【摘要】 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。更多还原

【Abstract】 The 3D framework structures of Mordenite(MOR) and Analcime(ANA) are built by using their crystal data. A Tcl-Hcl combined script program supported by HyperChem is written to simulate the topologic transformation from MOR to ANA. The basic methods of both molecular modeling and computer simulation are briefly introduced and the specific codes for three sections (data input, moving atom and data output) are given.更多还原