Statistical Mechanics of Ion Solutions in Molecular Solvents

分子溶剂中离子溶液的统计力学

• 批准号: 8901597
• 负责人: Zvi Weisz
• 金额: $ 15.2万
• 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: 1989
• 资助国家: 美国
• 起止时间: 1989-06-01 至 1994-05-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=8901597&HistoricalAwards=false
• 关键词: Statistical; Mechanics; Ion; Solutions; Molecular

Professor Blum is supported by a grant from the Theoretical and Computational Chemistry Program to perform theoretical studies of the thermodynamic properties of ionic solutions. Since many chemical reactions involve ionic species in solution, an improved theory of ionic behavior is an important first step in understanding chemical reactions in solution and at electrode surfaces. Professor Blum will employ the scaling properties of the Mean Spherical Approximation introduced in the Ornstein Zernike theory of ionic solutions. This theory is one of a class of theories which is based on integral equations involving pair correlation functions. One of the concepts to be developed is that of the electric microfield which is the local fluctuating electric field as seen by an ion or molecule in solution. This quantity plays a central role in the theory of chemical kinetics and spectroscopy of ions in solution.

Blum教授得到了理论和计算化学计划的资助，负责对离子溶液的热力学性质进行理论研究。由于许多化学反应都涉及溶液中的离子物种，因此改进的离子行为理论是理解溶液中和电极表面化学反应的重要第一步。Blum教授将利用Ornstein Zernike离子溶液理论中引入的平均球面近似的标度性质。该理论是基于涉及对相关函数的积分方程组的一类理论之一。要开发的概念之一是电场微场，它是离子或分子在溶液中看到的局部起伏电场。这个量在溶液中离子的化学动力学和光谱理论中起着核心作用。