Interfacial tension of the graphene-water solid-liquid interface: how to handle the electrostatic interactions? - Université Clermont Auvergne Access content directly
Journal Articles Molecular Physics Year : 2021

Interfacial tension of the graphene-water solid-liquid interface: how to handle the electrostatic interactions?

Aziz Ghoufi
Patrice Malfreyt

Abstract

We report molecular simulations of different graphene-water interfaces. Our aim is to calculate the interfacial tension as accurately as possible for a reasonable computational time by tuning on the value of the cutoff radius and the way of calculating the electrostatic interactions. We focus on the structure of water close to the graphene surface and on the profile of the interfacial tension along the direction normal to the surface. We then compare the Ewald summation method with two versions of the Reaction Field technique in different graphene interfaces.
Fichier principal
Vignette du fichier
pub46-v4.pdf (2.32 Mo) Télécharger le fichier
Origin : Files produced by the author(s)

Dates and versions

hal-03288474 , version 1 (16-07-2021)

Licence

Attribution - NonCommercial - NoDerivatives

Identifiers

Cite

Aziz Ghoufi, Patrice Malfreyt. Interfacial tension of the graphene-water solid-liquid interface: how to handle the electrostatic interactions?. Molecular Physics, 2021, 119 (19-20), ⟨10.1080/00268976.2021.1948121⟩. ⟨hal-03288474⟩
64 View
96 Download

Altmetric

Share

Gmail Facebook Twitter LinkedIn More