Rotation dynamics of 2-methyl butane and n-pentane in MCM-22 zeolite: a molecular dynamics simulation study‡

文献情報

出版日 2009-03-10

DOI 10.1039/B819334G

インパクトファクター 3.676

著者

Shiping Huang, Vincent Finsy, Jeroen Persoons, Mark T.F. Telling, Gino V. Baron, Joeri F.M. Denayer

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要旨

Molecular dynamics (MD) simulations have been performed to investigate the rotational diffusive motion for 2-methyl butane (2-MeC4) and n-pentane (n-C5) in the cages of MCM-22 zeolite from 200–340 K. The rotation intermediate scattering function IR (Q,t) for 2-MeC4 and n-C5 confined in the supercages of MCM-22 was calculated. The dynamic scattering functions Sinc(Q,ω) obtained via Fourier transformation of this intermediate scattering function are in good agreement with those of quasi-elastic neutron scattering experiments. The rotational intermediate scattering functions of 2-MeC4 decay more rapidly than those of n-C5 before 1.0 ps. In the longer time region, the rotational intermediate scattering functions of both molecules intersect. It is shown that n-C5 molecules move more easily from supercage to supercage compared to 2-MeC4, rotating for a longer time in the confinement of the MCM-22 supercage.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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