Molecular Dynamics Simulation of Chemical Reactions at Liquid Interfaces

加州圣克鲁斯大学的伊兰·本杰明是由一笔赠款资助的 从理论和计算化学计划，继续他的 在分子动力学模拟研究的理论工作， 液体界面的化学反应。 平衡与非平衡 分子动力学计算机模拟和连续静电和 扩散模型将被用来研究如何独特的 界面的特性会影响几个 化学反应系统 需要研究的问题包括：1） 水-液-气界面上的溶质容纳和反应; 2)在液体/蒸气界面处的gauche-反式异构化反应 液体混合物; 3）大的疏水性离子穿过 液/液界面;和4）在电化学 液/液界面 化学领域的一个重要挑战是理解 分子水平上溶剂介质对化学反应的影响。 大多数具有商业重要性的化学反应发生在溶液中， 通常在催化剂存在下进行。 最近 发展了一些凝聚相实验技术，如 作为飞秒时间分辨光谱学和非线性光谱学， 提供了关于液体-蒸汽化学的新信息， 液-液界面。 本杰明的理论工作将有助于 为这个新的实验提供了分子水平的解释 信息.

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.