Under Pressure: The Structure of Water in Compressed Aqueous Trimethylamine N-Oxide - dataset

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.