Research Initiation Awards: Screening Vs. Hydrogen Bondin in Chain Molecules

研究启动奖：筛选与筛选

• 批准号: 9110285
• 负责人: J. Richard Elliott
• 金额: $ 7.49万
• 依托单位: University of Akron
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1991
• 资助国家: 美国
• 起止时间: 1991-08-01 至 1994-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9110285&HistoricalAwards=false
• 关键词: Research; Initiation; Awards; Screening; Vs.

This program will convert an extremely complicated problem into two more tractable problems and provide initial results which point the way for future developments. The major complexity which develops when considering ways that associating chains interact with themselves and solvents is the coupling between the ways that atoms on the same chain screen each other vs. the ways association sites seek to overcome this screening. Screening by itself is complicated by considerations of chain length, position on the chain, and flexibility of the chain. Hydrogen bonding is complicated by its short-range nature, orientational dependence, the need to match donors with acceptors, and the possibilities of forming rings or multiple branches. When these phenomena occur together as in many systems of interest to chemical engineers, polymer scientists, and molecular biologists, approaches to a molecular-based description can become either too cumbersome too limited. To resolve this coupling into the two separate components, molecular dynamics computer simulations of hard chain molecules with square-well hydrogen bonding sites are proposed in conjunction with an integral equation theory of chain molecules. Coordinating these two complementary methods will provide a firm basis for making predictions of properties like solution viscosity, chain conformation, polymer blending miscibility, and solubilities of organic contaminants in groundwater.

该程序将把一个极其复杂的问题转换为两个可聊天的问题，并提供初始结果，这为未来的发展指向。 考虑关联链与自己和溶剂相互作用的方式时，发展的主要复杂性是在相同链屏幕上的原子在相互屏幕上的方式与关联站点寻求克服此筛选的方式之间的耦合。 考虑链长，链上的位置以及链的灵活性，筛选本身是复杂的。 氢键的短程性质，定向依赖性，与受体匹配的需求以及形成环或多个分支的可能性使氢键变得复杂。 当这些现象像化学工程师，聚合物科学家和分子生物学家的许多感兴趣系统中一起出现时，基于分子的描述的方法可能变得太麻烦了。 为了解决此耦合到两个单独的组件中，与链分子的积分方程理论结合使用了与方氢氢键位点的硬链分子的分子动力学模拟。 对这两种互补方法进行协调将为溶液粘度，链构象，混合混杂性和有机污染物在地下水中的溶解度等性质提供牢固的基础。