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

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...

Full description

Saved in:
Bibliographic Details
Published inAIP advances Vol. 14; no. 4; pp. 045116 - 045116-14
Main Author Ghoufi, Aziz
Format Journal Article
LanguageEnglish
Published Melville American Institute of Physics 01.04.2024
American Institute of Physics- AIP Publishing LLC
AIP Publishing LLC
Subjects
Aluminum
Dodecane
Free energy
Graphene
Internal energy
Liquid-solid interfaces
Mathematical analysis
Physics
Solid surfaces
Vapor phases
Statistical thermodynamics
Liquid-vapor interface
Intermolecular forces
Thermodynamic functions
Graphene
Liquid solid interfaces
Free energy calculations
Interfacial properties
Surface energy
Molecular simulations
Online AccessGet full text
ISSN2158-3226
2158-3226
DOI10.1063/5.0188578

Cover

More Information
Summary: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.
Bibliography:ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 14
ISSN:2158-3226
2158-3226
DOI:10.1063/5.0188578