沸石
模板
类型(生物学)
排名(信息检索)
分子
材料科学
集合(抽象数据类型)
化学工程
化学
有机化学
纳米技术
计算机科学
催化作用
地质学
工程类
古生物学
程序设计语言
机器学习
作者
Vladislav A. Blatov,G. D. Ilyushin,Davide Μ. Proserpio
摘要
In the attempt to explain why there are so many hypothetical zeolites and so few observed, a model of assembling zeolite-type frameworks as a packing of natural building units (smallest cages) and/or essential rings (smallest windows) is proposed. The packing units have no common T atoms, hence the model takes into account the process of polycondensation of T4+(OH)4 or [T3+(OH)4]− complex groups resulting in oligomeric TnOm(OH)k units, eliminating water molecules, and forming T–O–T bridges. The packings were modeled for all zeolite minerals and most of the synthetic zeolite-type frameworks accounting for 163 zeolites of the 201 known. It is shown that the extra-framework cations can play a role of templates for the packing units. Application of the model to 1220 hypothetical zeolites shows that only a small set could be explained as packing of tiles, suggesting a possible ranking of feasibility that may help to unravel the zeolite conundrum.
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