Research Data Leeds Repository
Under Pressure: The Structure of Water in Compressed Aqueous Trimethylamine N-Oxide - dataset
Citation
Laurent, Harrison and Youngs, Tristan G. A. and Headen, Thomas F. and Soper, Alan and Dougan, Lorna (2022) Under Pressure: The Structure of Water in Compressed Aqueous Trimethylamine N-Oxide - dataset. University of Leeds. [Dataset] https://doi.org/10.5518/1125
Dataset description
The following data are produced by using “empirical potential structure refinement” (EPSR) to analyse neutron scattering data on pressurised water and aqueous trimethylamine N-oxide. Experimental data are corrected for multiple scattering, attenuation, and inelasticity effects prior to EPSR. This produces a simulated box of atoms whose structure is consistent with the corrected experimental scattering data. This box is further analysed using custom analysis routines provided to calculate hydrogen bonding interaction energies between pairs of molecules.
Subjects: | F000 - Physical sciences > F300 - Physics | ||||
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Divisions: | Faculty of Engineering and Physical Sciences > School of Physics and Astronomy | ||||
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License: | Creative Commons Attribution 4.0 International (CC BY 4.0) | ||||
Date deposited: | 28 Jul 2022 08:30 | ||||
URI: | https://archive.researchdata.leeds.ac.uk/id/eprint/1005 | ||||