Supercritical Fluid Solvent Effects on Chemical Reaction Rates

Susan Tucker博士获得了理论和计算化学计划的资助，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溶剂化效应的静态和动态组分的压力和温度依赖性。对于这两个组成部分，将使用理论方法对模拟结果进行关键测试，以确定SCF溶剂特有的行为（如聚类）的重要性，并确定哪些行为必须纳入专门设计用于处理超临界溶剂效应的理论模型。超临界流体溶剂已被证明是一种令人兴奋的化学反应介质，无论是对有害有机物的氧化破坏还是对商品化学品的选择性合成。超临界流体溶剂的独特之处在于，它们的溶剂化性质可能在压力和温度的轻微变化下发生巨大变化。提出的理论研究将为我们在分子水平上对这些技术上重要的溶剂的理解提供重大进展。

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.