Project Details
Projekt
Understanding Water Relaxation Dynamics at Interfaces (A04)
Subject Area
Statistical Physics, Nonlinear Dynamics, Complex Systems, Soft and Fluid Matter, Biological Physics
Term
from 2014 to 2022
Project identifier
Deutsche Forschungsgemeinschaft (DFG) - Project number 233630050
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.
DFG Programme
CRC/Transregios
Applicant Institution
Johannes Gutenberg-Universität Mainz
Project Head
Professorin Dr. Marialore Sulpizi
