摘要
用巨正则系综蒙特卡罗(GCMC)和构型偏倚蒙特卡罗(CBMC)相结合的分子模拟方法,研究了丙烷在不同硅铝比的NanZSM-5型分子筛中的吸附性质,并建立了丙烷在不同硅铝比的NanZSM-5型分子筛上的双点Langmuir等温线模型。计算结果显示,模拟结果与文献报导的实验结果相吻合,分子筛骨架上的硅铝比对丙烷的吸附量和吸附等温线无明显影响,并证实双点Langmuir等温线模型能较好地描述丙烷在不同硅铝比的NanZSM-5型分子筛上的吸附性质。
Grand Canonical Monte Carlo（GCMC） simulations and Configurational-Bias Monte Carlo（CBMC） simulations was used for investigation the adsorption properties of propane in NanZSM-5 type zeolites.The dual-site Langmuir model was applied to simulate the adsorption of propane in NanZSM-5 type zeolites.The simulated results of adsorption was in good agreement with the experiment data reported in literatures,and this indicates that ratio of zeolite framework affects the propane adsorption isotherms little and the adsorption isotherms of propane in type zeolites can be described well with the dual-site Langmuir equation.
出处
《云南化工》
CAS
2011年第6期1-5,共5页
Yunnan Chemical Technology
基金
国家自然科学基金(No.50576028)
湖北省教育厅重点项目(No.D20081508)
