Coarse Grained Molecular Dynamics Simulation Of A Single Polymer Chain In Shear Flows
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Coarse Grained Molecular Dynamics Simulation Of A Single Polymer Chain In Shear Flows
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Author : Wei Wei
language : en
Publisher:
Release Date : 2012
Coarse Grained Molecular Dynamics Simulation Of A Single Polymer Chain In Shear Flows written by Wei Wei and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012 with categories.
In this study, Brownian dynamics simulations of a single polymer chains are performed. The polymer chain is modeled by a sequence of beads connected by finitely extensible non-linear elastic springs. Coarse-grained molecular dynamic simulations are conducted to investigate flow induced conformational changes of a single polymer chain in a simple shear flow. The present model includes Brownian dynamic force, FENE spring force, Lennard-Jones potential for bead-bead and spring-spring interaction and hydrodynamic interaction of beads with flowing solvent. Different cases are simulated by using different combination of interactions; spring force and Brownian dynamic force are throughout included. Simulations are performed for various shear flow conditions. In some cases, springs are forced to be uncrossable, a soft potential is used to account for the repulsive force between springs. The dependence of bead radius and the coil size of the chain have been tested. Full hydrodynamic interaction is applied along with spring force, Brownian dynamic force and Lennard-Jones potential. Spring-spring repulsion helps the unfolding process, while HI impedes this process. As the intensity of shearing increases, the extension of unfolding increases.
Simulation Of Single Polymer Chains With Influences Of Solid Walls Under Imposed Flow Fields
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Author : Wenli Ouyang
language : en
Publisher:
Release Date : 2012
Simulation Of Single Polymer Chains With Influences Of Solid Walls Under Imposed Flow Fields written by Wenli Ouyang and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012 with categories.
The interactions between a single polymer chain and a solid wall are studied in the presence of the specific shear flow field. Coarse-grained Brownian molecular dynamic simulations have been carried out to study the effects of wall on the conformational changes of a single polymer chains under various shear flow conditions. The Polymer chain is modeled by a sequence of 20 beads connected by finitely extensible non-linear elastic springs. The results show that the strongly attractive solid wall will pull the polymer chain towards it, compared with the weakly attractive solid wall that pushes the polymer chain away. When the polymer chain sticks to the wall and flow field is strong enough, it unfolds significantly. It is also shown that the initial distance between the wall and the polymer chain has little influences on the configuration of the polymer chain near weakly attractive walls. On the other hand, the initial distance has strong influences on the dynamics of polymer chain near strongly attractive walls. Our prediction indicates that there is a critical value of shear rate for a polymer chain near strongly attractive walls. For the value of shear rate above the critical value, the polymer chain unfolds significantly.
Entropic Stress Of Grafted Polymer Chains In Shear Flow
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Author : Jan Mees
language : en
Publisher:
Release Date : 2023
Entropic Stress Of Grafted Polymer Chains In Shear Flow written by Jan Mees and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023 with categories.
Abstract: We analyze the shear response of grafted polymer chains in shear flow via coarse-grained molecular dynamics simulations with an explicit solvent. We find that the solvent flow penetrates into almost the whole brush for "mushroom"-type brushes but only a few bond distances for dense brushes. In all cases, the external stress on the wall equals the entropic stress associated with the distorted polymer conformations. We find that the external stress increases linearly with shear rate at low rates and sublinearly at high rates. The transition from linear to sublinear scaling occurs where chains react to flow by reorienting. Sublinear scaling with shear rate disappears if the shear rate is nondimensionalized with the effective relaxation time of chain subsegments located in the outer part of the brush that experiences flow
Brownian Dynamics Simulations Of Single Polymer Chains In Shear Flow
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Author : Joe S. Hur
language : en
Publisher:
Release Date : 1999
Brownian Dynamics Simulations Of Single Polymer Chains In Shear Flow written by Joe S. Hur and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1999 with Chemical engineering categories.
Brownian Dynamics Simulations Of Single Polymer Chains In Exponential And Linearly Ramped Shear Flows
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Author : Thomas C. B. Kwan
language : en
Publisher:
Release Date : 1999
Brownian Dynamics Simulations Of Single Polymer Chains In Exponential And Linearly Ramped Shear Flows written by Thomas C. B. Kwan and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1999 with Chemical engineering categories.
Flexible Polymer Chains In Elongational Flow
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Author : Tuan Q. Nguyen
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Flexible Polymer Chains In Elongational Flow written by Tuan Q. Nguyen 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 2012-12-06 with Technology & Engineering categories.
The behavior of polymer solutions in simple shear flows has been the subject of considerable research in the past. On the other hand, reports on polymers in elongational flow have appeared comparatively recently in the literature. Elongational flow with an inherent low vorticity is known to be more effective in extending polymer chains than simple shear flow and thus is more interesting from the point of view of basic (molecular chain dynamics at high deformation) and applied polymer science (rheology, fiber extrusion, drag reduction, flow through porous media). Undoubtly, one landmark in the field of polymer dynamics in elongational flow was the notion of critical strain-rate for chain extension, initially put forward by A. Peterlin (1966) and later refined into the "coil-stretching" transition by P. G. de Gennes and H. Hinch (1974). In the two decades which followed, significant progress in the understanding of chain conformation in "strong" flow has been accomplished through a combination of advances in instrumentation, computation techniques and theoretical studies. As a result of the multidisciplinary nature of the field, information on polymer chains in "strong" flow is accessible only from reviews and research papers scattered in disparate scientific journals. An important objective of this book is to remedy that situation by providing the reader with up-to-date knowledge in a single volume. The editors therefore invited leading specialists to provide both fundamental and applied information on the multiple facets of chain deformation in elongational flow.
Investigating Polymer Physics With Single Molecule Experiment And Brownian Dynamics Simulation
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Author : Charles Martin Schroeder
language : en
Publisher:
Release Date : 2004
Investigating Polymer Physics With Single Molecule Experiment And Brownian Dynamics Simulation written by Charles Martin Schroeder and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2004 with categories.
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.
Models For Polymeric And Anisotropic Liquids
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Author : Martin Kröger
language : en
Publisher: Springer Science & Business Media
Release Date : 2005-09-15
Models For Polymeric And Anisotropic Liquids written by Martin Kröger 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 2005-09-15 with Science categories.
Models should be as simple as possible, but no simpler. For the physics of polymeric liquids, whose relevant lengths and time scales are out of reach for first principles calculations, this means that we have to choose a minimum set of sufficiently detailed descriptors such as architecture (linear, ring, branched), connectivity, semiflexibility, stretchability, excluded volume, and hydrodynamic interaction. These 'universal' fluids allow the prediction of material properties under external flow- or electrodynamic fields, the results being expressed in terms of reference units, specific for any particular chosen material. This book provides an introduction to the kinetic theory and computer simulation methods needed to handle these models and to interpret the results. Also included are a number of sample applications and computer codes.
Workshop On Molecular Dynamics On Parallel Computers
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Author : Rdiger Esser
language : en
Publisher: World Scientific
Release Date : 2000
Workshop On Molecular Dynamics On Parallel Computers written by Rdiger Esser and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2000 with Science categories.
Molecular dynamics is a well-established technique for simulating complex many-particle systems in many areas of physics, chemistry, and astrophysics. The huge computational requirements for simulations of large systems, especially with long-range forces, demand the use of massively parallel computers. Designing efficient algorithms for these problems is a highly non-trivial task. This book contains the invited talks and abstracts presented at a conference by more than 100 researchers from various fields: computer science, solid state physics, high energy physics, polymers, biochemistry, granular materials and astrophysics. Most of the contributions have been written by users of massively parallel computers and deal with practical issues, but there are also contributions tackling more fundamental algorithmic problems.