Supercritical Fluid Solvent Effects on Chemical Reaction Rates

苏珊·塔克博士得到了理论研究基金会的资助。 和计算化学计划来研究超临界 流体溶剂对化学反应速率的影响。 分子 动力学和蒙特卡罗模拟将用于 表征两者的压力和温度依赖性 溶剂化效应的静态和动态分量。 对于这两个组件，理论上的关键测试 方法对模拟结果将被用来 确定SCF特有的行为的重要性 溶剂，如聚类，并确定这些 必须纳入设计的理论模型中 特别是处理超临界溶剂效应。 %%% 超临界流体溶剂已被证明是一种令人兴奋的 化学反应的介质，既用于氧化 有害有机物的销毁以及 化学品的合成。 的独特性 超临界流体溶剂的出现是因为它们的溶剂化 性能可能会发生巨大变化， 压力和温度。 拟议的理论研究 将为我们的分子水平提供一个重大的进步 了解这些技术上重要的溶剂。

Dr. Susan Tucker is supported by a grant from the Theoretical and Computational Chemistry Program to study supercritical fluid solvent effects on chemical reaction rates. Molecular dynamics and Monte Carlo simulations will be used to characterize the pressure and temperature dependence of both the static and dynamic components of the solvation effects. For both of these components, critical tests of theoretical methods against the simulation results will be used to determine the importance of behaviors which are unique to SCF solvents, such as clustering, and to identify which of these must be incorporated into theoretical models designed specifically to treat supercritical solvent effects. %%% Supercritical fluid solvents have proven to be an exciting medium for chemical reactions, both for the oxidative destruction of hazardous organics and for the selective synthesis of commodity chemicals. The uniqueness of supercritical fluid solvents arises because their solvating properties may be changed dramatically with only modest changes in pressure and temperature. The proposed theoretical studies will provide a significant advance in our molecular level understanding of these technologically important solvents.