Presidential Young Investigators Award: Monte Carlo Simulation of Surface Kinetics

总统青年研究员奖：表面动力学蒙特卡罗模拟

• 批准号: 9058013
• 负责人: Kristen Fichthorn
• 金额: $ 18.37万
• 依托单位: Pennsylvania State Univ University Park
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1990
• 资助国家: 美国
• 起止时间: 1990-09-01 至 1997-02-28
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9058013&HistoricalAwards=false
• 关键词: Presidential; Young; Investigators; Award; Monte

Rates of chemical reactions on metal surfaces are simulated using a dynamic Monte Carlo formalism. The initial emphasis is on the adsorption step, with an attempt to predict the formation of islands and other nonstatistical patterns caused by adsorbate-adsorbate interactions, and on the effect of such interactions on the apparent (experimentally observable) activation energies of bimolecular reactions. The work will be extended to thermal desorption systems as well. The ability to predict to effects of index plane on the rates of various surface processes would be of great help both in the design of new selective catalysts and in the design of catalytic reactors.

模拟了金属表面的化学反应速率 使用动态蒙特卡罗形式主义。 初始强调 是在吸附步骤，试图预测 岛屿的形成和其他非统计模式 通过吸附物-吸附物相互作用，以及这种相互作用的影响， 表观相互作用（实验观察） 双分子反应的活化能 这项工作将 也可以扩展到热解吸系统。 预测指数平面对速率影响的能力 各种表面过程将是很大的帮助， 新的选择性催化剂的设计和 催化反应器