Surface free energy calculation of the solid–fluid interfaces from molecular simulation

Author:

Ghoufi Aziz12ORCID

Affiliation:

1. Univ Paris-East Creteil, CNRS, ICMPE (UMR 7182) , 2 rue Henri Dunant, Thiais F-94320, France and , 35042 Rennes, France

2. Institut de Physique de Rennes, IPR, CNRS-Université de Rennes 1, UMR CNRS 6251 , 2 rue Henri Dunant, Thiais F-94320, France and , 35042 Rennes, France

Abstract

In this work, I present a straightforward approach for computing surface free energy γF based on the assessment of surface internal energy (γU), avoiding the difficulty connected to the determination of the elastic contribution in the case of a solid surface. This methodology has thus been extended to the calculation of γF for the interface between the liquid–vapor phase of water, the solid–vapor interface of aluminum, the aluminum–water interface, rigid graphene–water solid–liquid interfaces, and the n-dodecane–water liquid–liquid interface.

Funder

Agence Nationale de la Recherche

Publisher

AIP Publishing

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