Liquid/liquid interface in periodic boundary condition
- 1. Univ Montpellier, ICSM, CEA, CNRS, ENSCM, Marcoule, (France)
- 2. Univ Montpellier, DMRC, LILA, CEA, DES, ISEC, Marcoule, (France)
Description
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. (authors)
Additional details
Identifiers
- DOI
- 10.1039/d0cp04629a;
Publishing Information
- Journal Title
- Physical Chemistry Chemical Physics. PCCP (Print)
- Journal Volume
- 23
- Journal Issue
- no.2
- Journal Page Range
- p. 101039.1-101039.10
- ISSN
- 1463-9076
INIS
- Country of Publication
- United States
- Country of Input or Organization
- France
- INIS RN
- 55070561
- Subject category
- S75: CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; S97: MATHEMATICAL METHODS AND COMPUTING;
- Descriptors DEI
- BOUNDARY CONDITIONS; CYLINDRICAL CONFIGURATION; ELONGATION; GEOMETRY; HEPTANE; INTERFACES; LIQUIDS; MOLECULAR DYNAMICS METHOD; PERIODICITY; PHASE DIAGRAMS; PHASE STUDIES; SIMULATION; SPHERICAL CONFIGURATION; SURFACE TENSION; SURFACES
- Descriptors DEC
- ALKANES; CALCULATION METHODS; CONFIGURATION; DEFORMATION; DIAGRAMS; FLUIDS; HYDROCARBONS; INFORMATION; MATHEMATICS; ORGANIC COMPOUNDS; SURFACE PROPERTIES; VARIATIONS
Optional Information
- Notes
- 74 refs.