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Polymer Science

One important area of study at PEER is polymer science in order to gain a fundamental understanding of the relation between the molecular structure of these materials and their physical and chemical properties. Glass transition temperatures of several polymers have been calculated by PEER & Caltech with molecular modeling tools. Thermal stabilities of polymers for potential high temperature applications also are evaluated by molecular modeling, as well as via experimental means. These latter studies have included an investigation of the kinetics of the process by which aqueous polymer solutions may create a gel for well-known systems (e.g. polyacrylamide + heavy metal) as well as for novel chemistries. Other studies have focused on improving the fundamental understanding of how some polymers may exhibit high proton conductivity.

Polymer

Model of Polyacrylamide-Chromium Gel, evaluated with molecular modeling

RELATED PUBLICATIONS AND PRESENTATIONS:

1. Y. Tang, G. Gao, M. Belmer, W.A. Goddard "Glass Transition Temperature of Amorphous Polyethylene for Molecular Dynamic Simulation:" 1994,11 5, Anual Report from Molecular Simulation Center, Caltech.

Y. Tang, G. Gao, M. Belmer, W.A. Goddard "Glass Transition Temperature of Amorphous Polystyrene for Molecular Dynamic Simulation:" 1994, 11-7 Anual Report from Molecular Simula tion Center, Caltech.

3. W.A. Goddard, M. Melmares, G. Gao, S. Dasgupta, Y. Tang, W. Hammond, R. Wissinger, D. White, P. Adriani "Applications of Atomistic Simulations to Design of Materials" Abs of Papers of the American Chemical Society, 1994, 207, 103 (Comp)

4. W.A. Goddard, K.T. Lim, M. Melmares, Y. Gao, X. Chen, Y. Tang "Simulation and Design of Materials - Applications to Polymers, Ceramics, Semiconductors, and Catalysis" Abs of Papers of the American Chemical Society, 1994, 208, 391 (Phys)