Theoretical and Computational Studies of Density Inhomogeneties in Supercritical Fluids and Their Effect on Solute Reactions

苏珊·塔克得到了理论和计算化学计划的资助，继续她对超临界流体中密度不均匀及其对溶质反应的影响的研究。超临界流体作为环境友好的溶剂进行化学反应具有重要的工业意义。塔克将利用分子动力学模型研究不同密度不均匀对反应动力学的影响。更具体地说，她将试图回答以下问题：1)溶剂密度不均匀如何影响溶质反应动力学？2)控制反应事件的相关过程是什么？3)在什么条件下可以增强溶质-溶质分布？4)这些分布对溶质反应动力学有什么影响？超临界流体作为工业化学过程中的潜在溶剂最近受到了广泛的关注，尽管这些溶剂中的反应活性还没有被很好地了解。对超临界流体溶剂的兴奋之所以出现，是因为这些流体的溶剂化性质可以在温度和压力轻微变化的情况下发生显着和连续的变化。这种可调性表明，在超临界水或二氧化碳等环境友好的溶剂中进行各种化学反应是可能的。塔克的工作试图在分子水平上理解超临界流体溶剂化的独特特征。这种理解有助于更好地理解超临界流体如何在环境友好的工业合成中得到更广泛的应用。

Susan Tucker is supported by a grant from the Theoretical and Computational Chemistry Program to continue her studies of density inhomogeneities in supercritical fluids and their effects on solute reactions. Supercritical fluids are industrially important as environmentally benign solvents for carrying out chemical reactions. Tucker will investigate, using molecular dynamics modeling, the way in which various density inhomogeneities affect reaction dynamics. More specifically she will seek to answer the following questions: 1) How do solvent density inhomogeneities affect solute reaction dynamics? 2) Which are the relevant processes controlling the reactive event? 3) Under what conditions are enhanced solute-solute distributions expected? and 4) What influence will these distributions have upon solute reaction dynamics? Supercritical fluids have recently received widespread attention as potential solvents for use in industrial chemical processes, even though reactivity in these solvents is not yet well understood. The excitement over supercritical fluid solvents arises because the solvating properties of these fluids may be altered dramatically and continuously with modest changes in temperature and pressure. This tunability suggests that it may be possible to conduct a wide variety of chemical reactions in environmentally benign solvents such as supercritical water or carbon dioxide. Tucker's work seeks to understand the unique features of supercritical fluid solvation at the molecular level. This understanding can lead to an improved understanding of how supercritical fluids can be more widely employed in environmentally benign industrial syntheses.