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用巨正则蒙特卡罗模拟研究了邻二甲苯和间二甲苯在 ITQ-1分子筛中的吸附特征 .模拟结果表明两种吸附质分子在分子筛骨架中的吸附特征不存在明显的差别 .从两种吸附质分子在 12员环超笼之间运动的势能曲线 ,可以说明在通过 10员环窗口时 ,邻二甲苯和间二甲苯都需要克服较大的势垒 ,但邻二甲苯需要的激发能量明显大于间二甲苯 .计算机模拟以及实验结果表明间二甲苯可以通过 10员环窗口到达分子筛的内部 ,而邻二甲苯则只能在分子筛的表面发生吸附或扩散 .
The adsorption characteristics of o-xylene and m-xylene in ITQ-1 zeolites were studied by a macroporous Monte Carlo simulation. The simulation results show that there is no significant difference in the adsorption characteristics between the two adsorbate molecules in the molecular sieve framework. The potential energy curves of the adsorbed molecules traveling between the supercages of 12-membered rings show that the o-xylene and m-xylene need to overcome the larger potential barrier when passing through the 10-member circular window, but the ortho-xylene required excitation energy Which is obviously larger than that of m-xylene.Computer simulations and experimental results show that m-xylene can reach the interior of the molecular sieve through a 10-member ring window, while ortho-xylene can only adsorb or diffuse on the surface of the molecular sieve.