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.

使用动态的蒙特卡洛形式主义模拟了金属表面上的化学反应速率。 最初的重点是吸附步骤，试图预测由吸附物吸附物相互作用引起的岛屿和其他非统治模式的形成，以及这种相互作用对双重分子反应的明显（实验性观察到）激活能的影响。 这项工作也将扩展到热解动系统。 预测索引平面对各种表面过程速率的影响的能力将对新的选择性催化剂的设计和催化反应器的设计有很大帮助。