Molecular Dynamics Simulations of Chemical Reactions at Liquid Interfaces

加州大学圣克鲁斯分校的伊兰·本杰明在继续研究液/液和液/气界面方面得到了理论和计算化学计划的支持。他使用平衡和非平衡分子动力学计算机模拟来考虑三个液体界面系统，这三个系统对于促进我们对独特界面环境的理解具有重要的潜力。这三个具体的项目是1)吸附在液/气界面上的物种的光解离；2)在液/液界面使用真实的双电层离子分布的电荷转移反应；以及3)水和自组装有机单层之间界面上附着的发色团的光谱和反应活性。本杰明博士将研究的系统都可能对环境科学和电化学等领域产生广泛的影响。此外，通过其他人的工作可以获得大量的实验数据，这些研究将为比较和解释提供急需的基础。

Ilan Benjamin of the University of California in Santa Cruz is supported by the Theoretical and Computational Chemistry Program in his continuing research on liquid/liquid and liquid/vapor interfaces. He employs equilibrium and non-equilibrium molecular dynamics computer simulations to consider three liquid interfacial systems that are important for their potential in furthering our understanding of the unique interface environment. The three specific projects are 1) photodissociation of species adsorbed at the liquid/vapor interface; 2) charge transfer reactions using a realistic electrical double layer ionic distribution at a liquid/liquid interface; and 3) spectroscopy and reactivity of attached chromophores at an interface between water and a self-assembled organic monolayer.The systems that Dr. Benjamin will study all have a potentially broad impact on such areas as environmental science and electrochemistry. In addition, a significant amount of experimental data is available through the work of others, and these studies will provide a much-needed basis for comparison and interpretation.