活性炭孔吸附过程的巨正则系综Monte Carlo模拟

Grand Canonical Ensemble Monte Carlo Simulation of Adsorption Behavior of Active Carbon Pores

利用巨正则系综Monte Carlo(GCMC)方法模拟活性炭孔的吸附行为.模拟中,采用狭缝孔模型表征活性炭孔,采用Lennard-Jones(LJ)势能模型描述流体分子之间的相互作用,采用10-4-3势能模型描述流体分子与狭缝炭孔墙之间的相互作用.首先模拟了甲烷在狭缝孔中的吸附,并将模拟结果与已有结果进行比较,结果表明本文的模拟方法及编制的程序可行.在此基础上,模拟了氙气在狭缝孔中的吸附,给出了不同孔径狭缝孔的吸附等温线,并给出了一定条件下狭缝孔吸附氙气的最佳孔径.

In this paper, adsorption behavior of active carbon pores has been simulated by using the grand canonical ensemble Monte Carlo （GCMC） method. In the simulation, the slit pore model is used to describe the active carbon pores, Lennard-Jones （LJ）potential is used for representing the fluid-fluid interaction, and the 10-4-3 potential is used for representing the interaction between fluid molecules and a slit carbon wall. Firstly, the adsorption of methane in slit pores is simulated, and the simulation results are in good agreement with data from references. Then, the adsorption of xenon in various slit pores is simulated. Adsorption isotherms of xenon in slit pores with different pore width are presented, and the best slit pore width of the adsorption of xenon is recommended under certain conditions.