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Computer Simulation of Adsorption Behavior of Active Carbon Pores

In this paper, adsorption of methane in actived carbon pores has been simulated by using the grand canonical ensemble Monte Carlo (GCMC) method. In the simulation, the slit pore model is used for describe the actived carbon pores, Lennard-Jones(LJ) potential is used for represent the fluid-fluid interaction, and the 10-4-3 potential is used for represent the interaction between fluid molecules and a slit carbon wall. Firstly, adsorption isotherms of methane in slit pores with various pore sizes are simulated, and compare with the data of references, 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.