关键词: 甲烷, 超临界状态, 氯化锆, 纳米相材料, 吸附, 蒙特卡罗模拟

Adsorption of supercritical methane confined in pillared zirconium chloride was simulated by suing grand canonical Monte Carlo (GCMC) method. In our simulation, a pillared zirconium chloride was modeled as a layered pillared pore with the uniform distribution of pillars. Steele's 10-4-3 potential was used for representing the interaction between Lennard-Jone methane molecule and a layered solid wall, and the sitesite interaction was also used for calculating the interaction between methane and pillares in the GCMC simulation. An effective model was developed by introducing the cross interaction parameter kfw to the ideal layered pillared model. Based on the experimental results with nitrogen at 77K, the cross interaction parameter between fluid molecule and a layered wall was determined from the simulation results that agreed well with the experimental ones. The effective parameter, kfw=0.65, was used to simulate adsorption of supercritical methane at various temperatures. The adsorption isotherms and the local density profiles of methane in pillared zirconium chloride were obtained, which indicated that the GCMC method was s useful tool for investigation of adsorption character of material.

Key words: METHANE, SUPER-CRITICAL STATE, ZIRCONIUM CHLORIDE, NANOPHASE MATERIALS, ADSORPTION, MONTECARLO SIMULATIONS