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Article Dans Une Revue Physical Chemistry Chemical Physics Année : 2021

Liquid/liquid interface in periodic boundary condition


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.
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Dates et versions

hal-03120483 , version 1 (25-01-2021)



Marin Vatin, Magali Duvail, Philippe Guilbaud, Jean-François Dufrêche. Liquid/liquid interface in periodic boundary condition. Physical Chemistry Chemical Physics, 2021, 23 (2), pp.1178-1187. ⟨10.1039/d0cp04629a⟩. ⟨hal-03120483⟩
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