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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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Inhomogeneous fluids

Inhomogeneous fluids

(p.446) 14 Inhomogeneous fluids
Computer Simulation of Liquids

Michael P. Allen

Dominic J. Tildesley

Oxford University Press

In this chapter, the special techniques needed to simulate and calculate properties for inhomogeneous systems are presented. The estimation of surface properties, such as the interfacial tension, may be accomplished by a variety of methods, including the calculation of the stress tensor profiles, the change in the potential energy on scaling the surface area at constant volume, the observation of equilibrium capillary wave fluctuations, or direct free energy measurement by cleaving. The structure within the interface is also of interest, and ways of quantifying this are described. Practical issues such as system size, preparation of a two-phase system, and equilibration time, are discussed. Special application areas, such as liquid drops, fluid membranes, and liquid crystals, are described.

Keywords:   Surface-tension, capillary-waves, cleaving, melting, membranes, liquid-crystals, pressure-tensor, test-area-method, spherical-droplet

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