Coarse-Graining the Liquid鈥揕iquid Interfaces with the MARTINI Force Field: How Is the Interfacial Tension Reproduced?

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• 作者：Makha Ndao ; Julien Dev茅my ; Aziz Ghoufi ; Patrice Malfreyt
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2015
• 出版时间：August 11, 2015
• 年：2015
• 卷：11
• 期：8
• 页码：3818-3828
• 全文大小：559K
• ISSN：1549-9626

文摘

We report two-phase coarse-grained (CG) simulations of organic鈥搘ater liquid鈥搇iquid interfaces with the MARTINI force field. We discuss the ability of the CG force field to predict quantitatively the interfacial tension of alkanes鈥搘ater, benzene鈥搘ater, chloroform鈥搘ater, and alcohol鈥搘ater 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.