U.S.-Italy Cooperative Research: Predictions of Ion Solvation and Mobilities in Hydrated Polyamides from Molecular Simulation

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9400209 Wagner This three-year award supports U.S.-Italy cooperative research Between Norman Wagner and Michael Paulaitis of the University of Delaware and Dr. Bruno D'Aguanno at the Center for Advanced Studies, in Sardinia, Italy. Drs. Wagner and Paulaitis, in the Department of Chemical Engineering, and Dr. D'Aguanno of the Department of Computational Biophysics, propose to develop massively parallel simulation algorithms for calculating ion solubilities and mobilities in hydrated polymers with the goal of applying these computational tools to design selective reverse osmosis membranes based on the chemical composition and "local" structural properties of the polymer. A severe limitation in applying current science and technology to predict ion solubilities and mobilities is the inability to characterize quantitatively the unique restructuring of waters of hydration. The international collaboration will merge US expertise in thermodynamics and massively parallel simulation with the Italian expertise in large-scale simulations of water and ionic solutions. This collaboration will contribute to a program recently established at the Center for Molecular and Engineering Thermodynamics at the University of Delaware to simulate water structures around hydrated ionic species to predict their solubilities and mobilities in hydrated polymers. This new collaboration will also foster closer interactions between the Delaware Center and the Sardinian Center. * * *