Statistical Mechanics of Reaction and Transport in Fluids

流体中反应和传递的统计力学

• 批准号: 8715057
• 负责人: Robert Cukier
• 金额: $ 8.18万
• 依托单位: Michigan State University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1987
• 资助国家: 美国
• 起止时间: 1987-11-01 至 1989-10-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=8715057&HistoricalAwards=false
• 关键词: Statistical; Mechanics; Reaction; Transport; Fluids

In this project in the Theoretical and Computational Chemistry program, Professor Cukier's research in nonequilibrium statistical mechanics will be directed towards theoretical advances in the description of vibrational energy transfer, fluorescence quenching and electron transport in fluids. Vibrational energy transfer is a key step in many chemical processes. When it occurs in a fluid, the solvent can influence the rate. The theoretical task is to predict this solvent dependence, which will be accomplished with a combination of semiclassical scattering and kinetic theory techniques. When fluorophores are de-excited by quenchers, the rate of the process can depend on the quencher concentration in a nonlinear fashion. Quenching with ionic species is especially important in protein fluorescence quenching and inorganic complex quenching. Theories of this quencher concentration dependence will be developed using multiple scattering and simulation methods. The nature of the solvation, dynamics and reactivity of electrons in fluids is a central chemical problem. The electron's mobility as a function of fluid density will be investigated by techniques similar to those used in the quenching problems.

在这个理论与计算化学的项目中， Cukier教授在非平衡态方面的研究 统计力学将被导向理论 振动能量转移描述的进展， 荧光猝灭和流体中的电子传递。 振动能量传递是许多化学反应的关键步骤 流程. 当它发生在流体中时，溶剂可以 影响率。 理论上的任务是预测这一点 溶剂依赖性，这将通过 半经典散射与动力学理论的结合 技术. 当荧光团被猝灭剂去激发时， 该过程的速率可以取决于在溶液中的猝灭剂浓度。 一种非线性的方式。 用离子种类猝灭是 在蛋白质荧光淬灭中特别重要， 无机络合物猝灭 这种猝灭剂的理论 浓度依赖性将使用多个 散射和模拟方法。 的性质 溶剂化，动力学和反应性的电子在流体中是一个 核心化学问题 电子的迁移率作为 流体密度的函数将通过技术进行研究 类似于在淬火问题中使用的那些。