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

9400209瓦格纳这个为期三年的奖项支持特拉华大学的诺曼·瓦格纳和迈克尔·保莱蒂斯以及意大利撒丁岛高级研究中心的布鲁诺·达瓜诺博士之间的美意合作研究。化学工程系的Wagner和Paulaitis博士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离子在水合聚合物中的溶解度和迁移率，目的是应用这些计算工具根据聚合物的化学组成和“局部”结构属性设计选择性反渗透膜。应用目前的科学技术来预测离子的溶解度和迁移率的一个严重限制是不能定量地描述水合水的独特结构。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。这一合作将有助于最近在特拉华大学分子与工程热力学中心建立的一个项目，该项目旨在模拟水合离子物种周围的水结构，以预测它们在水合聚合物中的溶解度和迁移率。这一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. * * *