微型多孔材料
平行回火
吸附
蒙特卡罗方法
碳纤维
材料科学
回火
活性炭
热力学
化学
物理化学
混合蒙特卡罗
数学
物理
复合材料
马尔科夫蒙特卡洛
统计
复合数
作者
Artur P. Terzyk,Sylwester Furmaniak,Piotr A. Gauden,Peter J. F. Harris,Jerzy Włoch,Piotr Kowalczyk
标识
DOI:10.1088/0953-8984/19/40/406208
摘要
The adsorption of gases on microporous carbons is still poorly understood, partly because the structure of these carbons is not well known. Here, a model of microporous carbons based on fullerene-like fragments is used as the basis for a theoretical study of Ar adsorption on carbon. First, a simulation box was constructed, containing a plausible arrangement of carbon fragments. Next, using a new Monte Carlo simulation algorithm, two types of carbon fragments were gradually placed into the initial structure to increase its microporosity. Thirty six different microporous carbon structures were generated in this way. Using the method proposed recently by Bhattacharya and Gubbins (BG), the micropore size distributions of the obtained carbon models and the average micropore diameters were calculated. For ten chosen structures, Ar adsorption isotherms (87 K) were simulated via the hyper-parallel tempering Monte Carlo simulation method. The isotherms obtained in this way were described by widely applied methods of microporous carbon characterisation, i.e. Nguyen and Do, Horvath-Kawazoe, high-resolution α(s) plots, adsorption potential distributions and the Dubinin-Astakhov (DA) equation. From simulated isotherms described by the DA equation, the average micropore diameters were calculated using empirical relationships proposed by different authors and they were compared with those from the BG method.
科研通智能强力驱动
Strongly Powered by AbleSci AI