Presidential Young Investigator Award

总统青年研究员奖

• 批准号: 8857659
• 负责人: Doros N. Theodorou
• 金额: $ 31.2万
• 依托单位: University of California-Berkeley
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1988
• 资助国家: 美国
• 起止时间: 1988-07-15 至 1994-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=8857659&HistoricalAwards=false
• 关键词: Presidential; Young; Investigator; Award

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.

这项研究的中心主题是从化学结构上理解和预测材料的性质。人们正在开发方法，通过在分子水平上对材料进行详细的建模和模拟，来探索宏观行为背后的微观机制，并建立结构和性能之间的定量联系。强大和具有成本效益的计算设施的可获得性对这些努力的成功至关重要。这些项目包括：(1)聚合物表面和聚合物/固体界面的结构和性质的原子模拟；(2)用格子平均场和连续平均场方法探索聚合物和共聚物熔体的界面热力学；(3)预测烃类分子在沸石中的吸附平衡和扩散系数；(4)小分子渗透剂在聚合物玻璃中吸附和输运的微观研究；(5)玻璃态聚合物力学性能的预测。这项研究是在总统青年研究员奖下进行的。