Solvation in Supercritical Fluids

超临界流体中的溶剂化

• 批准号: 9980383
• 负责人: Mark Maroncelli
• 金额: $ 34.83万
• 依托单位: Pennsylvania State Univ University Park
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1999
• 资助国家: 美国
• 起止时间: 1999-12-01 至 2002-11-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9980383&HistoricalAwards=false
• 关键词: Solvation; Supercritical; Fluids

Professor Mark Maroncelli of Pennsylvania State University is supported by a grant from Experimental Physical Chemistry to perform experimental and theoretical studies on the nature of solvation of molecules in supercritical fluids. Currently in this subarea of ultrafast solution dynamics, there are anomalies in the results that may be interpreted as density inhomogeneities local to the solute (although this is still controversial) and, therefore, supercritical fluids are more complex than previously thought. A simple nonreactive solute/supercritical solvent system will be quantitatively modeled and then simulations will be performed to view the molecular interactions from spatial and dynamic points of view. Analytical models will be constructed that one could use to predict the solvation effects using well-known solute and solvent properties. This model will be used to predict experimental observations on solute diffusion, relaxation and chemical reaction rates in supercritical fluids at various temperatures and pressures. Professor Maroncelli will conduct experiments simultaneously with theoretical work. Anthracene in supercritical carbon dioxide is one chemical system being probed. This work is especially timely because of the interest in supercritical solvents for a wide variety of applications such as environmentally benign processing and remediation as well as separations and extraction. Supercritical solvation has extremely important industrial applications, and a more complete theoretical understanding of this phenomenon will have an important impact.

宾夕法尼亚州立大学的Mark Maroncelli教授得到实验物理化学的资助，对超临界流体中分子溶剂化的性质进行实验和理论研究。 目前，在超快溶液动力学的这一子领域，有异常的结果，可以解释为密度不均匀性局部的溶质（虽然这仍然是有争议的），因此，超临界流体比以前认为的更复杂。 一个简单的非反应性溶质/超临界溶剂系统将定量建模，然后进行模拟，以查看从空间和动态的角度来看分子间的相互作用。 分析模型将被构建，人们可以用来预测使用众所周知的溶质和溶剂的性质的溶剂化效应。 该模型将被用来预测在各种温度和压力下的超临界流体中的溶质扩散，弛豫和化学反应速率的实验观察。 Maroncelli教授将在理论工作的同时进行实验。超临界二氧化碳中的蒽是一个正在探索的化学体系。 这项工作是特别及时的，因为在超临界溶剂的各种应用，如环境友好的处理和补救以及分离和提取的兴趣。 超临界溶剂化具有极其重要的工业应用，对这一现象更完整的理论认识将产生重要影响。