期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 116, 期 33, 页码 17641-17649出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp304634w
关键词
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资金
- Robert A. Welch Foundation [C-1241]
- National Science Foundation [CBET - 0756166]
In this work, classical density functional theory (DFT) is extended to model the n-alkane/water interface. The iSAFT density functional theory is applied to the n-alkane/water interface for even numbered alkanes. To apply the DFT, a simple parameter model is developed and all parameters are obtained from bulk property data only. It is shown that the iSAFT DFT combined with the simple parameter model yields accurate interfacial tensions, density profiles, alkane order parameters, and interfacial widths as compared to experiment and atomistic molecular dynamics simulation. A prediction of the DFT is that hexane dissolved in the water phase near the interface prefers a normal orientation to the interface.
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