关键词: 蒙特卡罗模拟, 活性炭, 吸附, 巨正则系统, 一氯二氟甲烷

Adsorption behavior of monochlorodifluoromethane (R22), represented by the Stockmayer (SM) fluid, in activated carbon pores with defectives has been simulated by the grand canonical ensemble Monte Carlo (GCMC) method. The effective SM potential model and 10-4-3 model are used for the description of interactions between R22 molecules and slit carbon wall potentials, respectively. The effects of the pore width on the effective storage values have been investigated to find the optimum pore width. At the optimum pore width, the adsorption isotherms, local density profiles and the snapshots of the fluid in the proe changing with the bulk pressure and activated site density are presented. According to the characteristics of the adsorption isotherms, the physical and chemical adsorption can be distinguished clearly generating in the pore with 0.0 and 1.0 activated sites/nm^2, respectively. The effects of bulk pressure and the activated site density on the effective storage values have been simulated. As a result, the optimum pore width and reasonable operating bulk pressure for the adsorption of R22 at T=300.2K are recommended. In summary, molecular simulation of the adsorption processes aforementioned provide a theoretical basis for computational material design of adsorbents and optimizing operating conditions.

Key words: MONTECARLO SIMULATIONS, ACTIVE CARBON, ADSORPTION