Issue 2, 2021

Liquid/liquid interface in periodic boundary condition

Abstract

We study how surface phenomena can change the interface geometry in liquid–liquid two-phase systems with periodic boundary conditions. Without any curvature effect on surface tension, planar (slab), cylindrical, and spherical structures are successively obtained as a function of the total composition and elongation of the box, in accordance with molecular dynamics simulations for a water/heptane system. The curvature effects described by Tolman relationship desymmetrize the phase diagram by stabilizing a concavity but it leads to inconsistencies with high curvature. Helfrich model partially resolves this and predicts the possible presence of shells reflecting a frustrated system.

Graphical abstract: Liquid/liquid interface in periodic boundary condition

Supplementary files

Article information

Article type
Paper
Submitted
02 Sep 2020
Accepted
27 Nov 2020
First published
07 Dec 2020

Phys. Chem. Chem. Phys., 2021,23, 1178-1187

Liquid/liquid interface in periodic boundary condition

M. Vatin, M. Duvail, P. Guilbaud and J. Dufrêche, Phys. Chem. Chem. Phys., 2021, 23, 1178 DOI: 10.1039/D0CP04629A

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