【作者】 余英哲； 陈俐吭； 李健博； 张敏华；

【Author】 Yu Yingzhe;Chen Lihang;Li Jianbo;Zhang Minhua;Key Laboratory for Green Synthesis and Conversion of China Education Department,R&D Center for Petrochemical Technology,Tianjin University;Collaborative Innovation Center of Chemical Science and Engineering;

【机构】 天津大学石油化工技术开发中心绿色合成与转化教育部重点实验室； 天津化学化工协同创新中心；

【摘要】 基于GCMC原理,采用分子模拟方法研究了50K、77K和100K温度下,氮气、氩气、氧气在ZSM-5分子筛上的等温吸附变化规律。结果表明:三种气体的吸附等温线在压力较低的区间,曲线较陡峭,吸附量随压力的增高而迅速增加;压力较高的区间,曲线较平缓,吸附量随压力的增高而缓慢增加,出现吸附饱和现象;吸附量随温度的升高而减小。为了验证GCMC方法的可靠性,本课题进行了试验与模拟吸附结果的比较。研究发现,三种气体在ZSM-5分子筛上的吸附符合Langmuir型吸附,气体吸附的模拟与试验有10%左右的偏差。通过加入逸度系数、结晶度的修正,模拟与试验结果之间的偏差有所减小。更多还原

【Abstract】 At the temperature of 50 K, 77 K and 100 K, the adsorption isotherms of nitrogen, argon, and oxygen on ZSM-5 zeolite have been studied by the simulation based on the GCMC method. It is found that the adsorbed quantity of nitrogen, argon and oxygen on ZSM-5 zeolite increases sharply with the increased pressure when the pressure is low, and the adsorbed quantity of them increases slightly, even does not increase because of saturation when the pressure is high. It is found that the adsorbed quantity of nitrogen, argon, and oxygen on ZSM-5 zeolite decreases with the increased temperature. The forcefields of COMPASS and UNIVERSAL are used respectively to calculate these isotherms. It is found that conclusions from the two forcefields are in accord with each other. The comparison between simulations and experiments has been carried out in order to validate the reliability of GCMC.method. In the nitrogen, argon, and oxygen adsorption systems, the deviation between simulations and experiments is about10%, and the cause for this deviation has been explored, i. e., the impurity and fugacity coefficient of sorbates, and the crystallinity,impurity and cations of ZSM-5 zeolite crystal may result in the deviaton.更多还原