NSF Young Investigator

总体而言，申请人的研究项目包括通过使用分子轨道理论来获得相互作用势来阐明分子结构与材料性能之间的关系，以及通过统计力学/分子动力学模拟来描述分子组合的更大规模相互作用。研究结果将应用于聚合物/金属的粘附、沸石中的络合、吸附和转移介导的选择性分离以及过渡金属表面的烷烃活化。

The applicant's research program, in general, involves elucidating the relationship between molecular structure and material property by using molecular orbital theory to obtain interaction potentials, and statistical mechanical/molecular dynamics simulations to describe larger scale interactions of molecular assemblies. The results will be applied to polymer/metal adhesion, selective separations mediated by complexation, sorption and transport in zeolites and alkane activation on transition metal surfaces.