CO_2在H-STI分子筛中吸附的分子模拟研究  

Study on the molecular simulation of CO_2 sorption in H-STI molecular sieves

作　　者：刘艳杰[1] 王建萍[2] 孙秀云[1] 苏忠民[2] 

机构地区：[1]吉林化工学院,吉林吉林132073 [2]东北师范大学化学学院,吉林长春130024

出　　处：《东北师大学报（自然科学版）》2007年第4期102-105,共4页Journal of Northeast Normal University(Natural Science Edition)

基　　金：国家自然科学基金资助项目(20373009)

摘　　要：采用巨正则蒙特卡罗方法(GCMC)研究了CO2分子在H-STI分子筛中的吸附.计算得到的吸附热和实验温度下吸附等温曲线与实验结果吻合较好.在此基础上,进一步预测了CO2分子在H-STI分子筛中的吸附性质.The adsorption of CO2 in H-STI molecular sieves was simulated by Monte Carlo method with software Material Studio（MS） of Accelrys Inc.The simulatedadsorption isotherm and isosteric heat was in good agreement with the experimental data reported in literatures.Based on these facts,other properties of adsorption of CO2 in H-STI molecular sieves were predicted.The results may give a direction for the design in experiment and engineering of the purification of the exhaust gas containing CO2.

关 键 词：分子筛 H-STI CO2 吸附 分子模拟 

分 类 号：O641[理学—物理化学]