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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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Nonequilibrium molecular dynamics

Nonequilibrium molecular dynamics

(p.355) 11 Nonequilibrium molecular dynamics
Computer Simulation of Liquids

Michael P. Allen

Dominic J. Tildesley

Oxford University Press

This chapter explains some of the fundamental issues associated with applying perturbations to a molecular dynamics simulation, along with practical details of methods for studying systems out of equilibrium. The main emphasis is on fluid flow and viscosity measurements. Spatially homogeneous perturbations are described to study shear and extensional flow. Non-equilibrium methods are applied to the study of heat flow and the calculation of the thermal conductivity. Issues of thermostatting, and the modelling of surface-fluid interactions for inhomogeneous systems, are discussed. The measurement of free energy changes through non-equilibrium work expressions such as those of Jarzynski and Crooks is also explained.

Keywords:   Non-equilibrium, shear-flow, heat-flow, slip-length, friction-coefficient, Jarzynski-relation, Crooks-relation, shear-viscosity, thermal-conductivity

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