Opletal G, Petersen T C, Snook I K, McCulloch D G
Applied Physics, School of Applied Sciences, RMIT University, G.P.O. Box 2476V, Melbourne 3001, Australia.
J Chem Phys. 2007 Jun 7;126(21):214705. doi: 10.1063/1.2743029.
Porous solids are very important from a scientific point of view as they provide a medium in which to study the behavior of confined fluids. Although some porous solids have a well defined pore geometry such as zeolites, many porous solids lack crystalline order and are usually described as amorphous. The description of the pore geometry in such structures is very difficult. The authors develop a modeling approach using a Monte Carlo algorithm to simulate porosity within amorphous systems based on constraints for the internal volume and surface area. To illustrate this approach, a model of microporous amorphous silicon is presented. Structural aspects of the porous model are then compared against hybrid reverse Monte Carlo simulations of nonporous amorphous silicon and published results from the literature. It is found that coordination defects are predominately located at the pore surface walls.
从科学的角度来看，多孔固体非常重要，因为它们提供了一个研究受限流体行为的介质。尽管一些多孔固体具有明确的孔隙几何结构，如沸石，但许多多孔固体缺乏晶体有序性，通常被描述为无定形。在这种结构中描述孔隙几何结构非常困难。作者开发了一种建模方法，使用蒙特卡罗算法，基于内部体积和表面积的约束来模拟无定形系统中的孔隙率。为了说明这种方法，给出了一个微孔无定形硅的模型。然后将多孔模型的结构方面与无孔无定形硅的混合反向蒙特卡罗模拟以及文献中公布的结果进行比较。结果发现，配位缺陷主要位于孔表面壁上。
