Molecular Dynamics Simulation of Chemical Reactions at Liquid Interfaces

加州大学圣克鲁斯分校的伊兰·本杰明由理论和计算化学计划资助，继续他在液体界面化学反应的分子动力学模拟研究方面的理论工作。平衡和非平衡分子动力学、计算机模拟和连续介质静电和扩散模型将被用来研究界面的独特特征如何影响几个化学反应体系的行为。需要研究的问题包括：1)液/汽界面上的溶质调节和反应；2)液体混合物液/汽界面上的反式异构化反应；3)大分子疏水离子在液/液界面上的转移；以及4)电化学液/液界面上的离子配对。化学领域的一个重要挑战是在分子水平上了解溶剂介质对化学反应的影响。大多数商业上重要的化学反应都发生在溶液中，并且经常在催化剂存在的情况下进行。近年来，飞秒时间分辨光谱和非线性光谱等凝聚态实验技术的发展，为液-气、液-液界面的化学研究提供了新的信息。本杰明的理论工作将有助于为这一新的实验信息提供分子水平的解释。

Ilan Benjamin, University of California Santa Cruz, is funded by a grant from the Theoretical and Computational Chemistry Program to continue his theoretical work in the study of molecular dynamic simulations of chemical reactions at liquid interfaces. Equilibrium and non-equilibrium molecular dynamics computer simulations and continuum electrostatic and diffusion models will be used to investigate how the unique characteristics of the interface affect the behavior of several chemically reactive systems. The problems to be studied include: 1) solute accommodation and reactions at the water liquid/vapor interface; 2) gauche-trans isomerization reactions at the liquid/vapor interface of liquid mixtures; 3) transfer of large hydrophobic ions across the liquid/liquid interface; and 4) ion pairing at the electrochemical liquid/liquid interface. An important challenge in the field of chemistry is to understand at the molecular level the effect of the solvent medium on chemical reactions. Most chemical reactions of commercial importance occur in solution and are frequently carried out in the presence of a catalyst. Recent development of a number of condensed phase experimental techniques, such as femtosecond time-resolved spectroscopy and non-linear spectroscopy, have provided new information on chemistry at the liquid-vapor and liquid-liquid interfaces. Benjamin's theoretical work will help to provide a molecular level interpretation of this new experimental information.