Computer Simulation of Liquids

Second Edition

Inbunden, Engelska, 2017

Av Michael P. Allen, Dominic J. Tildesley, University of Warwick and University of Bristol) Allen, Michael P. (Emeritus Professor and Visiting Fellow, Emeritus Professor and Visiting Fellow, CECAM and Ecole Polytechnique Federale de Lausanne) Tildesley, Dominic J. (Director and Titulair Professor of Chemistry, Director and Titulair Professor of Chemistry, Michael P Allen, Dominic J Tildesley

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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.

Produktinformation

Utgivningsdatum2017-06-22
Mått179 x 252 x 36 mm
Vikt1 366 g
FormatInbunden
SpråkEngelska
Antal sidor642
Upplaga2
FörlagOUP OXFORD
ISBN9780198803195

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Michael Allen obtained his first degree, and doctorate, in Chemistry at the University of Oxford. After post-doctoral positions at UCLA and Oxford, he was, in 1985, appointed Lecturer, then Reader, and finally Professor in Physics at the University of Bristol. In 2001 he became founding Director of the Centre for Scientific Computing in Warwick, where he stayed in Physics until retirement in 2014.Allen was awarded an Alexander von Humboldt Foundation Forschungspreis in 1999, visiting Mainz (University and MPI for Polymer Research). He received the 2015 Lennard-Jones award and lectureship from the Royal Society of Chemistry Statistical Mechanics and Thermodynamics Group, and the Thermodynamics Conference series.Dominic Tildesley obtained his first degree at the University of Southampton, and his doctorate in Chemistry at the University of Oxford. After post-doctoral positions at Penn State and Cornell, he was appointed Lecturer, then Reader, and Professor in Chemistry at the University of Southampton. In 1998 he became Head of Physical Sciences at Unilever Research and Development, Port Sunlight and in 2004, Chief Scientist of the Home and Personal Care Division. In 2013, he was appointed as Director of the Centre Européen de Calcul Atomique et Moleculaire at the EPFL in Switzerland. Tildesley was awarded the Marlow and Tilden medals of the Royal Society of Chemistry and a CBE for services to science, technology and business.

1: Introduction2: Statistical mechanics3: Molecular dynamics4: Monte Carlo methods5: Some tricks of the trade6: Long-range forces7: Parallel simulation8: How to analyse the results9: Advanced Monte Carlo methods10: Rare event simulation11: Nonequilibrium molecular dynamics12: Mesoscale methods13: Quantum simulations14: Inhomogeneous fluidsApp. A Computers and computer simulationApp. B Reduced unitsApp. C Calculation of forces and torquesApp. D Fourier transforms and seriesApp. E Random numbersApp. F Configurational temperature