Van Hove function for diffusion in zeolites

被引：15
|
作者：
Gaub, M
Fritzsche, S
Haberlandt, R
Theodorou, DN
机构：
[1] Univ Leipzig, Fak Phys & Geowissensch, D-04103 Leipzig, Germany
[2] Univ Patras, Dept Chem Engn, GR-26500 Patras, Greece
[3] Democritos Natl Res Ctr Phys Sci, Mol Modelling Mat Grp, GR-15310 Athens, Greece
来源：
JOURNAL OF PHYSICAL CHEMISTRY B | 1999年 / 103卷 / 22期
关键词：
D O I：
10.1021/jp984177f
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
An approximation for the self-part of the van Hove function is derived. The self-part of the van Hove function is calculated by MD simulation for the diffusion of methane in ZK4 and silicalite and compared with the approximation. Fourier transform in space of the van Hove function yields the intermediate scattering function, the decay of which is used to determine the self-diffusion coefficient. Fourier transform in time yields the dynamic structure factor which can be compared with quasi-elastic neutron scattering results.
引用
收藏
页码：4721 / 4729
页数：9
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