Search Results for "computer-simulation-of-liquids"

Computer Simulation of Liquids

Computer Simulation of Liquids

  • Author: M. P. Allen,D. J. Tildesley
  • Publisher: Oxford University Press
  • ISBN: 9780198556459
  • Category: History
  • Page: 385
  • View: 3105
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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

Computer Simulation of Liquids

Second Edition

  • Author: Michael P. Allen,Dominic J. Tildesley
  • Publisher: Oxford University Press
  • ISBN: 0192524704
  • Category: Science
  • Page: 640
  • View: 8910
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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.

Computer simulation of liquids

Computer simulation of liquids

  • Author: Robert Hill Kincaid
  • Publisher: N.A
  • ISBN: N.A
  • Category: Liquid ammonia
  • Page: 282
  • View: 3480
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Simulation of liquids and solids

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
  • ISBN: N.A
  • Category: Mathematics
  • Page: 481
  • View: 6349
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Chemie für Ingenieure

Chemie für Ingenieure

Aufgaben und Lösungen

  • Author: Jan Hoinkis
  • Publisher: John Wiley & Sons
  • ISBN: 3527684573
  • Category: Science
  • Page: 196
  • View: 8533
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Der Pr?fungstrainer zum Lehrbuch "Chemie f?r Ingenieure" hilft dank praxisrelevanter Aufgaben und ausf?hrlicher L?sungen beim Bestehen von Klausuren und Pr?fungen.

Molecular Simulation of Fluids

Molecular Simulation of Fluids

  • Author: Richard J. Sadus
  • Publisher: Elsevier
  • ISBN: 9780444510822
  • Category: Computers
  • Page: 552
  • View: 1106
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The aim of this book is to examine some of the important aspects of recent progress in the use of molecular simulation for investigating fluids. It encompasses both Monte Carlo and molecular dynamic techniques providing details of theory, algorithms and implementation.

Computer Simulations of Liquid Crystals and Polymers

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: 7719
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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.

Novel Approaches to the Structure and Dynamics of Liquids: Experiments, Theories and Simulations

Novel Approaches to the Structure and Dynamics of Liquids: Experiments, Theories and Simulations

  • Author: Jannis Samios,Vladimir A. Durov
  • Publisher: Springer Science & Business Media
  • ISBN: 9781402018473
  • Category: Science
  • Page: 547
  • View: 304
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Proceedings of the NATO Advanced Study Institute, Rhodes, Greece from 6 to 15 September 2002

Computer Modelling of Fluids Polymers and Solids

Computer Modelling of Fluids Polymers and Solids

  • Author: Richard Catlow,S.C. Parker,M.P. Allen
  • Publisher: Springer Science & Business Media
  • ISBN: 9400924844
  • Category: Science
  • Page: 540
  • View: 5804
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Computer Modelling techniques have developed very rapidly during the last decade, and interact with many contemporary scientific disciplines. One of the areas of greatest activity has concerned the modelling of condensed phases, including liquids solids and amorphous systems, where simulations have been used to provide insight into basic physical processes and in more recent years to make reliable predictions of the properties of the systems simulated. Indeed the predictive role of simulations is increasingly recognised both in academic and industrial contexts. Current active areas of application include topics as diverse as the viscosity of liquids, the conformation of proteins, the behaviour of hydrogen in metals, the diffusion of molecules in porous catalysts and the properties of micelles. This book, which is based on a NATO ASI held at the University of Bath, UK, from September 5th-17th, 1988, aims to give a general survey of this field, with detailed discussions both of methodologies and of applications. The earlier chapters of the book are devoted mainly to techniques and the later ones to recent simulation studies of fluids, polymers (including biological molecules) and solids. Special attention is paid to the role of interatomic potentials which are the fundamental physical input to simulations. In addition, developments in computer hardware are considered in depth, owing to the crucial role which such developments are playing in the expansion of the horizons of computer modelling studies.

Computer Simulations in Condensed Matter: From Materials to Chemical Biology

Computer Simulations in Condensed Matter: From Materials to Chemical Biology

  • Author: Mauro Ferrario,Giovanni Ciccotti,Kurt Binder
  • Publisher: Springer
  • ISBN: 3540352732
  • Category: Science
  • Page: 712
  • View: 2483
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This comprehensive collection of lectures by leading experts in the field introduces and reviews all relevant computer simulation methods and their applications in condensed matter systems. Volume 1 is an in-depth introduction to a vast spectrum of computational techniques for statistical mechanical systems of condensed matter. Volume 2 is a collection of state-of-the-art surveys on numerical experiments carried out for a great number of systems.

Computer Simulation of Biomolecular Systems

Computer Simulation of Biomolecular Systems

Theoretical and Experimental Applications

  • Author: Tony Wilkinson
  • Publisher: Springer Science & Business Media
  • ISBN: 9789072199256
  • Category: Science
  • Page: 618
  • View: 1842
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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.

Computer Simulation Using Particles

Computer Simulation Using Particles

  • Author: R.W Hockney,J.W Eastwood
  • Publisher: CRC Press
  • ISBN: 9781439822050
  • Category: Science
  • Page: 540
  • View: 341
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Computer simulation of systems has become an important tool in scientific research and engineering design, including the simulation of systems through the motion of their constituent particles. Important examples of this are the motion of stars in galaxies, ions in hot gas plasmas, electrons in semiconductor devices, and atoms in solids and liquids. The behavior of the system is studied by programming into the computer a model of the system and then performing experiments with this model. New scientific insight is obtained by observing such computer experiments, often for controlled conditions that are not accessible in the laboratory. Computer Simulation using Particles deals with the simulation of systems by following the motion of their constituent particles. This book provides an introduction to simulation using particles based on the NGP, CIC, and P3M algorithms and the programming principles that assist with the preparations of large simulation programs based on the OLYMPUS methodology. It also includes case study examples in the fields of astrophysics, plasmas, semiconductors, and ionic solids as well as more detailed mathematical treatment of the models, such as their errors, dispersion, and optimization. This resource will help you understand how engineering design can be assisted by the ability to predict performance using the computer model before embarking on costly and time-consuming manufacture.

Computer Simulation in Chemical Physics

Computer Simulation in Chemical Physics

[proceedings of the Nato Advanced Study Institute on New Perspectives in Computer Simulation in Chemical Physics, Alghero, Sardinia, Italy. September 14-24, 1992]

  • Author: M. P. Allen,D. J. Tildesley
  • Publisher: Springer Science & Business Media
  • ISBN: 9780792322832
  • Category: Science
  • Page: 519
  • View: 9958
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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.

Computer simulation and theoretical studies of molecular liquids

Computer simulation and theoretical studies of molecular liquids

  • Author: Sohail Murad
  • Publisher: N.A
  • ISBN: N.A
  • Category: Science
  • Page: 556
  • View: 4977
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Theory and Simulation of Hard-Sphere Fluids and Related Systems

Theory and Simulation of Hard-Sphere Fluids and Related Systems

  • Author: Angel Mulero
  • Publisher: Springer
  • ISBN: 3540787674
  • Category: Science
  • Page: 546
  • View: 4678
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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.

The Art of Molecular Dynamics Simulation

The Art of Molecular Dynamics Simulation

  • Author: D. C. Rapaport
  • Publisher: Cambridge University Press
  • ISBN: 9780521825689
  • Category: Science
  • Page: 549
  • View: 2564
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The extremely powerful technique of molecular dynamics simulation involves solving the classical many-body problem in contexts relevant to the study of matter at the atomistic level. Since there is no alternative approach capable of handling this extremely broad range of problems at the required level of detail, molecular dynamics methods have proved themselves indispensable in both pure and applied research. This book, first published in 2004, is a blend of tutorial and recipe collection, providing both an introduction to the subject for beginners and a reference manual for the more experienced practitioner. It is organized as a series of case studies that take the reader through each of the steps from formulating the problem, developing the necessary software, and then using the programs to make actual measurements. The second edition of the book includes a substantial amount of new material as well as completely rewritten software.

Physik per Computer

Physik per Computer

  • Author: Wolfgang Kinzel,Georg Reents
  • Publisher: Springer
  • ISBN: 9783827400208
  • Category: Mathematical physics
  • Page: 317
  • View: 9407
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Das Gebiet Computational Physics gewinnt zunehmend an Bedeutung - auch im Physikstudium. Anhand von vierzig Beispielen aus verschiedenen Bereichen der Physik zeigen die Autoren, wie physikalische Modelle numerisch untersucht werden kAnnen. Schritt fA1/4r Schritt werden Algorithmen formuliert und Programme entwickelt, um mit ihrer Hilfe das jeweilige physikalische Problem zu "verstehen" und zu lAsen. Die Autoren behandeln Modelle aus der klassischen Physik und aus der aktuellen physikalischen Forschung; als Programmiersprachen verwenden sie Mathematica A(R) und C. Die beiliegende Diskette enthAlt alle Programme - fA1/4r den PC unter DOS auch als ausfA1/4hrbaren Code.

Computer Simulation Studies in Condensed-Matter Physics XV

Computer Simulation Studies in Condensed-Matter Physics XV

Proceedings of the Fifteenth Workshop Athens, GA, USA, March 11-15, 2002

  • Author: David P. Landau,Steven P. Lewis
  • Publisher: Springer Science & Business Media
  • ISBN: 9783540000877
  • Category: Computers
  • Page: 219
  • View: 5845
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This book is a status report. It provides a broad overview of the most recent developments in the field, spanning a wide range of topical areas in simulational condensed matter physics. These areas include recent developments in simulations of classical statistical mechanics models, electronic structure calculations, quantum simulations, and simulations of polymers. Both new physical results and novel simulational and data analysis methods are presented. Some of the highlights of this volume include detailed accounts of recent theoretical developments in electronic structure calculations, novel quantum simulation techniques and their applications to strongly interacting lattice fermion models, and a wide variety of applications of existing methods as well as novel methods in the simulation of classical statistical mechanics models, including spin glasses and polymers.