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Efficient Integration Schemes For The Simulation Of Polymer Dynamics
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Book Synopsis Stochastic Processes in Polymeric Fluids by : Hans C. Öttinger
Download or read book Stochastic Processes in Polymeric Fluids written by Hans C. Öttinger and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 384 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book consists of two strongly interweaved parts: the mathematical theory of stochastic processes and its applications to molecular theories of polymeric fluids. The comprehensive mathematical background provided in the first section will be equally useful in many other branches of engineering and the natural sciences. The second part provides readers with a more direct understanding of polymer dynamics, allowing them to identify exactly solvable models more easily, and to develop efficient computer simulation algorithms in a straightforward manner. In view of the examples and applications to problems taken from the front line of science, this volume may be used both as a basic textbook or as a reference book. Program examples written in FORTRAN are available via ftp from ftp.springer.de/pub/chemistry/polysim/.
Book Synopsis Simulation Methods for Polymers by : Michael Kotelyanskii
Download or read book Simulation Methods for Polymers written by Michael Kotelyanskii and published by CRC Press. This book was released on 2004-03-01 with total page 572 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Polymer and Cell Dynamics by : Wolfgang Alt
Download or read book Polymer and Cell Dynamics written by Wolfgang Alt and published by Birkhäuser. This book was released on 2012-12-06 with total page 306 pages. Available in PDF, EPUB and Kindle. Book excerpt: Polymer and cell dynamics play an important role in processes like tumor growth, metastasis, embryogenesis, immune reactions and regeneration. Based on an international workshop on numerical simulations of polymer and cell dynamics in Bad Honnef (Germany) in 2000, this volume provides an overview of the relevant mathematical and numerical methods, their applications and limits. Polymer and Cell Dynamics will be of interest to scientists and advanced undergraduates.
Book Synopsis Proceedings of the ... International Congress on Rheology by :
Download or read book Proceedings of the ... International Congress on Rheology written by and published by . This book was released on 1996 with total page 914 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Polymer Dynamics in Dilute Media by : Shikha Somani
Download or read book Polymer Dynamics in Dilute Media written by Shikha Somani and published by Stanford University. This book was released on 2011 with total page 135 pages. Available in PDF, EPUB and Kindle. Book excerpt: Polymers undergo a sharp coil to stretch conformational transition in extension dominated flows when the strain rate exceeds a critical value. Dramatic change in flow behavior is known to occur at the coil-stretch transition, making it useful for several commercial applications. Despite decades of study, this phenomenon remains surrounded with controversy as the effect of solvent properties and fluid flow elements on this transition is not fully understood. In this work, we present a study of the coil-stretch transition and related hysteresis phenomenon using stochastic computer simulations. We first investigate the effect of solvent quality on the coil-stretch transition using Brownian dynamics simulations. Unlike experiments, which are plagued with problems related to polydispersity of polymers and inaccurate control over flow profiles, simulations offer a powerful platform to systematically study the effect of solvent quality while keeping all other parameters in the system constant. The system consists of a polymer subjected to planar elongational flow in both theta solvents and good solvents. The polymer is represented by a bead-spring chain model undergoing elongational flow. Solvent-mediated effects such as fluctuating hydrodynamic interactions (HI) and excluded volume (EV) are included rigorously. Conformational hysteresis is understood in terms of a 1-D energy landscape theory with an activation energy barrier for transition. At steady state, depending upon the flow rate, the energy landscape can either have one or two energy wells. An energy landscape with one well corresponds to the coiled state at low flow rate and stretched state at high flowrate. The double welled landscape corresponds to the hysteretic regime where both coiled and stretched conformational states coexist across the ensemble population. A key factor in determining the effect of solvent quality is the use of a proper measure of solvent quality. In almost all earlier studies, the effect of molecular weight on solvent quality has been neglected, producing inconsistent results. Here, the solvent quality is quantified carefully such that the effect of molecular weight and temperature is taken into account. Contrary to earlier findings, it is observed that with improvement in solvent quality, the chains unravel faster and the critical strain rate at which the coil to stretch transition takes place decreases. Furthermore, the solvent quality has a profound effect on the scaling of the critical strain rate with molecular weight and on both the transient and steady state properties of the system. Universal functions are shown to exist for the observed dynamic and static properties, which will prove useful in determining the operating parameters for experiments. In particular, the ratio of the two different relaxation times (longest relaxation time and zero shear rate viscosity) is found to be a universal function of solvent quality independent of molecular weight. The relaxation times (both the longest relaxation time and the zero shear rate viscosity) increase while the critical strain rate is found to decrease with solvent quality. Next, the study of conformational hysteresis is extended to more complicated 3-D flows to understand the effect of flow vorticity on this phenomenon. Heretofore, there has been no systematic methodology for studying the dynamical interactions between polymer molecules and elementary flow patterns in three-dimensional flows. Such a framework is essential not just for gaining valuable insights into the physics of complex fluids at a fundamental level, but it is also crucial for various important applications like turbulent drag reduction where the underlying physical mechanisms involve dynamical interactions between polymers and turbulence fine scale flow features. Such a study is presented here to provide a framework to interpret complex fluid phenomenon in terms of elementary flow patterns. We investigate the conformational hysteresis using rigorous Brownian dynamics simulations and specifically explore the effect of flow vorticity on the lifetime and width of the hysteresis window in 3-D flows. A systematic procedure is developed with careful eigenvalue analysis to explore the sole effect of vorticity on polymer dynamics keeping the principal strain rate fixed. It is observed that the hysteresis width shrinks due to increase in flow vorticity irrespective of the flow type (bi-extensional, bi-compressional, spiral-inwards, spiral-outwards etc). This is further traced to the alignment of eigenvectors with the principal eigenvector direction leading to enhanced fluctuations. Vorticity is found to have a significant effect on both the transient and the steady state properties. Understanding the effect of vorticity on polymer conformational hysteresis can further help in understanding the fundamental processes in complex flows.
Book Synopsis The Graduate Student’s Guide to Numerical Analysis ’98 by : Mark Ainsworth
Download or read book The Graduate Student’s Guide to Numerical Analysis ’98 written by Mark Ainsworth and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 262 pages. Available in PDF, EPUB and Kindle. Book excerpt: Detailed lecture notes on six topics at the forefront of current research in numerical analysis and applied mathematics, with each set of notes presenting a self-contained guide to a current research area and supplemented by an extensive bibliography. In addition, most of the notes contain detailed proofs of the key results. They start from a level suitable for first year graduates in applied mathematics, mathematical analysis or numerical analysis, and proceed to current research topics. Readers will thus quickly gain an insight into the important results and techniques in each area without recourse to the large research literature. Current (unsolved) problems are also described, and directions for future research given.
Book Synopsis Gas Transport in Glassy Polymers by : Maria Grazia De Angelis
Download or read book Gas Transport in Glassy Polymers written by Maria Grazia De Angelis and published by MDPI. This book was released on 2021-04-22 with total page 256 pages. Available in PDF, EPUB and Kindle. Book excerpt: This Special Issue of Membranes focuses on several new aspects of fluid transport in glassy polymers, with application in relevant membrane separations such as gas purification, VOC removal and CO2 capture. In particular, the focus lies on novel experimental techniques, and detailed characterization of specific phenomena like polar and multicomponent interactions during transport. The properties of novel materials, such as mixed matrix membranes based on glassy polymers and different selective fillers, are also presented. A critical review of existing modeling approaches to describe the sorption and transport in glassy polymers suitable for membrane separations is provided, including both macroscopic and atomistic models, and relying both on the standard solution–diffusion process and on the facilitated transport mechanism.
Book Synopsis Dynamics Of Complex Fluids: Proceedings Of The Second Royal Society-unilever Indo-uk Forum In Materials Science And Engineering by : M J Adams
Download or read book Dynamics Of Complex Fluids: Proceedings Of The Second Royal Society-unilever Indo-uk Forum In Materials Science And Engineering written by M J Adams and published by World Scientific. This book was released on 1998-08-08 with total page 513 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume records the presentations and discussions at the Second Royal Society-Unilever Indo-UK Forum on 'Dynamics of Complex Fluids' which was the culmination of the six-month programme on this topic organised at the Issac Newton Institute for Mathematical Sciences, Cambridge University.The authors of this important volume present an up-to-date, wide-ranging view on developments in the analysis of complex fluid behaviour. Emphasis is placed upon the relation between small-scale structure and large-scale response: this brings together the approaches of molecular physics and continuum mechanics.Experiments, constitutive models and computer simulations are combined to yield new insights into the flow behaviour of polymer melts and solutions, colloidal and neutral particle suspensions, and pastes and soils.
Author :Abdellatif Aït Kadi Publisher :Quebec City : Chemical Engineering Department, University of Laval ISBN 13 : Total Pages :898 pages Book Rating :4.:/5 (318 download)
Book Synopsis Proceedings XIIth International Congress on Rheology, August 18-23, 1996, Quebec City (Quebec), Canada by : Abdellatif Aït Kadi
Download or read book Proceedings XIIth International Congress on Rheology, August 18-23, 1996, Quebec City (Quebec), Canada written by Abdellatif Aït Kadi and published by Quebec City : Chemical Engineering Department, University of Laval. This book was released on 1996 with total page 898 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Monte Carlo and Molecular Dynamics Simulations in Polymer Science by : Kurt Binder
Download or read book Monte Carlo and Molecular Dynamics Simulations in Polymer Science written by Kurt Binder and published by Oxford University Press. This book was released on 1995-08-03 with total page 602 pages. Available in PDF, EPUB and Kindle. Book excerpt: Written by leading experts from around the world, Monte Carlo and Molecular Dynamics Simulations in Polymer Science comprehensively reviews the latest simulation techniques for macromolecular materials. Focusing in particular on numerous new techniques, the book offers authoritative introductions to solutions of neutral polymers and polyelectrolytes; dynamics of polymer melts, rubbers and gels, and glassy materials; thermodynamics of polymer mixing and mesophase formation, and polymers confined at interfaces and grafted to walls. Throughout, contributors offer practical advice on how to overcome the unique challenges posed by the large size and slow relaxation of polymer coils. Students and researchers in polymer chemistry, polymer physics, chemical engineering, and materials and computational science will all benefit from the cogent, step-by-step introductions contained in this important new book.
Book Synopsis Workshop on Molecular Dynamics on Parallel Computers by : Rdiger Esser
Download or read book Workshop on Molecular Dynamics on Parallel Computers written by Rdiger Esser and published by World Scientific. This book was released on 2000 with total page 400 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Computer Simulation of Liquids by : M. P. Allen
Download or read book Computer Simulation of Liquids written by M. P. Allen and published by Oxford University Press. This book was released on 2017 with total page 641 pages. Available in PDF, EPUB and Kindle. Book excerpt: This is the second edition of a widely used practical guide to computer simulations of liquids. The technique uses a model for the way molecules interact, to predict how large numbers of them behave in liquid state. This essential introduction to this rapidly growing field is complete with illustrative computer code.
Book Synopsis Theory and Modeling of Polymer Nanocomposites by : Valeriy V. Ginzburg
Download or read book Theory and Modeling of Polymer Nanocomposites written by Valeriy V. Ginzburg and published by Springer Nature. This book was released on 2020-12-16 with total page 330 pages. Available in PDF, EPUB and Kindle. Book excerpt: This edited volume brings together the state of the art in polymer nanocomposite theory and modeling, creating a roadmap for scientists and engineers seeking to design new advanced materials. The book opens with a review of molecular and mesoscale models predicting equilibrium and non-equilibrium nanoscale structure of hybrid materials as a function of composition and, especially, filler types. Subsequent chapters cover the methods and analyses used for describing the dynamics of nanocomposites and their mechanical and physical properties. Dedicated chapters present best practices for predicting materials properties of practical interest, including thermal and electrical conductivity, optical properties, barrier properties, and flammability. Each chapter is written by leading academic and industrial scientists working in each respective sub-field. The overview of modeling methodology combined with detailed examples of property predictions for specific systems will make this book useful for academic and industrial practitioners alike.
Book Synopsis Polymer Science: A Comprehensive Reference by :
Download or read book Polymer Science: A Comprehensive Reference written by and published by Newnes. This book was released on 2012-12-05 with total page 7752 pages. Available in PDF, EPUB and Kindle. Book excerpt: The progress in polymer science is revealed in the chapters of Polymer Science: A Comprehensive Reference, Ten Volume Set. In Volume 1, this is reflected in the improved understanding of the properties of polymers in solution, in bulk and in confined situations such as in thin films. Volume 2 addresses new characterization techniques, such as high resolution optical microscopy, scanning probe microscopy and other procedures for surface and interface characterization. Volume 3 presents the great progress achieved in precise synthetic polymerization techniques for vinyl monomers to control macromolecular architecture: the development of metallocene and post-metallocene catalysis for olefin polymerization, new ionic polymerization procedures, and atom transfer radical polymerization, nitroxide mediated polymerization, and reversible addition-fragmentation chain transfer systems as the most often used controlled/living radical polymerization methods. Volume 4 is devoted to kinetics, mechanisms and applications of ring opening polymerization of heterocyclic monomers and cycloolefins (ROMP), as well as to various less common polymerization techniques. Polycondensation and non-chain polymerizations, including dendrimer synthesis and various "click" procedures, are covered in Volume 5. Volume 6 focuses on several aspects of controlled macromolecular architectures and soft nano-objects including hybrids and bioconjugates. Many of the achievements would have not been possible without new characterization techniques like AFM that allowed direct imaging of single molecules and nano-objects with a precision available only recently. An entirely new aspect in polymer science is based on the combination of bottom-up methods such as polymer synthesis and molecularly programmed self-assembly with top-down structuring such as lithography and surface templating, as presented in Volume 7. It encompasses polymer and nanoparticle assembly in bulk and under confined conditions or influenced by an external field, including thin films, inorganic-organic hybrids, or nanofibers. Volume 8 expands these concepts focusing on applications in advanced technologies, e.g. in electronic industry and centers on combination with top down approach and functional properties like conductivity. Another type of functionality that is of rapidly increasing importance in polymer science is introduced in volume 9. It deals with various aspects of polymers in biology and medicine, including the response of living cells and tissue to the contact with biofunctional particles and surfaces. The last volume is devoted to the scope and potential provided by environmentally benign and green polymers, as well as energy-related polymers. They discuss new technologies needed for a sustainable economy in our world of limited resources. Provides broad and in-depth coverage of all aspects of polymer science from synthesis/polymerization, properties, and characterization methods and techniques to nanostructures, sustainability and energy, and biomedical uses of polymers Provides a definitive source for those entering or researching in this area by integrating the multidisciplinary aspects of the science into one unique, up-to-date reference work Electronic version has complete cross-referencing and multi-media components Volume editors are world experts in their field (including a Nobel Prize winner)
Book Synopsis Lectures On Thermodynamics And Statistical Mechanics - Proceedings Of The Xxii Winter Meeting On Statistical Physics by : M Lopez De Haro
Download or read book Lectures On Thermodynamics And Statistical Mechanics - Proceedings Of The Xxii Winter Meeting On Statistical Physics written by M Lopez De Haro and published by World Scientific. This book was released on 1994-05-16 with total page 266 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume of proceedings of the XXII Winter Meeting on Statistical Physics provides an overview of the subjects of current interest in statistical physics. Topics discussed include analytical as well as computer studies of the equilibrium properties of fluids, electrolytes, dense polymer systems and colloidal mixtures, proton transfer dynamics, chaos in cellular automata, sandpile physics and avalanches, ballistic aggregation and the electric microfield in a plasma.
Book Synopsis Numerical Simulation in Molecular Dynamics by : Michael Griebel
Download or read book Numerical Simulation in Molecular Dynamics written by Michael Griebel and published by Springer Science & Business Media. This book was released on 2007-08-16 with total page 472 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book details the necessary numerical methods, the theoretical background and foundations and the techniques involved in creating computer particle models, including linked-cell method, SPME-method, tree codes, amd multipol technique. It illustrates modeling, discretization, algorithms and their parallel implementation with MPI on computer systems with distributed memory. The text offers step-by-step explanations of numerical simulation, providing illustrative code examples. With the description of the algorithms and the presentation of the results of various simulations from fields such as material science, nanotechnology, biochemistry and astrophysics, the reader of this book will learn how to write programs capable of running successful experiments for molecular dynamics.
Book Synopsis Encyclopedia of Microfluidics and Nanofluidics by : Dongqing Li
Download or read book Encyclopedia of Microfluidics and Nanofluidics written by Dongqing Li and published by Springer Science & Business Media. This book was released on 2008-08-06 with total page 2242 pages. Available in PDF, EPUB and Kindle. Book excerpt: Covering all aspects of transport phenomena on the nano- and micro-scale, this encyclopedia features over 750 entries in three alphabetically-arranged volumes including the most up-to-date research, insights, and applied techniques across all areas. Coverage includes electrical double-layers, optofluidics, DNC lab-on-a-chip, nanosensors, and more.
