FE-CLIP: A tool for the calculation of the solid–liquid interfacial free energ

Published: 7 April 2020| Version 1 | DOI: 10.17632/7gmcvftfwj.1
Contributors:
Masayuki Uranagase,
Shuji Ogata

Description

In manufacturing industries, predicting the work of adhesion between complex solid and liquid surfaces has become essential. FE-CLIP offers a routine for evaluating the work of adhesion between solid and liquid surfaces by calling a subroutine from a molecular dynamics simulation code. When FE-CLIP is applied to the solid–liquid interface, liquid molecules are separated from the solid surface according to its shape using a set of spherical potentials. This is efficient when applied to the solid surfaces with complex structures such as polymer-grafted surfaces. An adaptive scheme for updating the parameters contained in the potential and automatic refinement of integration points are introduced to facilitate the application of FE-CLIP to various solid–liquid interfaces. We applied FE-CLIP to the separation of water from a polymer-grafted gold surface to demonstrate that the proposed method gives reliable results by suppressing the variation of the free energy gradient, which is important for accurate numerical integration.

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