Structures and Surface Tensions of Fluids near Solid Surfaces: An Integral Equation Theory Study

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• 作者：Mengjin Xu ; Chen Zhang ; Zhongjie Du ; Jianguo Mi
• 刊名：The Journal of Physical Chemistry B
• 出版年：2012
• 出版时间：June 7, 2012
• 年：2012
• 卷：116
• 期：22
• 页码：6514-6521
• 全文大小：459K
• 年卷期：v.116,no.22(June 7, 2012)
• ISSN：1520-5207

文摘

In this work, integral equation theory is extended to describe the structures and surface tensions of confined fluids. To improve the accuracy of the equation, a bridge function based on the fundamental measure theory is introduced. The density profiles of the confined Lennard-Jones fluids and water are calculated, which are in good agreement with simulation data. On the basis of these density profiles, the grand potentials are then calculated using the density functional approach, and the corresponding surface tensions are predicted, which reproduce the simulation data well. In particular, the contact angles of water in contact with both hydrophilic and hydrophobic walls are evaluated.