School of Chemical Engineering, University of Queensland, St. Lucia, Qld 4072, Australia.
J Colloid Interface Sci. 2010 Aug 15;348(2):529-36. doi: 10.1016/j.jcis.2010.05.001. Epub 2010 May 7.
We present a self-consistent Monte Carlo integration scheme to determine the accessible volume and the accessible surface area of a porous solid with known atomistic configuration. The new feature of this method is the determination of the variation of volume not only with respect to the distance from the surface (geometrical factor) but also with respect to the energy of the closest solid atom type. The variation with respect to distance gives us information about the area of the solid-fluid boundary (which is defined as one on which a spherical particle has zero solid-fluid potential energy) while the variation of the interfacial area of a contour at any distance from the surface, yields the surface curvature, for both convex and concave surfaces. On the other hand, the variation with respect to the type of solid atom yields information about the distribution of the area in terms of the heterogeneity of the surface. We illustrate our new method with a number of examples, ranging from a simple channel pore to complex solids, such as metal organic frameworks (MOF) and bundles of carbon nanotubes.
我们提出了一种自洽的蒙特卡罗积分方案，用于确定具有已知原子构型的多孔固体的可及体积和可及表面积。该方法的新特点是不仅确定体积随距离表面的变化（几何因子），还确定体积随最近固体原子类型能量的变化。距离的变化为我们提供了有关固-液边界面积的信息（定义为球形粒子在其上具有零固-液势能的边界），而在任何距离处的轮廓的界面面积的变化则产生了表面曲率，无论是凸面还是凹面。另一方面，相对于固体原子类型的变化提供了关于表面非均质性的面积分布的信息。我们用一系列示例说明了我们的新方法，从简单的通道孔到复杂的固体，如金属有机框架（MOF）和碳纳米管束。
