Toward a database of hypothetical zeolite structures
Toward a database of hypothetical zeolite structures
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DOI：
10.1021/ie0510728
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发表时间：
2006-08-02
影响因子：
4.2
通讯作者：
Deem, Michael W.
中科院分区：
文献类型：
--
作者：
Earl, David J.;Deem, Michael W.
我们提出了一种计算方法，通过采样一个沸石的优点图来识别类似沸石的框架。蒙特卡罗方法，包括模拟退火，用于执行抽样。我们讨论了用这种方法构建一个假设的沸石框架数据库，并讨论了如何使用该数据库来搜索具有特定材料特性的新沸石结构。
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.