Coarse-graining the liquid-liquid interfaces with the MARTINI force field : how is the interfacial tension reproduced ? - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Journal of Chemical Theory and Computation Année : 2015

Coarse-graining the liquid-liquid interfaces with the MARTINI force field : how is the interfacial tension reproduced ?

Résumé

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 force field to predict quantitatively the interfacial tension of alkanes-water, benzene-water, chloroform-water and alcohol-water systems. The performance of the prediction is evaluated through the dependence on temperature and on alkane length. This study makes contribution to the challenging discussion about the robustness and the transferability of the MARTINI force field on interfacial properties that did not belong to the experimental database during the calibration process. We have also used the distributions of the molecules along the normal to the water liquid interface to propose some explanations when the simulated interfacial tensions have shown significant deviations from experiments.
Fichier non déposé

Dates et versions

hal-01173978 , version 1 (08-07-2015)

Identifiants

Citer

Mathar Ndao, Devemy Julien, Aziz Ghoufi, Patrice Malfreyt. Coarse-graining the liquid-liquid interfaces with the MARTINI force field : how is the interfacial tension reproduced ?. Journal of Chemical Theory and Computation, 2015, 11 (8), pp.3818-3828. ⟨10.1021/acs.jctc.5b00149⟩. ⟨hal-01173978⟩
93 Consultations
0 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More