Molecular dynamics simulations of chemical reactions and interactions at liquid interfaces

加州大学圣克鲁斯分校的伊兰·本杰明(Ilan Benjamin)获得了理论和计算化学计划颁发的奖项，该奖项旨在开发用于模拟液-液界面的分子动力学技术。研究中考虑了两种不同的反应过程：液-液界面光诱导电子转移和液-液界面相转移催化SN2反应。许多重要的化学反应如环境科学、储能和催化等都发生在液界面上。为了了解界面区域对化学反应活性的影响，需要从分子上详细了解这些体系。表面特定实验技术的进步为化学物质在液体界面的光谱和反应性提供了许多新的结果。虽然这些有助于对液体界面分子相互作用的本质有价值的洞察，但界面区域的巨大复杂性需要在理论建模和对这些系统的理解方面取得互补的进展。这项工作提供了对液体界面区域对化学反应的影响的基本理解，从而产生了更广泛的影响。通过对参与研究的学生进行教育和培训，它正在产生更广泛的影响。

Ilan Benjamin of the University of California Santa Cruz is supported by an award from the Theoretical and Computational Chemistry program for research to develop molecular dynamics techniques for the simulation of liquid-liquid interfaces. Two different processes are being considered: photoinduced electron transfer at liquid-liquid interfaces; and phase transfer catalyzed SN2 reactions at liquid-liquid interfaces.Many chemical reactions of importance to diverse fields such as environmental sciences, energy storage and catalysis occur at liquid interfaces. To understand the influence of the interface region on chemical reactivity, a molecularly detailed understanding of these systems is required. Advances in surface-specific experimental techniques have provided numerous new results on the spectroscopy and reactivity of chemical species at liquid interfaces. While these have helped gain valuable insight into the nature of molecular interactions at liquid interfaces, the vast complexity of the interfacial region requires complimentary progress in the theoretical modeling and understanding of these systems. This work is havintg a broader impact by providing a fundamental understanding of the effect of the liquid interface region on chemical reactivity. It is having a further broad impact through the education and training of students involved in the research.