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

研究启动奖：筛选与筛选

基本信息

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.

项目摘要

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.

该计划将把一个极其复杂的问题转化为两个更容易处理的问题，并提供初步结果，为未来的发展指明道路。当考虑缔合链与自身和溶剂相互作用的方式时，出现的主要复杂性是同一链上的原子相互屏蔽的方式与缔合位点试图克服这种屏蔽的方式之间的耦合。由于要考虑链长度、链上的位置以及链的灵活性，筛选本身就很复杂。氢键因其短程性质、方向依赖性、需要将供体与受体匹配以及形成环或多支链的可能性而变得复杂。当这些现象同时出现在化学工程师、聚合物科学家和分子生物学家感兴趣的许多系统中时，基于分子的描述方法可能会变得过于繁琐和有限。为了将这种耦合解决为两个单独的组件，结合链分子的积分方程理论，提出了具有方阱氢键位点的硬链分子的分子动力学计算机模拟。协调这两种互补方法将为预测溶液粘度、链构象、聚合物共混混溶性和地下水中有机污染物的溶解度等特性提供坚实的基础。