Solvation and Reaction Dynamics in Liquids and Molecular Clusters

Branka Ladanyi教授获得了理论和计算化学项目的资助，继续在分子液体和分子簇的溶剂化和反应动力学领域进行理论研究。她将结合形式理论和计算机模拟来研究影响溶剂化的因素。瞬时正态分析将被用作描述分子事件的一种手段，有助于溶剂化的短时间动力学。该工具将用于研究溶质电子跃迁和溶质和溶质振动自由度导致的溶质-溶剂相互作用对溶剂化的依赖。涉及氢键液体的系统，如水和醇，将研究溶质-溶剂氢键形成在溶剂化动力学中的作用。溶剂对化学反应的动力学和结果的影响问题对化学至关重要，因为自然界和化学工业中的大多数化学反应都是在溶剂存在的情况下发生的。Ladanyi的研究将有助于在分子水平上更好地理解决定溶剂存在对化学反应影响方式的因素。

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.