Presidential Young Investigator Award

本研究的中心主题是理解和 从化学结构预测材料的性能。 正在开发探索微观的方法 宏观行为背后的机制，以及建立 结构和性质之间的定量联系，通过 详细的建模和模拟材料在分子 水平 功能强大且经济实惠的 计算设施是这些成功的关键， 努力这些项目包括：（1）原子模拟 聚合物表面结构与性能及聚合物/固体 界面热力学研究; 聚合物和共聚物熔体通过晶格基和连续体 平均场方法;（3）预测吸附平衡， 烃类分子在沸石中的扩散系数;（4） 吸附和传输的微观研究小 聚合物玻璃中的分子量转移剂;（5）预测 玻璃状聚合物的机械性能。 这项研究是在一位年轻的总统领导下进行的。 调查员奖。

The central theme of this research is understanding and predicting the properties of materials from chemical structure. Methods are being developed for exploring the microscopic mechanisms underlying macroscopic behavior, and for establishing quantitative links between structure and properties, through detailed modeling and simulation of materials at the molecular level. The availability of powerful and cost effective computational facilities is crucial to the success of these efforts. Among the projects are: (1) atomistic simulation of the structure and properties of polymer surfaces and polymer/solid interfaces; (2) exploration of the interfacial thermodynamics of polymer and copolymer melts via lattice-based and continuum mean-field approaches; (3) prediction of sorption equilibria and diffusion coefficients of hydrocarbon molecules in zeolites; (4) microscopic investigation of sorption and transport of small molecular-weight penetrants in polymer glasses; (5) prediction of the mechanical properties of glassy polymers. This research is being conducted under a Presidential Young Investigator Award.