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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 119, 2021 - Issue 19-20: Special Issue in honour of Michael L. Klein FRS
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Klein Special Issue

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

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Article: e1948121 | Received 09 Dec 2020, Accepted 21 Jun 2021, Published online: 12 Jul 2021
 

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 cut-off 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.

GRAPHICAL ABSTRACT

Disclosure statement

No potential conflict of interest was reported by the author(s).

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