Research Data Leeds Repository

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

Laurent, Harrison and Youngs, Tristan G. A. and Headen, Thomas F. and Soper, Alan K. 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
Divisions:	Faculty of Engineering and Physical Sciences > School of Physics and Astronomy
Related resources:	Location Type https://doi.org/10.1038/s42004-022-00726-z Publication
License:	Creative Commons Attribution 4.0 International (CC BY 4.0)
Date deposited:	28 Jul 2022 08:30
URI:	http://archive.researchdata.leeds.ac.uk/id/eprint/1005
Additional details Additional details Creators: Creators ORCID Other ID Email Primary affiliation Primary affiliation ID Primary affiliation ID type Secondary affiliation Secondary affiliation ID Secondary affiliation ID type Laurent, Harrison https://orcid.org/0000-0002-8925-4773 University of Leeds Youngs, Tristan G. A. https://orcid.org/0000-0003-3538-5572 Rutherford Appleton Laboratory Headen, Thomas F. https://orcid.org/0000-0003-0095-5731 Rutherford Appleton Laboratory Soper, Alan K. https://orcid.org/0000-0002-7903-8356 Rutherford Appleton Laboratory Dougan, Lorna https://orcid.org/0000-0002-2620-5827 University of Leeds Type of data: Dataset Research funders: University of Leeds, STFC Publication date: 2022 Resource language: English Publisher: University of Leeds Contact Email Address: h.laurent@leeds.ac.uk Last Modified: 19 Jan 2023 13:09

Files

Documentation

Legend [1kB] Legend [1kB] Legend [1kB] Visible to: Anyone File name: Legend.txt Content type: Documentation Description: Text file explaining the purpose of each file Mime-Type: text/plain License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 1kB

Data

RDFs [204kB] RDFs [204kB] RDFs [204kB] Visible to: Anyone File name: Aqueous_TMAO_RDFs.xlsx Content type: Data Description: site-site radial distribution functions relevant to publication fpr each of the 5 data sets Mime-Type: application/vnd.openxmlformats-officedocument.spreadsheetml.sheet License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 204kB

Hydrogen bonding distributions [24kB] Hydrogen bonding distributions [24kB] Hydrogen bonding distributions [24kB] Visible to: Anyone File name: Hydrogen_bonding.xlsx Content type: Data Description: hydrogen bond energy distributions for pairs of molecules for each data set Mime-Type: application/vnd.openxmlformats-officedocument.spreadsheetml.sheet License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 24kB

Scattering data [317kB] Scattering data [317kB] Scattering data [317kB] Visible to: Anyone File name: Scattering_data.xlsx Content type: Data Description: Raw shifted scattering data and associated fits from EPSR to 5 data sets Mime-Type: application/vnd.openxmlformats-officedocument.spreadsheetml.sheet License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 317kB

Program

Low pressure water code [27kB] Low pressure water code [27kB] Low pressure water code [27kB] Visible to: Anyone File name: H2O25barcode.py Content type: Program Description: Analysis code to calculate hydrogen bonding properties from associated EPSR simulation License: MIT License File size: 27kB

High pressure water code [27kB] High pressure water code [27kB] High pressure water code [27kB] Visible to: Anyone File name: H2O4kbarcode.py Content type: Program Description: Analysis code to calculate hydrogen bonding properties from associated EPSR simulation License: MIT License File size: 27kB

Low pressure TMAO code [120kB] Low pressure TMAO code [120kB] Low pressure TMAO code [120kB] Visible to: Anyone File name: TMAO25barcode.py Content type: Program Description: Analysis code to calculate hydrogen bonding properties from associated EPSR simulation License: MIT License File size: 120kB

High pressure TMAO code [120kB] High pressure TMAO code [120kB] High pressure TMAO code [120kB] Visible to: Anyone File name: TMAO4kbarcode.py Content type: Program Description: Analysis code to calculate hydrogen bonding properties from associated EPSR simulation License: MIT License File size: 120kB

High pressure TMAO code V3 [97kB] High pressure TMAO code V3 [97kB] High pressure TMAO code V3 [97kB] Visible to: Anyone File name: TMAO4kbarV3code.py Content type: Program Description: Analysis code to calculate hydrogen bonding properties from associated EPSR simulation License: MIT License File size: 97kB

MIT Licence for code [1kB] MIT Licence for code [1kB] MIT Licence for code [1kB] Visible to: Anyone File name: mit_licence.txt Content type: Program Mime-Type: text/plain License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 1kB