Book contents
- Frontmatter
- Contents
- List of contributors
- Foreword
- Part one GENERAL
- Part two THEORY
- Part three DATA REPRESENTATION
- Part four APPLICATION OF SELECTED METHODS
- 9 Computer Calculation
- 10 Modified Hard–Spheres Scheme
- 11 The Corresponding–States Principle: Dilute Gases
- 12 The Corresponding–States Principle: Dense Fluids
- 13 Empirical Estimation
- Part five APPLICATION TO SELECTED SUBSTANCES
- Part six DATA BANKS AND PREDICTION PACKAGES
- Index
9 - Computer Calculation
Published online by Cambridge University Press: 07 October 2009
- Frontmatter
- Contents
- List of contributors
- Foreword
- Part one GENERAL
- Part two THEORY
- Part three DATA REPRESENTATION
- Part four APPLICATION OF SELECTED METHODS
- 9 Computer Calculation
- 10 Modified Hard–Spheres Scheme
- 11 The Corresponding–States Principle: Dilute Gases
- 12 The Corresponding–States Principle: Dense Fluids
- 13 Empirical Estimation
- Part five APPLICATION TO SELECTED SUBSTANCES
- Part six DATA BANKS AND PREDICTION PACKAGES
- Index
Summary
Introduction
Dynamic processes in atomic liquids are nowadays well understood in terms of kinetic theory and computer calculations. Transport coefficients and dynamic scattering functions of liquid argon, for example, are well reflected by kinetic theories and equilibrium (MD) as well as nonequilibrium molecular dynamics (NEMD) calculations using Lennard–Jones (LJ) pair potentials.
The situation for molecular liquids like carbon dioxide, benzene or cyclohexane, is not so satisfactory. Kinetic theories are practically lacking, and few MD studies have been performed. Nonetheless, during the last ten years our understanding of the dynamics in molecular liquids has been considerably improved by equilibrium MD, as shown in Section 9.2.
Section 9.3 reviews briefly the computer simulation of liquids by NEMD and outlines how the viscosity and thermal conductivity may be evaluated. Two examples, which demonstrate how NEMD algorithms are tools to understand transport phenomena better, are given: (i) a calculation of the non–Newtonian viscosity of a simple liquid, and (ii) the density dependence of the contribution to the thermal conductivity from internal degrees of freedom.
Equilibrium molecular dynamics
Atomic liquids
The equilibrium molecular dynamics method
Given a system of N interacting particles treatable by classical statistical mechanics, the N–particle trajectory may be computed by solving numerically the equations of motion.
Molecular dynamics computations for a system of N(= 108) hard spheres were first performed by Alder and co–workers.
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- Transport Properties of FluidsTheir Correlation, Prediction and Estimation, pp. 189 - 225Publisher: Cambridge University PressPrint publication year: 1996
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