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）获得了理论与计算化学项目的奖励，以研究开发用于模拟液-液界面的分子动力学技术。研究人员考虑了两种不同的过程：液-液界面的光诱导电子转移；相转移催化了液-液界面的SN2反应。许多对环境科学、能量储存和催化等不同领域具有重要意义的化学反应都发生在液体界面上。为了了解界面区域对化学反应性的影响，需要对这些系统进行分子上的详细了解。表面特异性实验技术的进步为化学物质在液体界面上的光谱学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上分子相互作用的本质有价值的了解，但界面区域的巨大复杂性需要在这些系统的理论建模和理解方面取得补充进展。这项工作通过提供对液体界面区域对化学反应性影响的基本理解而具有更广泛的影响。通过对参与研究的学生的教育和培训，它正在产生进一步的广泛影响。

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.