Solvation and Reaction Dynamics in Liquids and Molecular Clusters

液体和分子簇中的溶剂化和反应动力学

• 批准号: 9520619
• 负责人: Branka Ladanyi
• 金额: $ 40.95万
• 依托单位: Colorado State University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1995
• 资助国家: 美国
• 起止时间: 1995-08-01 至 1999-12-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9520619&HistoricalAwards=false
• 关键词: Solvation; Reaction; Dynamics; Liquids; Molecular

Professor Branka Ladanyi is supported by a grant from the Theoretical and Computational Chemistry Program to continue her theoretical work in the area of solvation and reaction dynamics in molecular liquids and molecular clusters. She will use a combination of formal theory and computer simulations to study the factors which influence solvation. Instantaneous normal mode analysis will be used as a means of describing the molecular events contributing to the short time dynamics of solvation. This tool will be used to study the dependence of solvation on the solute-solvent interactions resulting from solute electronic transitions and from solvent and solute vibrational degrees of freedom. Systems involving hydrogen bonding liquids, such as water and alcohols, will be studied to investigate the role which solute-solvent hydrogen bond formation plays in solvation dynamics. The question of the influence of solvents on the dynamics and outcome of chemical reactions is of central importance to chemistry, given that most chemical reactions in nature and in chemical industry occur in the presence of solvents. Ladanyi's research will help to gain a better understanding, on the molecular level, of the factors which determine the way chemical reactions are influenced by the presence of solvent.

Branka Ladanyi教授得到了理论和 计算化学计划，继续她的理论工作， 分子液体中的溶剂化和反应动力学领域， 分子簇 她将结合形式理论和 计算机模拟研究影响溶剂化的因素。 瞬时简正模态分析将被用作描述 分子事件有助于短时间动力学的 溶剂化 这个工具将被用来研究溶剂化的依赖性 溶质-溶剂相互作用由溶质电子 过渡和溶剂和溶质的振动自由度。 涉及氢键液体的系统，例如水和醇， 将研究的作用，溶质-溶剂氢 键的形成在溶剂化动力学中起作用。 溶剂对反应动力学和结果的影响问题， 化学反应是化学的核心重要性，因为大多数 自然界和化学工业中的化学反应发生在 溶剂的存在。 Ladanyi的研究将有助于获得更好的 在分子水平上，了解决定 化学反应受溶剂影响的方式。