Computer Simulation Of Liquids

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Computer Simulation Of Liquids

Author : M. P. Allen
ISBN : 0198556454
Genre : History
File Size : 32.65 MB
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Computer simulation is an essential tool in studying the chemistry and physics of liquids. Simulations allow us to develop models and to test them against experimental data. This book is an introduction and practical guide to the molecular dynamics and Monte Carlo methods.
Category: History

Computer Simulation Of Liquids

Author : Michael P. Allen
ISBN : 9780198803195
Genre : Computers
File Size : 49.67 MB
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This book provides a practical guide to molecular dynamics and Monte Carlo simulation techniques used in the modelling of simple and complex liquids. Computer simulation is an essential tool in studying the chemistry and physics of condensed matter, complementing and reinforcing both experiment and theory. Simulations provide detailed information about structure and dynamics, essential to understand the many fluid systems that play a key role in our daily lives: polymers, gels, colloidal suspensions, liquid crystals, biological membranes, and glasses. The second edition of this pioneering book aims to explain how simulation programs work, how to use them, and how to interpret the results, with examples of the latest research in this rapidly evolving field. Accompanying programs in Fortran and Python provide practical, hands-on, illustrations of the ideas in the text.
Category: Computers

Computer Simulation In Chemical Physics

Author : M. P. Allen
ISBN : 0792322835
Genre : Science
File Size : 36.20 MB
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Computer Simulation in Chemical Physics contains the proceedings of a NATO Advanced Study Institute held at CORISA, Alghero, Sardinia, in September 1992.
Category: Science

Computer Simulations Of Liquid Crystals And Polymers

Author : Paolo Pasini
ISBN : 9781402027604
Genre : Science
File Size : 29.2 MB
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Liquid crystals, polymers and polymer liquid crystals are soft condensed matter systems of major technological and scientific interest. An understanding of the macroscopic properties of these complex systems and of their many and interesting peculiarities at the molecular level can nowadays only be attained using computer simulations and statistical mechanical theories. Both in the Liquid Crystal and Polymer fields a considerable amount of simulation work has been done in the last few years with various classes of models at different special resolutions, ranging from atomistic to molecular and coarse-grained lattice models. Each of the two fields has developed its own set of tools and specialized procedures and the book aims to provide a state of the art review of the computer simulation studies of polymers and liquid crystals. This is of great importance in view of a potential cross-fertilization between these connected areas which is particularly apparent for a number of experimental systems like, e.g. polymer liquid crystals and anisotropic gels where the different fields necessarily merge. An effort has been made to assess the possibilities of a coherent description of the themes that have developed independently, and to compare and extend the theoretical and computational techniques put forward in the different areas.
Category: Science

Statistical Mechanics Of Nonequilibrium Liquids

Author : Denis J. Evans
ISBN : 9781483260457
Genre : Science
File Size : 45.51 MB
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Statistical Mechanics of Nonequilibrium Liquids deals with theoretical rheology. The book discusses nonlinear response of systems and outlines the statistical mechanical theory. In discussing the framework of nonequilibrium statistical mechanics, the book explains the derivation of a nonequilibrium analogue of the Gibbsian basis for equilibrium statistical mechanics. The book reviews the linear irreversible thermodynamics, the Liouville equation, and the Irving-Kirkwood procedure. The text then explains the Green-Kubo relations used in linear transport coefficients, the linear response theory, the isothermal linear response theory, as well as the equivalence of thermostatted linear responses. The book also describes how thermostatted linear mechanical response of many-body systems can be related to equilibrium fluctuations. The text explains the procedure for calculating the linear Navier-Stokes transport coefficients through computer simulation algorithms. The book also discusses the van Kampen objection to linear response theory, the steady-state fluctuations, and the thermodynamics of steady states. The text will prove valuable for researchers in molecular chemistry, scientists, and academicians involved in advanced physics.
Category: Science

Computer Simulations In Condensed Matter From Materials To Chemical Biology

Author : Mauro Ferrario
ISBN : 9783540352846
Genre : Science
File Size : 41.37 MB
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This extensive and comprehensive collection of lectures by world-leading experts in the field introduces and reviews all relevant computer simulation methods and their applications in condensed matter systems. Volume 2 offers surveys on numerical experiments carried out for a great number of systems, ranging from materials sciences to chemical biology, including supercooled liquids, spin glasses, colloids, polymers, liquid crystals, biological membranes and folding proteins.
Category: Science

Transport Properties Of Liquids In Narrow Pores

Author : Sanjeev Sharma
ISBN : OCLC:1179685267
Genre :
File Size : 43.47 MB
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Local mechanism for flow processes through porous media transport phenomena in catalysts, fluidisation of granular materials, suspension rheology, etc., are difficult to study experimentally and are inadequately described by approximations of continuum fluid mechanics. In the present approach, molecular dynamics (I\ID) simulations of the effects of solid surfaces on the transport properties of a Lennard-Jones model liquid are desclibed. Transport properties of the model liquid have been determined from the stress correlation functions for both homogeneous liquid and in narrow pores of molecular dimensions. Viscosity profiles are defined by means of a resolution of the total stress tensor and its autocorrelation function into its auto- and cross-components of single molecules. This enables a precise definition of viscosity profiles and provides a method of determination from MD simulations of the interfacial regions. Preliminary shear viscosity profiles for liquids in periodic rectangular cavities (between two semi-infinite walls) have been obtained for both transverse and longitudinal components . Profiles of these transport coefficients have no direct experimentally accessible counterparts, but could be useful for bulk fluid mechanics predictions. Results have been obtained for (i) a hard, elastic wall-molecule interaction and (ii) a Lennard-Jones (10-4) wall. Elongational viscosities, which have not previously been investioated via MD correlation functions have also been computed for both homoceneous fluid and interfacial systems. The results are discussed in relation to current experimentation of interfacial viscosities (includina recent NEMD studies) and the continuum mechanics of flow in porous media.

Dynamics Of The Liquid State

Author : Umberto Balucani
ISBN : 9780191591211
Genre : Science
File Size : 72.6 MB
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The purpose fo this book is to present a comprehensive account of the physical concepts and theoretical approaches developed for the study of the dynamical properties of liquids (or more generally, of high-density fluids) at a microscopic level. After a discussion of the basic dynamical phenomena to be interupted, as well as of the various experimental probes, the book gradually exposes the reader to the sophisticated theoretical techniques needed for a satisfactory account of both single particle and coleective motions. The complications are faced in a stepwise fashion, with special attention to the physical content of the results. As a result of the progress achieved in the last decade, in the end a satisfactory understanding of most of the phenomena characterizing this fascinating field emerges.
Category: Science

Basic Concepts For Simple And Complex Liquids

Author : Jean-Louis Barrat
ISBN : 0521789532
Genre : Science
File Size : 34.67 MB
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Presenting a unified approach, this book focusses on the concepts and theoretical methods that are necessary for an understanding of the physics and chemistry of the fluid state. The authors do not attempt to cover the whole field in an encyclopedic manner. Instead, important ideas are presented in a concise and rigorous style, and illustrated with examples from both simple molecular liquids and more complex soft condensed matter systems such as polymers, colloids, and liquid crystals.
Category: Science

Theory And Simulation Of Hard Sphere Fluids And Related Systems

Author : Angel Mulero
ISBN : 9783540787662
Genre : Science
File Size : 49.99 MB
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Hard spheres and related objects (hard disks and mixtures of hard systems) are paradigmatic systems: indeed, they have served as a basis for the theoretical and numerical development of a number of fields, such as general liquids and fluids, amorphous solids, liquid crystals, colloids and granular matter, to name but a few. The present volume introduces and reviews some important basics and progress in the study of such systems. Their structure, thermodynamic properties, equations of state, as well as kinetic and transport properties are considered from different and complementary points of view. This book addresses graduate students, lecturers as well as researchers in statistical mechanics, physics of liquids, physical chemistry and chemical engineering.
Category: Science

New Approaches To Problems In Liquid State Theory

Author : Carlo Caccamo
ISBN : 0792356705
Genre : Science
File Size : 47.86 MB
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The theory of simple and complex fluids has made considerable recent progress, due to the emergence of new concepts and theoretical tools, and also to the availability of a large body of new experimental data on increas ingly complex systems, as well as far-reaching methodological developments in numerical simulations. This AS! aimed at providing a comprehensive overview of the most significant theoretical developments, supplemented by a few presentations of cutting-edge simulation and experimental work. The impact of the Institute in the overall landscape of Statistical Mechanics received an important recognition with its inclusion in the list of satellite events of STATPHYS20, the triennal international conference on Statistical Physics held in Paris in July 1998. These Proceedings contain the texts of the 13 Lecture Courses and 9 Invited Seminars delivered at Patti. Two clear trends emerge from these Proceedings: first, the diversity of new and unexpected theoretical results relating to classic models of liq uids, which have recently been subjected to fresh scrutiny; and secondly the parallel emergence of new concepts, models and methods, aimed at investigating complex fluids and phenomena, like the phase behaviour of fluids in pores, macromolecular assemblies, and the glass transition. Many of the new tools have their roots in traditional liquid state theory, and, in conjunction with fresh input from related fields, allow it wider applicability.
Category: Science

Introduction To Practice Of Molecular Simulation

Author : Akira Satoh
ISBN : 9780123851499
Genre : Science
File Size : 40.11 MB
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This book presents the most important and main concepts of the molecular and microsimulation techniques. It enables readers to improve their skills in developing simulation programs by providing physical problems and sample simulation programs for them to use. Provides tools to develop skills in developing simulations programs Includes sample simulation programs for the reader to use Appendix explains Fortran and C languages in simple terms to allow the non-expert to use them
Category: Science

Chemical Modelling

Author : Alan Hinchliffe
ISBN : 0854042598
Genre : Reference
File Size : 89.65 MB
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Critical literature reviews of molecular modelling, both theoretical and applied.
Category: Reference

Trends And Perspectives In Modern Computational Science

Author : George Maroulis
ISBN : 9789047418627
Genre : Mathematics
File Size : 21.69 MB
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This volume contains a collection of the lectures of the invited speakers and symposium organizers presented at the International Conference of Computational methods in Science and Engineering (ICCMSE 2006), held in Chania, Greece, October 2006. The content of the papers bears upon new developments of Computational Science pertinent to Physics, Chemistry, Biology, Medicine, Mathematics and Engineering. Molecular Science is a privileged ground for the application and evaluation of new mathematical tools and computational methods. In recent years, novelty and progress with greatest conceivable speed is common experience. This flavor of research findings carrying many consequences for distant fields is easily evidenced in the lectures collected in this volume.
Category: Mathematics