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，以继续她的密度研究 超临界流体中的非均匀性及其对溶质的影响 反应. 超临界流体在工业上是重要的， 用于进行化学反应的环境友好溶剂。 塔克将利用分子动力学模型研究 其中各种密度不均匀性影响反应动力学。 更 具体而言，她将寻求回答以下问题：1）如何 溶剂密度不均匀性影响溶质反应动力学？ （二） 控制反应性事件的相关过程是什么？ 第三章 在什么条件下增强溶质-溶质分布预期？ 这些分布对溶质反应有什么影响 动力学？ 超临界流体最近受到广泛关注， 用于工业化学过程的潜在溶剂，即使 在这些溶剂中的反应性还没有被很好地理解。 的兴奋 超临界流体溶剂的出现是因为溶剂化性质 这些流体中的一部分可能会随着适度的 温度和压力的变化。 这种可调性表明， 可以进行多种化学反应， 环境友好的溶剂如超临界水或碳 二氧化物 塔克的工作旨在了解的独特功能， 超临界流体溶剂化在分子水平。 这种理解 可以使人们更好地理解超临界流体是如何 更广泛地应用于环境友好的工业合成。

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.