Research Initiation Award: Initiation of Research in the Computer Simulation of Polymeric Materials

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ABSTRACT CTS-9410081 Colorado School of Mines P.I.: John R. Dorgan An initiative in the computer simulation of polymeric materials is pursued. Monte Carlo (MC) simulation of copolymer chains at inorganic interfaces is developed as a basis for the rational design of surface active polymeric agents. The specific MC technique used is the cooperative-motion algorithm of Pakula; significant advantages over other simulation methods are demonstrated. The simulations provide detailed structural information (chain conformations, absorbed amounts, chain segment profiles, etc.) about the absorbed copolymer layer under equilibrium conditions. This structural information can be calculated based on the strength of the copolymer segment/substrate interaction, the specific block sequencing of the copolymer, solvent quality, and surface heterogeneity. Comparison of simulation results with well defined experimental data allows the determination of model parameters. Upon verification, the MC algorithm may be used for predictive purposes allowing the apriori design of copolymer layers for specific purposes.