Dynamics in Complex Systems: Computer Simulation of the Migration of Ions and Neutrals in Zeolites

加州大学圣巴巴拉分校化学系的Horia Metiu是由化学部物理化学计划资助的，通过计算机模拟分子筛中离子和中性分子的迁移来研究复杂系统的动力学。沸石是晶态、多孔性的固体，能够吸收各种工业上感兴趣的分子，并促进技术上感兴趣的反应。然而，人们对这种反应的机理知之甚少。这项研究注定要揭开分子和离子如何在沸石通道内运动的详细特征。本研究对化学工业中具有特殊催化性能的沸石的合理设计具有一定的指导意义。

Horia Metiu of the Chemistry Department of U of California-Santa Barbara is funded by the Physical Chemistry Program of the Chemistry Division to study the dynamics of complex systems by computer simulation of the migration of ions and neutral molecules in zeolites. Zeolites are crystalline, porous solids which have the ability to absorb inside a variety of molecules of industrial interest, and to promote reactions of technological interest. However the mechanism of such reactions is little known. This research is destined to unravel detailed features about how molecules and ions move inside the zeolite channels. This research has a potential to aid the rational design of zeolites with special catalytic properties of interest in chemical industry.