Title:	Modelling of quantum dynamics and hydrogen bonding of aqueous solutions
DNr:	NAISS 2025/5-61
Project Type:	NAISS Medium Compute
Principal Investigator:	Victor Kimberg <kimberg@kth.se>
Affiliation:	Kungliga Tekniska högskolan
Duration:	2025-02-25 – 2026-03-01
Classification:	10302 10402
Homepage:	https://www.kth.se/profile/kimberg/page/research-activities
Keywords:

Abstract

The dynamics of chemical reactions in solution is of paramount importance in fields ranging from biology to materials science. Because the hydrogen-bond network and proton dynamics govern the behavior of water solutions, they have been the subject of numerous studies over the years. In the present proposal we plan to investigate quantum dynamics and hydrogen bond network formation on the most advanced theoretical level combining high quality ab initio and TDDFT simulations with fully quantum description of the nuclear wave packet dynamics. The main goal of this project is a comprehensive description of the aqueous solution of ammonia in order to understand formation of the resonant inelastic x-ray scattering spectra (RIXS). Our theoretical studies will be accompanied by experiments performed at MAX IV synchrotron of ultra-high resolution within a collaboration network. These combined theoretical-experimental results would undoubtedly bring about a new level of insights in the studied phenomena. We have large experience with simulations of liquid water that were published already in a set of high-profile papers, which confirm robustness of our approach.