Richards A J, Barnes P, Collins D R, Christodoulos F, Clark S M
Department of Crystallography, Birkbeck College, London, U.K.
J Mol Graph. 1995 Feb;13(1):28-35, 56-7. doi: 10.1016/0263-7855(94)00005-d.
A need for the computer simulation of hydration/dehydration processes in functional aluminosilicate structures has been noted. Full and realistic simulations of these systems can be somewhat ambitious and require the aid of interactive computer graphics to identify key structural/chemical units, both in the devising of suitable water-ion simulation potentials and in the analysis of hydrogen-bonding schemes in the subsequent simulation studies. In this article, the former is demonstrated by the assembling of a range of essential water-ion potentials. These span the range of formal charges from +4e to -2e, and are evaluated in the context of three types of structure: a porous zeolite, calcium silicate cement, and layered clay. As an example of the latter, the computer graphics output from Monte Carlo computer simulation studies of hydration/dehydration in calcium-zeolite A is presented.
人们已经注意到对功能性铝硅酸盐结构中的水合/脱水过程进行计算机模拟的需求。对这些系统进行全面而逼真的模拟可能有些雄心勃勃，并且需要借助交互式计算机图形学来识别关键的结构/化学单元，这在设计合适的水-离子模拟势以及后续模拟研究中分析氢键方案时都很有必要。在本文中，通过组装一系列基本的水-离子势来展示前者。这些势的形式电荷范围从+4e到-2e，并在三种结构类型的背景下进行评估：多孔沸石、硅酸钙水泥和层状粘土。作为后者的一个例子，展示了钙沸石A水合/脱水的蒙特卡罗计算机模拟研究的计算机图形输出。
