Spectroscopy and Relaxation in Liquids, Supercritical Fluids, and Proteins

液体、超临界流体和蛋白质的光谱学和弛豫

• 批准号: 9816235
• 负责人: James Skinner
• 金额: $ 42.1万
• 依托单位: University of Wisconsin-Madison
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1999
• 资助国家: 美国
• 起止时间: 1999-01-01 至 2001-12-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9816235&HistoricalAwards=false
• 关键词: Spectroscopy; Relaxation; Liquids; Supercritical; Fluids

James Skinner is supported by a grant from the Theoretical and Computational Chemistry Program to continue his studies of spectroscopy and relaxation in liquids, supercritical fluids and proteins. Three specific areas of research will be pursued: 1) the development of integral equation theories of density and temperature anomalies of fluids near the critical point; 2) the extension of existing hybrid analytical / simulation techniques, developed for simple model systems, to the treatment of vibrational relaxation of polyatomic molecules in polyatomic solvents; and 3) an all-atom molecular dynamics simulation of the carbon monoxide myoglobin complex in water in order to compare directly with the experimental observables obtained from time-resolved vibrational experiments.The dynamics of liquid solvents plays an important role in many chemical and biological processes. Vibrational relaxation is also intimately involved in liquid-state chemical reaction dynamics. Skinner's research attempts to provide a molecular level interpretation of the influence a solvent has on chemical and biological processes in condensed phases.

詹姆斯斯金纳是由理论和计算化学计划的资助，继续他的光谱学和液体，超临界流体和蛋白质的松弛研究。 将进行三个具体的研究领域：1）发展临界点附近流体密度和温度异常的积分方程理论; 2）将为简单模型系统开发的现有混合分析/模拟技术扩展到处理多原子溶剂中多原子分子的振动弛豫;（3）一氧化碳-肌红蛋白复合物在水中的全原子分子动力学模拟，以便与时间分辨振动实验得到的实验观测值直接比较。液体溶剂动力学在许多化学和生物过程中起着重要作用。 振动弛豫也与液态化学反应动力学密切相关。 斯金纳的研究试图从分子水平上解释溶剂对凝聚相中化学和生物过程的影响。