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

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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.