Computer Simulation of Liquids

Author: M. P. Allen,D. J. Tildesley

Publisher: Oxford University Press

ISBN: 9780198556459

Category: History

Page: 385

View: 4848


This book describes how to use computers to simulate the properties of liquids. It provides an introduction and practical guide to the molecular dynamics and Monte Carlo methods. 'The book is comprehensive, thorough and readable' Chemistry in Britain

Computer Simulation of Liquids

Second Edition

Author: Michael P. Allen,Dominic J. Tildesley

Publisher: Oxford University Press

ISBN: 0192524704

Category: Science

Page: 640

View: 8172


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.

Simulation of liquids and solids

molecular dynamics and Monte Carlo methods in statistical mechanics

Author: Giovanni Ciccotti,Daan Frenkel,Ian Ranald McDonald

Publisher: North Holland


Category: Mathematics

Page: 481

View: 1858


Computer Simulations of Liquid Crystals and Polymers

Proceedings of the NATO Advanced Research Workshop on Computational Methods for Polymers and Liquid Crystalline Polymers, Erice, Italy. 16-22 July 2003

Author: Paolo Pasini,Claudio Zannoni,Slobodan Žumer

Publisher: Springer Science & Business Media

ISBN: 1402027605

Category: Science

Page: 364

View: 5995


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.

Predictive Simulation of Semiconductor Processing

Status and Challenges

Author: Jaroslaw Dabrowski,Eicke R. Weber

Publisher: Springer Science & Business Media

ISBN: 9783540204817

Category: Technology & Engineering

Page: 490

View: 4315


Predictive Simulation of Semiconductor Processing enables researchers and developers to extend the scaling range of semiconductor devices beyond the parameter range of empirical research. It requires a thorough understanding of the basic mechanisms employed in device fabrication, such as diffusion, ion implantation, epitaxy, defect formation and annealing, and contamination. This book presents an in-depth discussion of our current understanding of key processes and identifies areas that require further work in order to achieve the goal of a comprehensive, predictive process simulation tool.

Physical Properties of Liquid Crystals

Author: George W. Gray,Volkmar Vill,Hans W. Spiess,Dietrich Demus,John W. Goodby

Publisher: John Wiley & Sons

ISBN: 3527613951

Category: Technology & Engineering

Page: 522

View: 516


This handbook is a unique compendium of knowledge on all aspects of the physics of liquid crystals. In over 500 pages it provides detailed information on the physical properties of liquid crystals as well as the recent theories and results on phase transitions, defects and textures of different types of liquid crystals. An in-depth understanding of the physical fundamentals is a prerequisite for everyone working in the field of liquid crystal research. With this book the experts as well as graduate students entering the field get all the information they need.

Statistical Mechanics of Nonequilibrium Liquids

Author: Denis J. Evans,Gary P. Morriss

Publisher: Elsevier

ISBN: 1483260453

Category: Science

Page: 316

View: 7684


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.

Dynamics of the Liquid State

Author: Umberto Balucani,Marco Zoppi

Publisher: Clarendon Press

ISBN: 0191591211

Category: Science

Page: 352

View: 2596


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.

Annual Reviews of Computational Physics III

Author: Dietrich Stauffer

Publisher: World Scientific

ISBN: 9789810225063

Category: Science

Page: 292

View: 4331


This series of books covers all areas of computational physics, collecting together reviews where a newcomer can learn about the state of the art regarding methods and results. Articles are submitted by e-mail before deadlines which are kept by the editor.Biologically motivated simulations, glasses, world-record molecular dynamics, deposition on surfaces, and hydrodynamics are discussed in this volume which ends with an explanation of elementary particle physics (QCD) and their phase transitions.

Molecular Liquids: New Perspectives in Physics and Chemistry

Author: José Teixeira

Publisher: Springer Science & Business Media

ISBN: 9401128324

Category: Science

Page: 578

View: 6614


In its combination of an advanced teaching standpoint with an emphasis on new perspectives and recent advances in the study of liquids formed by simple molecules, Molecular Liquids: New Perspectives in Physics and Chemistry provides a clear, understandable guide through the complexities of the subject. A wide range of topics is covered in the areas of intermolecular forces, statistical mechanics, the microscopic dynamics of simple liquids, thermodynamics of solutions, nonequilibrium molecular dynamics, molecular models for transport and relaxation in fluids, liquid simulations, statistical band shape theories, conformational studies, fast-exchange dynamics, and hydrogen bonding. The experimental techniques covered include: neutron scattering, X-ray diffraction, IR, Raman, NMR, quasielastic neutron scattering, and high-precision, time-resolved coherent Raman spectroscopy.

Theory and Simulation of Hard-Sphere Fluids and Related Systems

Author: Angel Mulero

Publisher: Springer Science & Business Media

ISBN: 3540787666

Category: Science

Page: 546

View: 8091


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.

Computer Simulation of Biomolecular Systems

Theoretical and Experimental Applications

Author: W.F. van Gunsteren,P.K. Weiner,A.J. Wilkinson

Publisher: Springer Science & Business Media

ISBN: 9789072199256

Category: Science

Page: 618

View: 6184


This book is the third volume in this highly successful series. Since the first volume in 1989 and the second in 1993, many exciting developments have occurred in the development of simulation techniques and their application to key biological problems such as protein folding, protein structure prediction and structure-based design, and in how, by combining experimental and theoretical approaches, very large biological systems can be studied at the molecular level. This series attempts to capture that progress. Volume 3 includes contributions that highlight developments in methodology which enable longer and more realistic simulations (e.g. multiple time steps and variable reduction techniques), a study of force fields for proteins and new force field development, a novel approach to the description of molecular shape and the use of molecular shape descriptors, the study of condensed phase chemical reactions, the use of electrostatic techniques in the study of protonation, equilibria and flexible docking studies, structure refinement using experimental data (X-ray, NMR, neutron, infrared) and theoretical methods (solvation models, normal mode analysis, MD simulations, MC lattice dynamics, and knowledge-based potentials). There are several chapters that show progress in the development of methodologies for the study of folding processes, binding affinities, and the prediction of ligand-protein complexes. The chapters, contributed by experienced researchers, many of whom are leaders in their field of study, are organised to cover developments in: simulation methodology the treatment of electrostatics protein structure refinement the combined experimental and theoretical approaches to the study of very large biological systems applications and methodology involved in the study of protein folding applications and methodology associated with structure-based design.

Soft Matter under Exogenic Impacts

Author: Sylwester J. Rzoska,Victor A. Mazur

Publisher: Springer Science & Business Media

ISBN: 1402058713

Category: Science

Page: 479

View: 5040


This book is unique in supplying a comprehensive presentation of high pressures, negative pressures, random constraints and strong electric field exogenic (external) impacts on various soft matter systems. The book is an excellent guide in this novel and still puzzling research area. The book comes as a result from the ARW NATO brainstorming discussion in Odessa, Ukraine (8-12 Oct. 2005). It contains 31 papers prepared by key specialists in the field.

New Approaches to Problems in Liquid State Theory

Inhomogeneities and Phase Separation in Simple, Complex and Quantum Fluids

Author: Carlo Caccamo,Jean-Pierre Hansen,George Stell

Publisher: Springer Science & Business Media

ISBN: 9401145644

Category: Science

Page: 521

View: 1328


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.

Introduction to Practice of Molecular Simulation

Molecular Dynamics, Monte Carlo, Brownian Dynamics, Lattice Boltzmann and Dissipative Particle Dynamics

Author: Akira Satoh

Publisher: Elsevier

ISBN: 0123851491

Category: Science

Page: 330

View: 7390


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