Spectroscopy and Relaxation in Liquids, Supercritical Fluids, and Proteins

詹姆斯·斯金纳得到了理论与计算化学项目的资助，继续研究液体、超临界流体和蛋白质中的光谱学和弛豫。研究方向包括三个方面：1)发展临界流体密度和温度异常的积分方程理论；2)将现有的用于简单模型系统的混合分析/模拟技术扩展到多原子溶剂中多原子分子的振动弛豫处理；3)水中一氧化碳肌红蛋白复合体的全原子分子动力学模拟，以便直接与时间分辨振动实验得到的实验观测结果进行比较。液体溶剂的动力学在许多化学和生物过程中起着重要的作用。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缩合相中化学和生物过程的影响。

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.