Surface free energy calculation of the solid–fluid interfaces from molecular simulation
Source abstract
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.
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Research context
OpenAlex topics: nanoparticles nucleation surface interactions · Phase Equilibria and Thermodynamics · Spectroscopy and Quantum Chemical Studies
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Univ Paris-East Creteil, CNRS, ICMPE (UMR 7182) , 2 rue Henri Dunant, Thiais F-94320, France and , 35042 Rennes, France
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
Funding
Agence Nationale de la Recherche
References (54)
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