Ramdas S
BP Research Centre, Sunbury on Thames, U.K.
J Comput Aided Mol Des. 1988 Jul;2(2):137-44. doi: 10.1007/BF01532088.
Recent developments in molecular modelling techniques have provided us with a new and powerful tool for the simulation and better understanding of the complex chemistry of zeolites. The range of applications include cation distributions, acid strengths of catalytic sites, intergrowth phenomena, derivation of new structures, molecular adsorption and selective diffusion of organic molecules through zeolite frameworks. A perspective summary of a number of simulation methods and their specific areas of applicability is given in this article.
分子建模技术的最新进展为我们提供了一种全新且强大的工具，用于模拟和更好地理解沸石复杂的化学性质。其应用范围包括阳离子分布、催化位点的酸强度、共生现象、新结构的推导、分子吸附以及有机分子通过沸石骨架的选择性扩散。本文给出了一些模拟方法及其具体适用领域的前瞻性总结。
