Anomalous Water

Project leader

Funding source

Swedish Research Council - Vetenskapsrådet (VR)

Project Details

Start date: 01/01/2017
End date: 31/12/2020
Funding: 3000000 SEK


Understanding the structure and dynamics of the H-bonding network in water is essential for many problems in chemistry, physics and biology. Here we will develop and apply improved techniques to compute x-ray spectroscopic observables for water where we specifically include the core-hole-induced dynamics following the absorption of the x-ray photon. We will extend our semiclassical Kramers-Heisenberg approach to include curve-hopping and resonant excitation. This will be important in order to finally reproduce experimental x-ray emission spectra from a simulated structure – or conclude that the simulations need to be further improved.

We will address the structure and dynamics of water and solutions on different length- and time-scales by analyzing probe-probe x-ray scattering data to address the true ground state dynamics also in collective motions on a larger length-scale than hitherto possible. We will develop and apply simulation techniques to model X-ray Photon Correlation Spectroscopy (XPCS) and X-ray Cross-Correlation Analysis (XCCA) from measured speckle patterns that can reveal hidden local symmetries in disordered materials. In synergy with the experimental effort simulation models will be developed to analyze the data. We will investigate whether the existence of the two water spin isomers, ortho and para, is of importance for the condensed phase. To this end we will collaborate with the authors of the LOWDIN any-particle quantum chemical code.

Last updated on 2017-03-04 at 09:15