A Classical Density Functional Theory Study of the Neat n-Alkane/Water Interface

作者：Marshall Bennett D; Cox Kenneth R; Chapman Walter G^*

来源：Journal of Physical Chemistry C, 2012, 116(33): 17641-17649.

DOI：10.1021/jp304634w

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.

• 出版日期2012-8-23