Computer Simulation of Liquids

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

Publisher: Oxford University Press

ISBN: 9780198556459

Category: History

Page: 385

View: 7079


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: 2669


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.

Chemie für Ingenieure

Author: Detlev Forst,Maximilian Kolb,Helmut Roßwag

Publisher: Springer-Verlag

ISBN: 3662006545

Category: Science

Page: N.A

View: 7242


Dieses Lehrbuch versucht, allen ingenieurwissenschaftlichen Fachrichtungen gerecht zu werden. Die Themen Werkstoffkunde, Halbleiter, Wasserchemie, Elektrochemie, Umweltschutz und Energie sind u.a. inhaltliche Schwerpunkte. Die wichtigen Industrieprodukte und -bereiche Schwefelsäure, Luftflüssigung, Ethylen und Erdöl, Kalk, Ammoniak, Natronlauge und Chlor sind als Beispiele chemisch-technischer Prozesse mit einbezogen. Übungen mit Lösungen dienen der Vertiefung des Lehrstoffs.

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: 888


Molecular Simulation of Fluids

Author: Richard J. Sadus

Publisher: Elsevier

ISBN: 9780444510822

Category: Computers

Page: 552

View: 912


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

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: 6267


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.

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: 2519


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 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: 2840


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 Simulation of Biomolecular Systems

Theoretical and Experimental Applications

Author: Tony Wilkinson

Publisher: Springer Science & Business Media

ISBN: 9789072199256

Category: Science

Page: 618

View: 9215


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 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: 2546


Computer Simulation in Chemical Physics contains the proceedings of a NATO Advanced Study Institute held at CORISA, Alghero, Sardinia, in September 1992.

Computer Simulation Using Particles

Author: R.W Hockney,J.W Eastwood

Publisher: CRC Press

ISBN: 9781439822050

Category: Science

Page: 540

View: 5681


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.

Theory and Simulation of Hard-Sphere Fluids and Related Systems

Author: Angel Mulero

Publisher: Springer

ISBN: 3540787674

Category: Science

Page: 546

View: 2910


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

Author: D. C. Rapaport

Publisher: Cambridge University Press

ISBN: 9780521825689

Category: Science

Page: 549

View: 9532


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.

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: 7421


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.