小分子烷烃在TON沸石上吸附性能的计算机模拟  

COMPUTER SIMULATION OF ADSORPTION OF SMALL ALKANES ON TON ZEOLITE

作　　者：李智[1] 孙孝敏[2] 彭程[3] 

机构地区：[1]长沙理工大学水利工程学院,湖南长沙410000 [2]山东大学环境工程研究院,山东济南250100 [3]中国科学院上海应用物理研究所,上海201800

出　　处：《石油学报（石油加工）》2010年第1期147-152,共6页Acta Petrolei Sinica(Petroleum Processing Section)

摘　　要：采用蒙特卡罗(Monte Carlo)方法模拟计算了甲烷、乙烷和丙烷在TON沸石上的吸附等温线,计算结果与实验结果吻合较好。在此基础上,模拟了甲烷、乙烷和丙烷在TON中的吸附位、吸附能以及混合气体的吸附等温线。结果表明,3种短链烷烃在TON沸石的吸附位均在TON沸石的10-元氧环中。在273 K时,丙烷在TON上的吸附能绝对值远大于甲烷和乙烷;在773 K时,3种气体的吸附能绝对值相同。3种气体吸附能绝对值几乎均小于100 kJ/mol,说明它们在TON上的吸附是物理吸附。了解单组分气体以及混合气体在TON沸石上的吸附特性,对应用TON沸石分离气体的技术提供了有益参考。The adsorption isotherms of methane, ethane and propane on TON zeolite were studied by using molecular simulation method, and were simulated and compared with the experimental results. Then the adsorption positions, adsorption energies and mixture adsorption isotherms of methane, ethane and propane were simulated. The calculation results showed that the adsorption positions of methane, ethane and propane in TON zeolite were all in the ten-membered ring of TON. At 273 K the absolute value of adsorption energy of propane was higher than that of methane and ethane, while at 773 K all of them became the same value. In any cases the absolute values of adsorption energies for the three gases were less than 100 kJ/mol, meaning the adsorption of them on TON was physical adsorption. The adsorption characteristics of pure component and mixture of gases on TON could be referenced in the practical adsorption-desorption process in TON for gases separation.

关 键 词：吸附 分子模拟 TON沸石 吸附等温线 吸附能 脱附 

分 类 号：TE65[石油与天然气工程—油气加工工程]