Nudged elastic band calculation of the binding potential for liquids at interfaces

作者：Buller Oleg; Tewes Walter; Archer Andrew J^*; Heuer Andreas; Thiele Uwe; Gurevich Svetlana V

来源：Journal of Chemical Physics, 2017, 147(2): 024701.

DOI：10.1063/1.4990702

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 also show 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. Published by AIP Publishing.

• 出版日期2017-7-14