Cation distribution in faujasite-type zeolites: A test of semi-empirical force fields for Na cations

被引：14

作者：

Buttefey, S ^{[1
]}

Boutin, A ^{[1
]}

Fuchs, AH ^{[1
]}

机构：

[1] Univ Paris 11, Chim Phys Lab, CNRS, UMR 8000, F-91405 Orsay, France

来源：

MOLECULAR SIMULATION | 2002年 / 28卷 / 12期

关键词：

faujasite; force fields; cations; zeolites;

D O I：

10.1080/0892702021000011070

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：

(N,V,T) Monte Carlo (MC) simulations have been performed in order to test three available force fields for sodium cations in faujasite-type zeolites. A rigid framework faujasite model, using an average T atom scheme and the cation force field proposed by [Jaramillo, E. and Auerbach, S.M. J. Phys. Chem. 103 (1999) 9589] was found to reproduce quite well the experimentally observed cation location in NaY and could thus be used in future works for predicting cation distributions and possible cation migration upon adsorption in faujasites.

引用

页码：1049 / 1062

页数：14

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