Understanding Water Relaxation Dynamics at Interfaces (A04)

该项目的目的是开发多尺度方法来理解界面处和受限环境中水中振动能量弛豫的机制。在第一个资助期内，我们开发了一种有效的方法来描述基于单分子激发和使用新的描述符的分子振动弛豫。在第二个资助期，我们计划包括核量子效应（NQE），这在水中可能很重要。我们的目标是开发一个多分辨率的计划，其中电子结构包括一个有效的力场，准确地再现高层次的从头计算，而NQE明确解决的路径积分形式主义。

The aim of the project is to develop multiscale approaches to understand the mechanisms of vibrational energy relaxation in water at interfaces and in confined environment. In the first funding period, we have developed an efficient method to describe molecular vibrational relaxation based on single molecule excitations and the use of new descriptors. In the second funding period, we plan to include nuclear quantum effects (NQEs), which may be important in water. We aim to develop a multi resolution scheme where the electronic structure is included with an effective force field, which accurately reproduces high-level ab initio calculations, while the NQEs are explicitly addressed with the path integral formalism.