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huixia_03

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注册: 2011-06-03
专业: 高分子物理与高分子物理化

[求助] MS计算孔隙率

请问有谁用MS 计算孔隙率？
或者可以理解下面文献内容？
求具步骤Sample TextSample Text
After creating the zeolite structure, we computed the total accessible volume using the so-called “Connolly surface”[25] , which is the area traced out by the contact surface of the probe molecule as it freely rolls over the framework. This is also known as the solvent accessible area. We use water as the probe molecule, which is assumed to be spherical and to have a vander Waals radius of 1.4˚A. We obtained the occupied volume and free volume of 7275.50 and 3454.98˚A3
, respectively. Sothe total porous volume is 1727.49˚A3/unit cell (0.181 cm3/g),
this corresponds to a porosity of 32.2%. This computed porosityis in fair agreement with Fleys’s value of 32%（Analyzing adsorption and diffusion behaviors of ethanol/water through
silicalite membranes by molecular simulation
Jin Zhi Yang, Qing Lin Liu
∗
, Hai Tao Wang
Department of Chemical and Biochemical Engineering, College of Chemistry & Chemical Engineering, Xiamen University, Xiamen 361005, China
Received 30 September 2006; received in revised form 4 November 2006; accepted 11 December 2006
Available online 22 December 2006）

我有几个疑问 1 构建模型时，probe molecule H2O要加入体系中吗？
2 软件中 TOOL- ATOM VOLUME AND SURFACE--SETUP 中 connolly surface 中的几个参数，grid resolution , grid interval , vdw scale factor ,connolly radius 该如何设置，有什么讲究吗？

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