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Title: Nudged elastic band calculation of the binding potential for liquids at interfaces
Authors: Buller, Oleg
Tewes, Walter
Archer, Andrew J.
Heuer, Andreas
Thiele, Uwe
Gurevich, Svetlana V.
Keywords: Binding potential
Interface Hamiltonian
Issue Date: 2017
Citation: BULLER, O. ...et al., 2017. Nudged elastic band calculation of the binding potential for liquids at interfaces. The Journal of Chemical Physics, 147 (2), 024701.
Abstract: The wetting behavior of a liquid on solid substrates is governed by the nature of the effective interaction between the liquid-gas and the solid-liquid interfaces, which is described by the binding or wetting potential $g(h)$ which is an excess free energy per unit area that depends on the liquid film height $h$. Given a microscopic theory for the liquid, to determine $g(h)$ one must calculate the free energy for liquid films of any given value of $h$; i.e. one needs to create and analyze out-of-equilibrium states, since at equilibrium there is a unique value of $h$, specified by the temperature and chemical potential of the surrounding gas. Here we introduce a Nudged Elastic Band (NEB) approach to calculate $g(h)$ and illustrate the method by applying it in conjunction with a microscopic lattice density functional theory for the liquid. We show too that the NEB results are identical to those obtained with an established method based on using a fictitious additional potential to stabilize the non-equilibrium states. The advantages of the NEB approach are discussed.
Description: This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. The following article appeared in The Journal of Chemical Physics and may be found at http://dx.doi.org/10.1063/1.4990702.
Sponsor: This work was supported by the Deutsche Forschungs-gemeinschaft within the Transregional Collaborative Research Center TRR 61
Version: Published
DOI: 10.1063/1.4990702
URI: https://dspace.lboro.ac.uk/2134/25698
Publisher Link: http://dx.doi.org/10.1063/1.4990702
ISSN: 0021-9606
Appears in Collections:Published Articles (Maths)

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