通过计算机模拟研究C4-C7烷烃异构体混合物在沸石中的吸附与定位

The adsorption and localization of mixtures of C4-C7 alkane isomers in zeolites by computer simulation.

作者信息

Lu Linghong, Wang Qi, Liu Yingchun

机构信息

Department of Chemistry, Zhejiang University, Hangzhou 310027, People's Republic of China.

出版信息

J Phys Chem B. 2005 May 12;109(18):8845-51. doi: 10.1021/jp0447439.

DOI:10.1021/jp0447439

PMID:16852051

Abstract

Grand canonical Monte Carlo and configurational-bias Monte Carlo techniques were employed to simulate the adsorption of binary mixtures of C(4)-C(7) alkane isomers in ISV and MOR zeolites at 300 K, and the results were compared to that in MFI. Unlike in MFI, the amount of adsorption of the linear and branched alkanes all increases with pressure increasing in ISV and MOR for 0.5-0.5 gas-phase mixtures. The location of alkane isomers is astatic, and it does not exhibit obvious orientation in ISV and MOR. The interaction energy of 2-methylpropane-zeolite is obviously higher than that of n-butane-zeolite in MFI. As to ISV and MOR, the interaction energy between 2-methylpropane and zeolite is a little lower than that between n-butane and zeolite. It can be found that the zeolite MFI behaves quite differently in adsorption from ISV and MOR.

摘要

采用巨正则蒙特卡罗和构型偏倚蒙特卡罗技术，模拟了300K下C(4)-C(7)烷烃异构体二元混合物在ISV和MOR沸石中的吸附情况，并将结果与MFI中的情况进行了比较。与MFI不同，对于0.5-0.5的气相混合物，在ISV和MOR中，直链和支链烷烃的吸附量均随压力升高而增加。烷烃异构体的位置是静态的，在ISV和MOR中未表现出明显的取向。在MFI中，2-甲基丙烷与沸石的相互作用能明显高于正丁烷与沸石的相互作用能。对于ISV和MOR，2-甲基丙烷与沸石之间的相互作用能略低于正丁烷与沸石之间的相互作用能。可以发现，沸石MFI在吸附方面与ISV和MOR的表现有很大不同。