Computation of interfacial properties via grand canonical transition matrix Monte Carlo simulation
Computation of interfacial properties via grand canonical transition matrix Monte Carlo simulation
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DOI：
10.1063/1.2812285
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发表时间：
2008-01-07
影响因子：
4.4
通讯作者：
Errington, Jeffrey R.
中科院分区：
文献类型：
--
作者：
Grzelak, Eric M.;Errington, Jeffrey R.
我们研究了两种基于自由能的方法来研究与固体基质接触的流体的润湿特性。第一种方法的应用涉及检查流体在单个基底上的吸附行为，而第二种技术需要研究限制在两个平行基底之间的系统的特性。这两种技术都依赖于系统表面自由能的密度依赖性的计算和分析，并提供部分润湿状态下基底-流体组合的接触角以及固-汽和固-液界面张力。采用大正则转移矩阵蒙特卡罗模拟来获得所需的自由能曲线。这项工作中检查的方法是通用的，适用于广泛的分子系统。我们通过计算原子流体与面心立方晶体相互作用的两个系统的界面特性来探讨这些方法的性能。对于所研究的两个系统，我们发现我们的结果与通过界面张力的机械定义获得的结果非常一致。 (c) 2008 年美国物理研究所。
We examine two free-energy-based methods for studying the wetting properties of a fluid in contact with a solid substrate. Application of the first approach involves examination of the adsorption behavior of a fluid at a single substrate, while the second technique requires investigation of the properties of a system confined between two parallel substrates. Both of the techniques rely upon computation and analysis of the density dependence of a system's surface free energy and provide the contact angle and solid-vapor and solid-liquid interfacial tensions for substrate-fluid combinations within the partial wetting regime. Grand canonical transition matrix Monte Carlo simulation is used to obtain the required free-energy curves. The methods examined within this work are general and are applicable to a wide range of molecular systems. We probe the performance of the methods by computing the interfacial properties for two systems in which an atomistic fluid interacts with a fcc crystal. For both of the systems studied we find good agreement between our results and those obtained via the mechanical definition of the interfacial tension. (c) 2008 American Institute of Physics.