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

复杂系统动力学：沸石中离子和中性离子迁移的计算机模拟

• 批准号: 9709038
• 负责人: Horia Metiu
• 金额: --
• 依托单位: University of California-Santa Barbara
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1997
• 资助国家: 美国
• 起止时间: 1997-09-01 至 2001-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9709038&HistoricalAwards=false
• 关键词: Dynamics; Complex; Systems; Computer; Simulation

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.

加州大学圣巴巴拉分校化学系的Horia Metiu说， 由化学系的物理化学计划资助， 通过计算机模拟研究复杂系统的动力学 沸石中离子和中性分子的迁移。沸石是 晶体，多孔固体，具有吸收内部的能力， 各种工业上感兴趣的分子，并促进 技术兴趣。然而，这类反应的机理却很少 知道的这项研究注定要揭开详细的特点， 分子和离子在沸石通道内移动。 本研究对沸石分子筛的合理设计具有一定的指导意义 具有化学工业中感兴趣的特殊催化性能。