Experimental and Theoretical Studies of Microscopic Dynamics in Liquids

液体微观动力学的实验和理论研究

• 批准号: 0073228
• 负责人: John Fourkas
• 金额: $ 42.3万
• 依托单位: Boston College
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2000
• 资助国家: 美国
• 起止时间: 2000-07-15 至 2004-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0073228&HistoricalAwards=false
• 关键词: Experimental; Theoretical; Studies; Microscopic; Dynamics

Professor John Fourkas of Boston College is funded by the Experimental Physical Chemistry program to conduct experimental and theoretical studies on the dynamics and structure of bulk and confined liquids. While decades of ultrafast laser studies have revealed much about bulk liquid structure and solvation phenomena, the more complex problem of liquids in nanoporous structures is a new horizon in this field. Pools of liquids consisting of 100 molecules or less are typical. This proposal seeks to make measurements on liquids in sol-gel glasses, with the specific goals of determining how molecular shape influences liquid dynamics, how extreme confinement affects the behavior of liquids and how confinement affects phase-transition temperatures. The PI then proposes to conduct theoretical studies on liquids, adding the effects of anharmonicity of the intermolecular potential of a liquid into the computation of correlation functions using instantaneous normal mode theory. A successful outcome of this proposal would be new models of confined liquids that could predict phenomena relevant to geochemistry and biochemistry. Solvation has extremely important industrial applications, and a more complete theoretical understanding of this phenomenon could have an important impact. Practical examples of liquids in confined spaces include hydrocarbons in porous rocks, and water structured by biological molecules. There are also environmental implications of this work, in addressing the issue of flow of water and dissolved species in porous rock.

波士顿学院的约翰·富卡斯（John Fourkas）教授由实验物理化学计划资助，以进行实验和理论研究，以了解散装和约束液体的动态和结构。 虽然数十年的超快激光研究已经揭示了有关散装液体结构和溶剂化现象的大量揭示，但纳米多孔结构中液体的更复杂问题是该领域的新视野。 由100个或更少的分子组成的液体池是典型的。 该提案旨在对溶胶 - 凝胶玻璃中的液体进行测量，其特定目标是确定分子形状如何影响液体动力学，极端限制如何影响液体的行为以及限制如何影响相过渡温度。 然后，PI建议对液体进行理论研究，从而增加了使用瞬时正常模式理论的相关函数计算液体间分子潜能的过度性研究的影响。 该提案的成功结果将是可以预测与地球化学和生物化学有关的现象的新模型的新模型。 溶剂化具有极为重要的工业应用，对这种现象的理论理解更加完整，可能会产生重要的影响。狭窄空间中液体的实际例子包括多孔岩石中的碳氢化合物，以及由生物分子结构的水。这项工作也有环境的影响，解决了多孔岩石中的水和溶解物种的问题。