Dynamics and Interactions of Molecules on Surfaces

道格拉斯·多伦是由理论和计算化学计划资助的，研究表面分子的动力学和相互作用。这项研究直接关系到我们对催化表面在促进化学反应中所起作用的理解。Doren将使用理论分子动力学来确定分子吸附体表面扩散速率所涉及的潜在相互作用和机制。他将探索分子与原子与表面相互作用模式的不同之处，包括势能面的定性拓扑、吸附质量分布，以及扩散和吸附物质弯曲或振动模式之间可能的耦合模式。这项研究的结果将是一个相互作用的、共吸附的分子模型，这将是一般研究覆盖对表面动力学和催化的影响的基础。

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.