NSF Young Investigator: Theoretical Studies of Solvent Effects on Solute Reactivity

NSF 青年研究员：溶剂对溶质反应性影响的理论研究

• 批准号: 9457365
• 负责人: Susan Tucker
• 金额: $ 31.25万
• 依托单位: University of California-Davis
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1994
• 资助国家: 美国
• 起止时间: 1994-08-01 至 2000-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9457365&HistoricalAwards=false
• 关键词: NSF; Young; Investigator; Theoretical; Studies

Susan Tucker is supported by an NSF Young Investigator Grant from the Theoretical and Computational Chemistry Program to study solvent effects on solute reactivity in supercritical fluids. In the supercritical regime, solvent properties vary dramatically, but continuously, with modest changes in temperature and pressure. Tucker will use computer simulation techniques, such as reactive flux molecular dynamics and umbrella sampling Monte Carlo, to explore the microscopic details of both dynamic and static solvent effects on solute reaction rates. Initially she will focus on the hydrolysis of alkyl aryl ethers, e.g. anisole, 2-methoxynaphthalene, in supercritical water. The rates of these charge transfer reactions are sensitive to solvent properties, and thus provide a stringent test of theoretical predictions. These reactions have also been subjected to extensive experimental studies. In addition, mathematical models for solvent effects within the generalized Langevin equation and the Caldeira-Leggett/Zwanzig Hamiltonian will be explored in order to develop new theories for describing the effect of changing solvent properties on solute reactivity. Supercritical fluids have found widespread application in many industrial extraction processes. They are also being used for environmental remediation. A unified theoretical description of the unique behaviors observed in supercritical fluid solvents would provide a significant contribution to predicting how thermodynamic conditions might affect solute reactivity in supercritical fluids, and aid in the development of industrial processes which make use of these technologically important solvents.

Susan Tucker获得了NSF青年研究者基金会的支持。 研究溶剂效应的理论和计算化学课程 超临界流体中溶质的反应性。 在超临界 制度，溶剂性质变化显着，但连续， 温度和压力的适度变化。 塔克会用电脑 模拟技术，如反应通量分子动力学， 伞抽样蒙特卡罗，探索微观细节， 动态和静态溶剂对溶质反应速率的影响。 最初 她将集中于烷基芳基醚，例如苯甲醚， 2-甲氧基萘，在超临界水中。 这些费用的费率 转移反应对溶剂性质敏感，因此提供 对理论预测的严格检验 这些反应也 进行了广泛的实验研究。 此外，本发明还提供了一种方法， 广义朗之万模型中溶剂效应的数学模型 方程和Caldeira-Leggett/Zwanzig哈密顿量将在 为了发展新的理论来描述变化的影响， 溶剂性质对溶质反应性的影响。 超临界流体在许多工业领域中得到了广泛的应用， 提取过程。 它们也被用于环境保护 补救措施 一个统一的理论描述的独特行为 在超临界流体溶剂中观察到的结果将提供显著的 对预测热力学条件如何影响 溶质在超临界流体中的反应性，并有助于开发 利用这些技术上重要的工业过程 溶剂.