U.S.-Switzerland-Germany Cooperation in the Semi-Atomistic Simulation of Macromolecules

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9421585 Mattice This award supports Professor Wayne Mattice and a postdoctoral fellow and a graduate student from his research group at the University of Akron, to collaborate in materials research with Professor Kurt Binder of the Physics Institute of the University of Mainz, German, and Professor Ulrich Suter, of the Polymer Institute of ETH, Zurich, Switzerland. The objective of their collaboration is to develop improved methods for the study of polymers. Combining the strengths of the three research groups and avoiding duplication of effort will facilitate efficient development of algorithms and software for simulating physical properties of these macromolecules. The new software should be particularly robust because it will combine the special strengths of the three laboratories. Simulations of the physical properties of macromolecules generally are much more difficult than simulations of small molecules. These challenges arise from differences in the numbers of conformations, distance scales and time scales. There are several current approaches for the design of simulations, each of which have only limited application to selected circumstances. For example, fully atomistic simulations are severely limited in the time and space scales of the physical phenomena that can be addressed, while, on the other hand, simulations on lattices can incorporate large scales of time and distance, but cannot incorporate sufficient structural detail so that the chains in the simulations can be identified with real polymers. The proposed U.S.-European collaboration is intended to develop methods that combine the best attributes of both these techniques, so that the simulations will have greatly improved usefulness. ***