芳香类化合物在ITQ-1分子筛中吸附特性的蒙特卡罗模拟

用巨正则统计系综蒙特卡罗模拟研究了苯、甲苯以及间二甲苯分子在ITQ-1分子筛中的吸附特性.从这3种分子的粒子分布云图上,可发现分子的扩散和吸附主要在十二元环超笼内发生,在十元环通道内的吸附和扩散则相对较难.从一系列不同压力下的蒙特卡罗模拟还预测了3种分子的吸附等温线,预测结果与实验结果相符.这3种分子在一定压力下,都可通过十元环通道或连接十二元环超笼的十元环窗口到达分子筛孔道内部,达到较好的吸附平衡状态.

Adsorption of Some Aromatic Compounds in ITQ-1 Zeolite: Grand Canonical Monte Carlo Simulations

The sdsorption behavior of benzene, toluene and m-xylene in ITQ-1 zeolite has been studied by using grand canonical Monte Carlo (GCMC) simulations. The mass clouds of the studied sorbate molecules indicate that the diffusion and adsorption of sorbate molecules mainly occur in 12-MW cavities, while the diffusion and migration in 10-MR channels seem to be more difficult. A series of calculations have been performed to predict the adsorption isotherms of those molecules at 315 K and 0—1.4 kPa, and the results coincide well with the results from experiments of a series of aromatic compounds. The GCMC simulations and experimental results reveal that at a certain pressure and temperature, all the studied molecules can migrate through 10-MR channels and 10-MR windows systems interconnecting 12-MR supercages and reach the adsorption equilibrium.