MOLECULAR DYNAMICS STUDIES OF SORBATES IN ZEOLITES: WATER IN FERRIERITE

被引：8

作者：

Leherte, L. ^{[1
]}

Andre, J. -M. ^{[1
]}

Derouane, E. G. ^{[1
]}

Vercauteren, D. P. ^{[1
]}

机构：

[1] Fac Univ Notre Dame Paix, Dept Chem, ISIS, 61 Rue Bruxelles, B-5000 Namur, Belgium

来源：

CATALYSIS TODAY | 1991年 / 10卷 / 02期

关键词：

D O I：

10.1016/0920-5861(91)80064-G

中图分类号：

O69 [应用化学];

学科分类号：

081704 ;

摘要：

In this paper we present molecular dynamics (MD) simulations of water molecules inside a ferrierite-type framework. We stress the importance of introducing the long-range electrostatic effects to the chosen adsorbate-adsorbent interaction potential, and present thermodynamic, structural, and dynamic results computed from the MD trajectories. Detailed analyses of the translational and rotational properties of the water molecules allow us to characterize their behavior inside the ferrierite channels. Simulated infrared and neutron scattering spectra am interpreted and compared with the experimentally available results.

引用

页码：177 / 200

页数：24

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