Dynamics and Interactions of Molecules on Surfaces

道格拉斯·多伦得到了理论和 计算化学程序，研究动力学和 分子在表面上的相互作用。 这项研究有一个 直接关系到我们对催化剂作用的理解， 表面起着促进化学反应的作用。 多伦将使用理论分子动力学来确定 涉及表面的潜在相互作用和机制 分子吸附物的扩散速率。 他将探索 分子与原子的不同方式， 与表面的相互作用，包括 势能面，吸附质质量分布， 以及扩散和吸附质之间可能的耦合模式 弯曲或振动模式。这项研究的结果将 是一个相互作用的模型，共吸附分子， 覆盖面影响一般研究的基础 表面动力学和催化作用。

Douglas Doren is supported by a grant from the Theoretical and Computational Chemistry Program to study the dynamics and interactions of molecules on surfaces. This research has a direct bearing on our understanding of the role which catalytic surfaces play in promoting chemical reactions. Doren will use theoretical molecular dynamics to determine the underlying interactions and mechanisms involved in surface diffusion rates of molecular adsorbates. He will explore the ways in which molecules differ from atoms in their modes of interaction with surfaces including the qualitative topology of the potential energy surface, the adsorbate mass distribution, and possible modes of coupling between diffusion and adsorbate bending or vibrational modes. The result of this research will be a model of interacting, coadsorbed molecules which will be the foundation for general studies of coverage effects on surface dynamcis and catalysis.