Understanding Water Relaxation Dynamics at Interfaces (A04)

该项目的目的是开发多尺度方法来了解水中界面和受限环境中的振动能量弛豫机制。在第一个资助期，我们开发了一种基于单分子激发和使用新的描述子来描述分子振动弛豫的有效方法。在第二个资助期，我们计划包括核量子效应(NQE)，这在水中可能是重要的。我们的目标是发展一种多分辨方案，其中电子结构包括一个有效力场，它准确地再现了高水平的从头计算，而NQE是用路径积分形式显式处理的。

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.