Experimental and Theoretical Studies of Model Chemical Reactions Under Variable Pressure and Temperature

在这个项目中，在实验物理化学计划的 化学部，Ben-Amotz将研究溶质-溶剂的影响 化学反应中的相互作用， 温度依赖的光学光谱研究以及 理论建模 解离、异构化和离子配对模型 反应将被研究，并在平衡常数的变化， 模型反应将在有机溶剂中以及在 超临界氩、氙和水，使用高压拉曼、FTIR， 金刚石顶砧超临界流体中的紫外/可见光谱 压力电池 结果将用于测试理论模型 从液体微扰理论推导出， 方法以及半经验扰动硬流体（PHF）模型。 预测和实验结果将在一个广泛的压力进行比较 以及在液体和超临界流体溶剂中的温度范围。 使用预测模型计算系统属性的价值， 特别是在极端温度或压力条件下， 得到工程师的广泛认可。 这些研究将有助于 我们预测化学反应平衡的能力 极端和复杂的凝聚相条件。 这项工作的结果 可能对工业化学合成、废物处理 回收和分离技术。

In this project in the Experimental Physical Chemistry Program of the Chemistry Division, Ben-Amotz will study the influence of solute-solvent interactions on chemical reactions using pressure- and temperature-dependent optical spectroscopic studies as well as theoretical modeling. Dissociation, isomerization, and ion-pairing model reactions will be studied, and changes in the equilibrium constants for model reactions will be measured in organic solvents as well as in supercritical argon, xenon, and water using high-pressure Raman, FTIR, and UV/visible spectroscopies in diamond anvil supercritical fluid pressure cells. The results will be used to test theoretical models derived from liquid perturbation theory using both a first-principles approach as well as a semi-empirical perturbed hard fluid (PHF) model. Predicted and experimental results will be compared over a wide pressure and temperature range in both liquid and supercritical fluid solvents. The value of using predictive models to calculate properties of systems, especially those under extreme conditions of temperature or pressure, has become widely recognized by engineers. These studies will contribute to our ability to predict chemical reaction equilibria under increasingly extreme and complex condensed phase conditions. The results of this work are likely to be important to industrial chemical synthesis, waste recovery, and separation technologies.