中文摘要：

采用巨正则统计系综蒙特卡罗模拟方法研究了不同温度、不同吸附方式下，ZSM-5型分子筛上氯乙酸和二氯乙酸分子的吸附行为。由分子筛内吸附质粒子云分布可知，氯乙酸和二氯乙酸分子主要吸附在12元环超笼内，仅有少数氯乙酸可以吸附在十元环孔道内。相同条件下，氯乙酸吸附量大于二氯乙酸吸附量。另外，由吸附相互作用能分布来看，氯乙酸与分子筛之间相互作用能要高于二氯乙酸与分子筛之间的相互作用能，这就使二氯乙酸分子吸附相对氯乙酸分子更为稳定。在350kPa时，温度变化对两种分子吸附数量无明显影响，温度升高，其粒子云密度变大。ZSM-5分子筛上存在氯乙酸和二氯乙酸分子的竞争吸附，两种分子由于尺寸相差较小，在吸附过程中相互挤压，相互排斥，造成一部分分子进入到十元环孔道，改变了能量的最可几分布。氯乙酸与二氯乙酸在分子筛内吸附等温线的模拟结果表明，在压力大于40kPa和300kPa时，氯乙酸和二氯乙酸吸附量分别达到饱和。

英文摘要：

The adsorption behaviors of chloroacetic acid and dichloroacetic acid in ZSM-5 zeolite have been studied by grand canonical Monte Carlo （GCMC） simulations. From the mass clouds of GCMC simulations, both chloroacetic acid and dichloroacetic acid molecules mainly adsorbed in the 12-MR supercages, but chloroacetic acid could be also slightly located in the short 10-MR channel. Obviously, chloroacetic acid had higher localization than dichloroacetic acid. From the potential energy distribution, it could be seen that the potential energy of dichloroacetic acid was higher than chloroacetic acid, so chloroacetic acid could be adsorbed more steadily than chloroacetic. When the pressure was 350 kPa, the numbers of chloroacetic acid and dichloroacetic acid changed slightly as the temperature changed. When chloroacetic acid and dichloroacetic acid adsorbed in zeolite at the same time, they had competitive adsorption, the potential energy distribution could be changed obviously. The adsorption isotherms at different temperatures showed that when the pressure arrived at 40 kPa and 300 kPa, the adsorption number of the both molecules achieved saturation, respectively.