Presidential Young Investigators Award: Monte Carlo Simulation of Surface Kinetics

用动态蒙特卡罗方法模拟了金属表面的化学反应速率。最初的重点是吸附步骤，试图预测由吸附-吸附相互作用引起的岛屿和其他非统计模式的形成，以及这种相互作用对双分子反应的表观(实验可观察到的)活化能的影响。这项工作也将扩展到热解吸系统。能够预测指数面对各种表面过程速率的影响，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。

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.