乙苯和对二甲苯在ZSM-5分子筛上吸附的蒙特卡罗模拟

采用巨正则统计系综蒙特卡罗模拟方法研究了高温条件下乙苯和对二甲苯在不同硅铝比ZSM-5分子筛上的吸附行为，并结合工业样品的催化反应进行了验证。GCMC模拟结果表明：在不同硅铝比ZSM-5上乙苯的吸附能均高于对二甲苯，乙苯和对二甲苯的吸附位在两种孔道的交叉处，随Al含量的增加，吸附状态多样化；温度623 K下，压力在200 kPa左右时吸附量已达到平稳。催化反应评价结果表明，乙苯生成苯的反应比对二甲苯生成甲苯的反应更容易进行，与吸附扩散的规律一致。

RESEARCH ON ADSORPTION OF ETHYLBENZENE AND PARA-XYLENE ON ZSM-5 ZEOLITE BY MONTE CARLO SIMULATION

The adsorption behavior of ethylbenzene and p-xylene on ZSM-5 zeolites with different Si-Al ratio was studied by using the macro-canonical statistics ensemble Monte Carlo simulation method and verified by the catalytic reaction of industrial samples. GCMC simulation showed that the adsorption energy of EB is higher than that of PX on different ZSM-5 zeolites. EB and PX were adsorped mainly at the intersection of the two channels of the zeolites. With increasing Al content, the adsorption states are diverse. The adsorption quantity reaches a platform at 200kPa and 623K. It was shown by the catalytic experiments that the reaction of ethylbenzene to benzene is much easier than that of PX to toluene, which is consistent with the adsorption trend by GCMC.