Toward a database of hypothetical zeolite structures

被引：135

作者：

Earl, David J.

Deem, Michael W.

机构：

[1] Rice Univ, Dept Bioengn, Houston, TX 77005 USA

[2] Rice Univ, Dept Phys & Astron, Houston, TX 77005 USA

[3] Univ Oxford, Rudolf Peierls Ctr Theoret Phys, Oxford OX1 3NP, England

来源：

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH | 2006年 / 45卷 / 16期

关键词：

D O I：

10.1021/ie0510728

中图分类号：

TQ [化学工业];

学科分类号：

0817 ;

摘要：

We present a computational method to identify zeolite-like frameworks by sampling a zeolite figure of merit. Monte Carlo methods, including simulated annealing, are used to perform the sampling. We discuss construction of a database of hypothetical zeolite frameworks with this approach and discuss how the database may be used to search for new zeolite structures with specific material properties of interest.

引用

页码：5449 / 5454

页数：6

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