Molecular simulations of adsorption isotherms of small alkanes in FER-, TON-, MTW- and DON-type zeolites

被引：22

作者：

Ndjaka, JMB

Zwanenburg, G

Smit, B

Schenk, M

机构：

[1] Univ Amsterdam, Dept Chem Engn, NL-1018 WV Amsterdam, Netherlands

[2] Univ Yaounde, Dept Phys, Yaounde, Cameroon

来源：

MICROPOROUS AND MESOPOROUS MATERIALS | 2004年 / 68卷 / 1-3期

关键词：

zeolites; adsorption; alkanes; molecular modeling;

D O I：

10.1016/j.micromeso.2003.12.017

中图分类号：

O69 [应用化学];

学科分类号：

081704 ;

摘要：

Computer simulations are a useful tool in the study of the adsorption of alkanes in zeolites, provided the zeolite-alkane interactions are described in an adequate manner. MFI-type zeolites are among the most frequently studied types of zeolite. Consequently, zeolite specific force fields are often parameterized using experimental data obtained on MFI-type zeolites. In this paper we examine whether these force fields can be used to simulate adsorption in other zeolite types. We find that experimentally obtained isotherms of small alkanes on high silica FER-, TON-, MTW-, and DON-type zeolites can be accurately modeled using a single force field. (C) 2003 Elsevier Inc. All rights reserved.

引用

页码：37 / 43

页数：7

共 38 条

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