COMPUTER SIMULATIONS IN ZEOLITE CATALYSIS RESEARCH

被引：32

作者：

Den Ouden, C. J. J. ^{[1
]}

Smit, B. ^{[1
]}

Wielers, A. F. H. ^{[1
]}

Jackson, R. A. ^{[2
]}

Nowak, A. K. ^{[3
]}

机构：

[1] Koninklijke Shell Lab Amsterdam Shell Res BV, NL-1031 CM Amsterdam, Netherlands

[2] Keele Univ, Dept Chem, Keele ST5 5BG, Staffs, England

[3] Royal Inst Great Britain, Davy Faraday Lab, London W1X 4BS, England

来源：

MOLECULAR SIMULATION | 1989年 / 4卷 / 1-3期

关键词：

Zeolites; catalysis; Monte Carlo; molecular dynamics; adsorption; mass transport;

D O I：

10.1080/08927028908021969

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 overview is presented of computer simulations applied to zeolite catalysis research. It is shown that using (numerical) statistical methods one is able to explain features observed in Ni2+ ion exchange. Lattice energy minimisation calculations confirm the validity of the model used. Furthermore, Monte Carlo and molecular dynamics simulations offer opportunities to describe adsorption and mass transport phenomena at a molecular level which is of importance in studies on shape selective catalysis.

引用

页码：121 / U162

页数：23

共 26 条

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