巨正则系综蒙特卡罗法研究活性炭吸附

ADSORPTION STUDIES OF ACTIVATED CARBONS BY GCEMC MOLECULAR SIMULATIONS

近年来，巨正则系综蒙特卡罗计算机模拟在研究炭素材料，特别是活性炭的吸附特性以及炭材料的结构表征和新材料设计方面得到应用。对巨正则系综蒙特卡罗法，目前在活性炭吸附特征研究中所普遍采用的活性炭微孔模型和分子与原子之间相互作用的模型进行较为详细的介绍。同时还给出了作者有关活性炭吸附氮和甲烷的基本特性的研究结果。

Grand Canonical ensemble Monte Carlo(GCEMC)molecular simulation has been applied to the study of porous carbon materials. The GCEMC method has been used to study the adsorption properties of activated carbons,characterise porous carbons and guide the design of new porous carbons. This paper introduces the GCEMC method,pore models commonly used in the simulations of adsorption on activated carbons and the fluid-fluid and the fluid- wall potential model. At the same time, some results of mtrogen and methane adsorption on activated carbons drawnfrom our own simulations are reported.