title: Coarse-Graining the Liquid-Liquid Interfaces with the MARTINI Force Field: How Is the Interfacial Tension Reproduced?
abstract: We report two-phase coarse-grained (CG) simulations of organic-water liquid-liquid interfaces with the MARTINI force field. We discuss the ability of the CG force field to predict quantitatively the interfacial tension of alkanes-water, benzene-water, chloroform-water, and alcohol-water systems. The performance of the prediction of the interfacial tension is evaluated through its dependence on temperature and alkane length. This study contributes to the challenging discussion about the robustness and the transferability of the MARTINI force field to interfacial properties. We have also used the distributions of the molecules along the direction normal to the interface to investigate the composition of the interfacial region and to compare the simulated densities of the coexisting phases with experiments.
authors.affiliation: Université Clermont Auvergne, Université Blaise Pascal, Institut de Chimie de Clermont-Ferrand , BP 10448, F-63000 Clermont-Ferrand, France.
authors.forename: Makha
authors.initials: M
authors.lastname: Ndao
authors.affiliation: Université Clermont Auvergne, Université Blaise Pascal, Institut de Chimie de Clermont-Ferrand , BP 10448, F-63000 Clermont-Ferrand, France.
authors.forename: Julien
authors.initials: J
authors.lastname: Devémy
authors.affiliation: Institut de Physique de Rennes, Université Rennes 1 , 35042 Rennes, France.
authors.forename: Aziz
authors.initials: A
authors.lastname: Ghoufi
authors.affiliation: Université Clermont Auvergne, Université Blaise Pascal, Institut de Chimie de Clermont-Ferrand , BP 10448, F-63000 Clermont-Ferrand, France.
authors.forename: Patrice
authors.initials: P
authors.lastname: Malfreyt
mesh_terms: D000438:Alcohols / Q000737:chemistry; D000473:Alkanes / Q000737:chemistry; D001554:Benzene / Q000737:chemistry; D002725:Chloroform / Q000737:chemistry; D056004:Molecular Dynamics Simulation; D009930:Organic Chemicals / Q000737:chemistry*; D055672:Static Electricity; D013696:Temperature; D014867:Water / Q000737:chemistry*
chemical_list: D000438:Alcohols; D000473:Alkanes; D009930:Organic Chemicals; D014867:Water; D002725:Chloroform; D001554:Benzene