Statistical Mechanics of Molecular Ionic Solutions in Water

水中分子离子溶液的统计力学

• 批准号: 9513558
• 负责人: Lesser Blum
• 金额: $ 14.05万
• 依托单位: University of Puerto Rico-Rio Piedras
• 依托单位国家: 美国
• 项目类别: Continuing grant
• 财政年份: 1995
• 资助国家: 美国
• 起止时间: 1995-12-01 至 2001-11-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9513558&HistoricalAwards=false
• 关键词: Statistical; Mechanics; Molecular; Ionic; Solutions

Lesser Blum is supported by a grant from the Theoretical and Computational Chemistry Program to continue his statistical mechanical research in the area of aqueous solutions using one center model potentials of water which can be solved explicitly. The model consists of a spherical shell, a permanent electric dipole and a short range directional potential for the hydrogen bond which includes up to octupolar terms. Monte Carlo computer simulations have shown that atom-atom correlation functions are in good agreement with experiment. Computer simulations and formal analytical theory will be used to study ionic solutions with this model, and the scaling behavior for both non-associating, pairwise and multi- associating ions. Simple, analytical, yet accurate theories for ionic solutions in water-like model solvents, both in homogeneous media and near interfaces, are of interest in a large number of applications including: chemical engineering equation of state applications, colloid chemistry, solution kinetics, stability and folding of proteins, dynamics of biomembranes, corrosion, and catalysis in electrochemical cells.

小Blum得到了理论和计算化学计划的资助，以继续他在水溶液领域的统计力学研究，使用可以显式求解的水的一个中心模型势。该模型由球壳、永久电偶极子和氢键短程方向势组成，最大可包含八极项。蒙特卡罗计算机模拟表明，原子-原子关联函数与实验符合得很好。计算机模拟和形式分析理论将被用来研究该模型的离子溶液，以及非缔合离子、成对离子和多缔合离子的标度行为。在均相介质和界面附近的类水模型溶剂中，离子溶液的简单、分析而又准确的理论在大量的应用中具有重要意义，包括：化学工程状态方程的应用、胶体化学、溶液动力学、蛋白质的稳定性和折叠、生物膜的动力学、腐蚀和电化学池中的催化。