Water interfaces: structure and vibrational spectroscopy from ab initio simulations
1Institute of Physics, Johannes Gutenberg Universität, Mainz, Germany
At the interface, the properties of water can be rather different from those observed in the bulk. In this seminar I will present an overview of our computational approach to understand water structure and dynamics at the interface including atomistic and electronic structure details. In particular I will show how Density Functional Theory -based molecular dynamics simulations (DFT-MD) of solid/water and water/vapor interfaces can provide a microscopic interpretation of recent experimental results from surface sensitive vibrational Sum Frequency Generation spectroscopy (SFG) [1,2]. As an example, the organization of water at the fluorite/water interface over a wide pH range will be discussed. Moreover the energy relaxation in water at the interface will be also addressed, in connection to recent vibrational pump-probe experiments.
 R. Khatib, E. H. G. Backus, M. Bonn, M.-J. Perez-Haro, M.-P. Gaigeot, and M. Sulpizi, Scie. Rep. 6, 24287 (2016)
 R. Khatib and M. Sulpizi, J. Phys. Chem. Lett. DOI:10.1021/acs.jpclett.7b00207 (2017)