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利用丝光沸石(MOR)和方沸石(ANA)的晶体学数据建立它们的三维骨架模型,并用HyperChem提供的脚本语言,编写Tcl-Hcl的混合脚本程序从拓扑学角度对MOR到ANA的转晶过程进行计算机模拟。简要地介绍了分子建模与计算机模拟的基本方法并给出了数据读入、移动原子、数据输出三部分的具体实现代码。
Morphology data of mordenite (MOR) and analcime (ANA) were used to build their 3D skeleton models and a Tcl-Hcl-based hybrid script was written using HyperChem’s scripting language. Topologically, the MOR to ANA crystallographic process Computer simulation. Briefly introduced the basic methods of molecular modeling and computer simulation and gives the specific implementation of the three parts of data read in, mobile atom, data output.