A theoretical study of methane escape in a 435663 CH4 cage

KOU YongLi;LI YaPing;YANG ZuoYin

Journal of Beijing University of Chemical Technology ›› 2015, Vol. 42 ›› Issue (4) : 22-27.

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Journal of Beijing University of Chemical Technology ›› 2015, Vol. 42 ›› Issue (4) : 22-27.
化学与化学工程

A theoretical study of methane escape in a 435663 CH4 cage

  • KOU YongLi;LI YaPing;YANG ZuoYin
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Abstract

Using the density functional theory (DFT) method, face translation and face rotation have been performed to change the relative positions of the three kinds of faces—namely tetragonal faces, pentagonal faces and hexagonal faces—in 435663CH4 in order to explore the possibility of a CH4 molecule escaping from the cage. Meanwhile, the corresponding energy barriers to the escape of a CH4 molecule were calculated during the course of escape. The results show that, compared with a pentagonal face or hexagonal face, a tetragonal face can most easily change its relative position, and when the tetragonal face moves 030nm away from the rest of cage, the CH4 molecule can overflow the cage smoothly. In addition, if a 0.25nm translation is carried out on the tetragonal face first, further rotation can lower the energy barrier to the CH4 escape of the molecule.

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KOU YongLi;LI YaPing;YANG ZuoYin. A theoretical study of methane escape in a 435663 CH4 cage[J]. Journal of Beijing University of Chemical Technology, 2015, 42(4): 22-27

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