Monte Carlo Simulation Of Adsorption Behavior Of Micropores Carbon Materials

Adsorption behavior of micropores carbon materials have been a hot topic ofinvestigations, because micropores carbon materials possess pores ranging frommolecular sizes up to several dozens nanometers and they exhibit a large adsorptioncapacity. The adsorption experiment can be used to measure and analyze theadsorption on macroscopy, but Cannot be used to describe the microscopic processesof adsorption. In this paper, adsorption behavior of active carbon and single-walledcarbon nanotube (SWNT) has been simulated by using the grand canonical ensembleMonte Carlo (GCMC) method. The simulation not only can provide the informationof adsorption microscopic processes, but also can provide the guidance for theexploitation of carbon adsorbent.In this paper, the current research works on active carbon and SWNT areintroduced. At the same time the contents and methods of this paper are introduced.Secondly, adsorption behavior of active carbon has been simulated. In thesimulation, the slit pore model is used to describe the active carbon pores,Lennard-Jones(LJ)potential is used to represent the fluid-fluid interaction, and the10-4-3 potential is used to represent the interaction between fluid molecules and aslit carbon wall. The adsorption of methane in slit pores is simulated, and thesimulation results are consistent with references. Based on the simulation, theinfluences of pressures, temperatures and pore widths of slit pores on adsorptionamount are discussed. And the adsorption of xenon in various slit pores is furthersimulated. Adsorption isotherms of xenon in slit pores with different pore widths areobtained. The best slit pore width of the adsorption of xenon is recommended undercertain conditions, and the reasons of formation of the best slit pore width areanalyzed.Thirdly, adsorption behavior of SWNT has been simulated. In the simulation,Lennard-Jones (LJ) potential is used to represent the fluid-fluid interaction, and the potential from references is used to represent the interaction between fluid moleculesand SWNT. The potential of methane in various diameters SWNT are calculated, andthe adsorption isotherms of methane and xenon in SWNT are obtained.In this simulation, in order to simplify calculation, all variables are reduced.The periodic boundary conditions are imposed in boundary of the simulated box.Three random processes are deal with equal probability. At last, the conclusion ofthis paper and the suggestion about further study are given.