Ab initio simulation of particle momentum distributions in high-pressure water

Applying pressure to water reduces the average oxygen-oxygen distance, and facilitates the delocalisation of protons along the hydrogen bond. This pressure-induced delocalisation is further enhanced by the quantum nature of hydrogen nuclei, which is very significant even well above room temperature. Here we will evaluate the quantum kinetic energy and the particle momentum distribution of hydrogen and oxygen nuclei in water at extreme pressure, using ab initio path integral molecular dynamics. We will show that (transient) dissociation of water molecules induce measurable changes in the kinetic energy hydrogen atoms, although current deep inelastic scattering experiments are probably unable to capture the heterogeneity of the sample.


Published in:
Journal of Physics: Conference Series, 571, 012011
Presented at:
6th Workshop in Electron Volt Neutron Spectroscopy: Frontiers and Horizons, Abingdon, UK, 20–21 January 2014
Year:
2014
Publisher:
Bristol, IOP Publishing Ltd
ISSN:
1742-6588
Laboratories:




 Record created 2014-12-19, last modified 2018-03-17

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