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Computer simulation of liquids

Author: M P Allen; D J Tildesley
Publisher: Oxford : Oxford University Press, 2017. ©2017
Edition/Format:   eBook : Document : English : Second editionView all editions and formats
Summary:
This work provides a practical guide to molecular dynamics and Monte Carlo simulation techniques used in the modelling of simple and complex liquids.
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Genre/Form: Electronic books
Electronic book
Additional Physical Format: Print version:
Allen, M. P.
Computer simulation of liquids.
Oxford, United Kingdom : Oxford University Press, 2017
(DLC) 2017936745
(OCoLC)975129271
Material Type: Document, Internet resource
Document Type: Internet Resource, Computer File
All Authors / Contributors: M P Allen; D J Tildesley
ISBN: 0192524704 9780192524706 9780191841439 9780198803201 0198803206 0191841439
OCLC Number: 1001728316
Description: 1 online resource.
Contents: Cover; Preface; Contents; 1 Introduction; 1.1 A short history of computer simulation; 1.2 Computer simulation: motivation and applications; 1.3 Model systems and interaction potentials; 1.4 Constructing an intermolecular potential from first principles; 1.5 Force fields; 1.6 Studying small systems; 2 Statistical mechanics; 2.1 Sampling from ensembles; 2.2 Common statistical ensembles; 2.3 Transforming between ensembles; 2.4 Simple thermodynamic averages; 2.5 Fluctuations; 2.6 Structural quantities; 2.7 Time correlation functions and transport coefficients; 2.8 Long-range corrections. 2.9 Quantum corrections2.10 Constraints; 2.11 Landau free energy; 2.12 Inhomogeneous systems; 2.13 Fluid membranes; 2.14 Liquid crystals; 3 Molecular dynamics; 3.1 Equations of motion for atomic systems; 3.2 Finite-difference methods; 3.3 Molecular dynamics of rigid non-spherical bodies; 3.4 Constraint dynamics; 3.5 Multiple-timestep algorithms; 3.6 Checks on accuracy; 3.7 Molecular dynamics of hard particles; 3.8 Constant-temperature molecular dynamics; 3.9 Constant-pressure molecular dynamics; 3.10 Grand canonical molecular dynamics; 3.11 Molecular dynamics of polarizable systems. 4 Monte Carlo methods4.1 Introduction; 4.2 Monte Carlo integration; 4.3 Importance sampling; 4.4 The Metropolis method; 4.5 Isothermal-isobaric Monte Carlo; 4.6 Grand canonical Monte Carlo; 4.7 Semi-grand Monte Carlo; 4.8 Molecular liquids; 4.9 Parallel tempering; 4.10 Other ensembles; 5 Some tricks of the trade; 5.1 Introduction; 5.2 The heart of the matter; 5.3 Neighbour lists; 5.4 Non-bonded interactions and multiple timesteps; 5.5 When the dust has settled; 5.6 Starting up; 5.7 Organization of the simulation; 5.8 Checks on self-consistency; 6 Long-range forces; 6.1 Introduction. 6.2 The Ewald sum6.3 The particle-particle particle-mesh method; 6.4 Spherical truncation; 6.5 Reaction field; 6.6 Fast multipole methods; 6.7 The multilevel summation method; 6.8 Maxwell equation molecular dynamics; 6.9 Long-range potentials in slab geometry; 6.10 Which scheme to use?; 7 Parallel simulation; 7.1 Introduction; 7.2 Parallel loops; 7.3 Parallel replica exchange; 7.4 Parallel domain decomposition; 7.5 Parallel constraints; 8 How to analyse the results; 8.1 Introduction; 8.2 Liquid structure; 8.3 Time correlation functions; 8.4 Estimating errors; 8.5 Correcting the results. 9 Advanced Monte Carlo methods9.1 Introduction; 9.2 Estimation of the free energy; 9.3 Smarter Monte Carlo; 9.4 Simulation of phase equilibria; 9.5 Reactive Monte Carlo; 10 Rare event simulation; 10.1 Introduction; 10.2 Transition state approximation; 10.3 Bennett-Chandler approach; 10.4 Identifying reaction coordinates and paths; 10.5 Transition path sampling; 10.6 Forward flux and transition interface sampling; 10.7 Conclusions; 11 Nonequilibrium molecular dynamics; 11.1 Introduction; 11.2 Spatially oscillating perturbations; 11.3 Spatially homogeneous perturbations.
Responsibility: Michael P. Allen and Dominic J. Tildesley.

Abstract:

This is the second edition of a widely used practical guide to computer simulations of liquids. The technique uses a model for the way molecules interact, to predict how large numbers of them behave  Read more...

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This new edition is a welcome update and has kept the strengths of the first edition and been thoroughly refreshed and expanded for the modern age. Whilst there is now much more competition for a Read more...

 
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