高等学校化学学报2001，Vol.22Issue(2)：230-233,4.
芳香类化合物在ITQ-1分子筛中吸附特性的蒙特卡罗模拟
Adsorption of Some Aromatic Compounds in ITQ-1 Zeolite: Grand Canonical Monte Carlo Simulations
摘要
Abstract
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.关键词
巨正则统计系综蒙特卡罗模拟/GCMC/ITQ-1分子筛/吸附分类
化学化工引用本文复制引用
侯廷军,朱丽荔,徐筱杰,计明娟,叶学其..芳香类化合物在ITQ-1分子筛中吸附特性的蒙特卡罗模拟[J].高等学校化学学报,2001,22(2):230-233,4.基金项目
国家自然科学基金 （）
