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

9400209 Wagner这个为期三年的奖项支持美国和意大利的合作研究，由特拉华大学的Norman Wagner和Michael Paulaitis以及意大利撒丁岛高级研究中心的Bruno D’aguanno博士共同完成。Drs。化学工程系的Wagner和Paulaitis以及计算生物物理系的D’aguanno博士建议开发大规模并行模拟算法来计算水合聚合物中的离子溶解度和迁移率，目标是应用这些计算工具来设计基于聚合物的化学成分和“局部”结构特性的选择性反渗透膜。应用当前科学技术预测离子溶解度和流动性的一个严重限制是无法定量表征水化水的独特重组。这项国际合作将把美国在热力学和大规模并行模拟方面的专业知识与意大利在水和离子溶液大规模模拟方面的专业知识结合起来。这项合作将有助于特拉华大学分子与工程热力学中心最近建立的一个项目，该项目旨在模拟水合离子物质周围的水结构，以预测它们在水合聚合物中的溶解度和迁移率。这项新的合作还将促进特拉华中心和撒丁岛中心之间更密切的互动。* * *

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. * * *