Molecular Modeling of Polyelectrolyte Solutions

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Arun Yethiraj of the University of Wisconsin is supported by an award from the Theoretical and Computational Chemistry program to carry out research on the development of molecular modeling methods for polyelectrolyte solutions. The research is aimed at developing chemically realistic models for polyelectrolyes that incorporate a high level of detail, but are nevertheless amenable to large-scale computation for realistic molecular weights. This will be achieved by adapting to this problem recent advances in the study of the hydrophobic effect and in the simulation of biological systems.The work is having a broad impact by illuminating the molecular basis of important biological processes. Yethiraj is also developing a teaching module for an honors freshman course that incorporates results of this research using striking experiments on super-absorbent polymers. The work is also having a broad impact through the professional development of students involved in the work.