molecular Simulations To Understand Polymer Entanglements And Coacervate Phase Behavior
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Using Molecular Simulations To Understand Polymer Entanglements And Coacervate Phase Behavior
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Author : Sai Vineeth Bobbili
language : en
Publisher:
Release Date : 2021
Using Molecular Simulations To Understand Polymer Entanglements And Coacervate Phase Behavior written by Sai Vineeth Bobbili and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021 with categories.
Advancements in computer simulations have led to their application in understanding structure-property relations of polymer melts and solutions. Friction coefficient and entanglement length are two fundamental parameters in modern tube-based theories. In this work, we use molecular dynamics simulations to study the impact of chain architecture and orientation on these two properties. Multiple scaling arguments have been proposed to describe how the entanglement molecular weight depends on polymer architecture and concentration. Such scaling arguments are well supported either by experiments or through simulation data. Each of these arguments makes certain assumptions, which limits their range of validity. Here, we use simulations to explore a wide range of entangled bead-spring ring chains, to find out how entanglement properties vary with chain stiffness and concentration. We quantify entanglement using three techniques: chain shrinking to find the primitive path, measuring the tube diameter by the width of the "cloud" of monomer positions about the primitive path, and directly measuring the plateau modulus. As chain stiffness varies, we observe three distinct scaling regimes, suggestive of the Lin-Noolandi scaling, semiflexible chains, and stiff chains. The packing length p figures prominently in scaling predictions of the entanglement length and bulk modulus for polymer melts and solutions. p has been argued to scale as the ratio of chain displaced volume V and mean square end-to-end distance R^2. This scaling works for several cases; however, it is not obvious how to apply it to chains with side groups, and the scaling must fail for sufficiently thin, stiff chains. In this work, we measure the packing length in simulations, without making any scaling assumptions, as the typical distance of closest approach of two polymer strands in a simulated bead-spring melt using inter-molecular radial distribution functions. While predicting entanglement length has been the focus of several scaling arguments and simulation studies, understanding the behavior of friction coefficient has received less attention. The monomer friction coefficient [zeta] is known to vary with monomer structure, solvent, and concentration; its variation with chain conformation is less well known and appreciated. We explore the decrease of friction coefficient in extensional flow of polymer liquids, during which chains become partially stretched and aligned. In the second half of this dissertation, we use molecular dynamics simulations to investigate the phase behavior of polyelectrolyte complex coacervates. When oppositely charged polyelectrolytes mix in an aqueous solution, associative phase separation gives rise to coacervates. Experiments reveal the phase diagram for such coacervates, and determine the impact of charge density, chain length and added salt. We propose an idealized model and a simple simulation technique to investigate coacervate phase behavior and show the impact of added salt using a phase diagram. Most studies understanding the phase behavior of polyelectrolyte complex coacervates focus on symmetric mixtures of oppositely charged polymers. This is very rare in biological coacervates. Mixing ratio plays an important role in stability of complexes and applications of such coacervates. We use our idealized simulation model to study the impact of charge-asymmetry on the phase behavior of coacervates.
Molecular Simulation Of Polymer Solvent Phase Behavior
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Author : John Kennedy Brennan
language : en
Publisher:
Release Date : 1998
Molecular Simulation Of Polymer Solvent Phase Behavior written by John Kennedy Brennan and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1998 with categories.
Molecular Simulations Of The Elastic Behavior Of Polymer Networks With Non Homogeneous Microstructure
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Author : Dhananjay Mohan Bhawe
language : en
Publisher:
Release Date : 2006
Molecular Simulations Of The Elastic Behavior Of Polymer Networks With Non Homogeneous Microstructure written by Dhananjay Mohan Bhawe and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006 with categories.
Predicting Molecular Properties And Phase Behaviors For Conjugated Polymers
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Author : Wenlin Zhang
language : en
Publisher:
Release Date : 2017
Predicting Molecular Properties And Phase Behaviors For Conjugated Polymers written by Wenlin Zhang and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017 with categories.
Conjugated polymers, though still outperformed by their inorganic counterparts, are promising materials for flexible electronics, including field-effect transistors and solar cells. The mechanical and electrical properties of this class of materials depend strongly on the morphological order. In order to design new materials and optimize existing polymers, establishing concrete links between fundamental molecular properties and structural order is necessary. As consequence, the ability to predict the properties of novel materials from their molecular structures is essential.This dissertation focuses on predicting fundamental properties and phase be- haviors of conjugated polymers from molecular structures. We develop tools and methods, combining molecular simulations and analytical theories, to predict ma- terial parameters, including the chain stiffness, the nematic coupling constant, and the Flory-Huggins parameter, for conjugated polymers. These fundamental parameters govern the mesoscale structures and phase behaviors for chains in melts and solutions, in turn affect the mechanical and electrical properties of conjugated polymers in the final semi-crystalline state.Using molecular dynamics (MD) simulations, we also investigate the role of thermal fluctuations in the performance of crystalline conjugated polymers. We show that thermal fluctuations can lead to cumulative lattice disorder in conjugated polymers, in turn enhance the inter-chain charge transport. Because the fluctuations of crystal shape are related to the mechanical properties of conjugated polymers, we can also obtain the elastic moduli for crystalline conjugated polymers by measuring the fluctuating box sizes in MD simulations.Altogether, this dissertation reports our progress on predicting the electrical and mechanical properties from molecular structures for conjugated polymers in both the precursor (melt and solution) and the crystalline states. Our results lay the foundation for understanding the structure-property relations of conjugated polymers in their final semicrystalline forms.
Molecular Dynamic Modeling And Simulation For Polymers
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Author : Anthony F. Harrell
language : en
Publisher:
Release Date : 2003-09
Molecular Dynamic Modeling And Simulation For Polymers written by Anthony F. Harrell and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2003-09 with Molecular dynamics categories.
Polymers have been widely used in various engineering applications. For more than a quarter century, the materials have been utilized intensively for the binding materials for composites. The material properties of the binding materials called matrix materials play an important role for the composite material behaviors, As a result, the objective of this study was to understand the mechanical properties of polymers. In particular, the goal was to develop insights as to how a molecular level structure is connected to the bulk properties of materials assuming homogeneity. To this end, molecular dynamics was used to model and simulate the polymeric behaviors. Polymeric chains were modeled using the bead and spring model along with interacting potentials. The study examined the effects of different sizes, densities, and numbers of molecules per chain on the shear moduli of the polymers. Furthermore, some preliminary study was also conducted for metallic particle reinforced polymer composites.
Ion Containing Polymers
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Author : A. Eisenberg
language : en
Publisher: Elsevier
Release Date : 2012-12-02
Ion Containing Polymers written by A. Eisenberg and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-02 with Science categories.
Ion-Containing Polymers: Physical Properties and Structure is Volume 2 of the series Polymer Physics. This book aims to fill in the gap in literature regarding the physical aspects of ion-containing polymers. A total of five chapters comprise this book. The Introduction (Chapter 1) generally deals with the application of ion-containing polymers, general classification, and the available works regarding the subject. Chapter 2 establishes the concepts of supermolecular structure and glass transitions in terms of the effects of ionic forces in polymers. These chapters provide the context in the discussion of viscoelastic properties of homopolymers and copolymers in Chapters 3 and 4. Finally, Chapter 5 tackles the configuration-dependent properties of ion-containing polymers. This volume will be of particular help to students in the field of physics and chemistry.
Modeling And Simulation In Polymers
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Author : Purushottam D. Gujrati
language : en
Publisher: John Wiley & Sons
Release Date : 2010-03-30
Modeling And Simulation In Polymers written by Purushottam D. Gujrati 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 2010-03-30 with Technology & Engineering categories.
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.
Polymer Colloids
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Author : Rodney Priestley
language : en
Publisher: Royal Society of Chemistry
Release Date : 2019-12-02
Polymer Colloids written by Rodney Priestley and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-12-02 with Science categories.
Academic and industrial research around polymer-based colloids is huge, driven both by the development of mature technologies, e.g. latexes for coatings, as well as the advancement of new materials and applications, such as building blocks for 2D/3D structures and medicine. Edited by two world-renowned leaders in polymer science and engineering, this is a fundamental text for the field. Based on a specialised course by the editors, this book provides the reader with an invaluable single source of reference. The first section describes formation, explaining basic properties of emulsions and dispersion polymerization, microfluidic approaches to produce polymer-based colloids and formation via directed self-assembly. The next section details characterisation methodologies from microscopy and small angle scattering, to surface science and simulations. The final chapters close with applications, including Pickering emulsions and molecular engineering for materials development. A comprehensive guide to polymer colloids, with contributions by leaders in their respective areas, this book is a must-have for researchers and practitioners working across polymers, soft matter and chemical and molecular engineering.
Polyampholytes
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Author : Sarkyt E. Kudaibergenov
language : en
Publisher: Springer Science & Business Media
Release Date : 2002-04-30
Polyampholytes written by Sarkyt E. Kudaibergenov 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 2002-04-30 with Science categories.
This book comprehensively reviews the synthesis, characterization and application aspects of linear and crosslinked synthetic polyampholytes - simple model of biopolymers - starting from the 1950's. The synthetic strategy of "annealed", "quenched" and "zwitterionic" polyampholytes, the properties of polyampholytes in solutions and in gel state are considered. The complexation ability of polyampholytes with respect to transition metal ions, ionic surfactants, dyes and organic probes polyelectrolytes, proteins and colloid particles is discussed. Stimuli-sensitive behavior of various amphoteric gel and membrane systems demonstrating rhythmically phenomenon similar to that of heart beat, deformation, oscillation or self-oscillation phenomena stimulated by temperature, pH and electric field are illustrated. Catalytic properties of synthetic polyampholytes simulating the function of enzymes are also considered.
Advances In Chemical Physics Volume 161
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Author : Stuart A. Rice
language : en
Publisher: John Wiley & Sons
Release Date : 2016-08-19
Advances In Chemical Physics Volume 161 written by Stuart A. Rice 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 2016-08-19 with Science categories.
The Advances in Chemical Physics series provides the chemical physics field with a forum for critical, authoritative evaluations of advances in every area of the discipline. • This is the only series of volumes available that presents the cutting edge of research in chemical physics. • Includes contributions from experts in this field of research. • Contains a representative cross-section of research that questions established thinking on chemical solutions • Structured with an editorial framework that makes the book an excellent supplement to an advanced graduate class in physical chemistry or chemical physics