Configuration and Dynamics in Large Polymeric Systems

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9523278 Mattice Current techniques for the simulation of the physical properties of macromolecules fall into one of two groups: (1) Fully atomistic simulations, and (2) Simulations on simple lattices. This project will develop a method that retains the advantages of time and distance found in lattice simulations, but with the retention of sufficient structural detail so that the chains in the simulations can be identified with real polymers used by experimentalists. The realistic description of the chains will be introduced via the rotational isomeric state model. Chains described by the rotational isomeric state model will be mapped onto high coordination lattices by general methods developed in this work. The simulation can then be performed on this high coordination lattice. %%% This research will provide a hierarchy of trade-offs between retention of local structural detail on the one hand, and computational efficiency on the other hand. This method will expand the scope of systems that can be studied simultaneously by experiment and simulation, because it will permit simulations of larger systems and longer time scale with chains that retain sufficient local structural detail so that they can be identified with the real polymers used in the experiments. ***