Do D D, Herrera L F, Do H D
School of Engineering, University of Queensland, St. Lucia, QLD, Australia.
J Colloid Interface Sci. 2008 Dec 1;328(1):110-9. doi: 10.1016/j.jcis.2008.08.060. Epub 2008 Sep 5.
A simple method, based on Monte Carlo integration, is presented to derive pore size and its volume distribution for porous solids having known configuration of solid atoms. Because pores do not have any particular shape, it is important that we define the pore size in an unambiguous manner and the volume associated with each pore size. The void volume that we adopt is the one that is accessible to the center of mass of the probe particle. We test this new method with porous solids having well defined pores such as graphitic slit pores and carbon nanotubes, and then apply it to obtain the pore volume distribution of complex solids such as disordered solids, rectangular pores, defected graphitic pores, metal organic framework and zeolite.
提出了一种基于蒙特卡罗积分的简单方法，用于推导具有已知固体原子构型的多孔固体的孔径及其体积分布。由于孔隙没有任何特定形状，以明确的方式定义孔径以及与每个孔径相关的体积非常重要。我们采用的空隙体积是探针粒子质心可到达的体积。我们用具有明确孔隙的多孔固体（如石墨狭缝孔和碳纳米管）对这种新方法进行了测试，然后将其应用于获得复杂固体（如无序固体、矩形孔、有缺陷的石墨孔、金属有机框架和沸石）的孔体积分布。
