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Computer Simulation of LiquidsSecond Edition$
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Michael P. Allen and Dominic J. Tildesley

Print publication date: 2017

Print ISBN-13: 9780198803195

Published to Oxford Scholarship Online: November 2017

DOI: 10.1093/oso/9780198803195.001.0001

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(p.1) 1 Introduction
Computer Simulation of Liquids

Michael P. Allen

Dominic J. Tildesley

Oxford University Press

This chapter contains a short review of the development of computer simulation, and its place in research as a complement to experiment and theory. This is followed by an introduction to intermolecular interactions, and the way that they are modelled on a computer, complete with examples of program code. Force fields are introduced to describe the full range of interactions in atomic and molecular fluids and a number of coarsegrained models for exploring liquid-crystalline and polymer systems are also considered. The consequences of performing bulk simulations using finite-size systems are described, along with the way that these problems can be mitigated by the use of periodic boundary conditions.

Keywords:   Computer-simulation, force-field, pair-potential, periodic-boundary-conditions

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