Research Data Leeds Repository

Citation

Nasralla, Mazin and Laurent, Harrison and Alderman, Oliver and Dougan, Lorna (2025) Diffraction measurements and modelling underlying the text Solution Structure of Titan-Relevant Aqueous Ammonia by Neutron Diffraction. University of Leeds. [Dataset] https://doi.org/10.5518/1692

Dataset description

A data supplement to the article, "Solution Structure of Titan-Relevant Aqueous Ammonia by Neutron Diffraction", published in Communications Chemistry in August 2025 (https://doi.org/10.1038/s42004-025-01599-8). The data relates to the differential neutron scattering cross sections measurements, taken over the period 20-22 February 2023 at the ISIS Neutron and Muon Source, using the NIMROD diffractometer, with isotopically substituted samples of aqueous ammonia. The data presented includes the reduced neutron diffraction measurements (the mint files), a journal that will serve as a key to mint files, i.e., to which sample they relate, and the EPSR working directories. The EPSR Software is available at https://www.isis.stfc.ac.uk/Pages/Empirical-Potential-Structure-Refinement.aspx. At each iteration of EPSR, text files are output which summarise aspects of the simulation, and including the radial distribution functions that form the core of the results.

Keywords:	water, ammonia, neutrons
Subjects:	C000 - Biological sciences > C700 - Molecular biology, biophysics & biochemistry > C770 - Biophysical science
Divisions:	Faculty of Engineering and Physical Sciences > School of Physics and Astronomy
Related resources:	Location Type https://doi.org/10.1038/s42004-025-01599-8 Publication https://eprints.whiterose.ac.uk/id/eprint/228718/ Publication
License:	Creative Commons Attribution 4.0 International (CC BY 4.0)
Date deposited:	12 Aug 2025 13:41
URI:	https://archive.researchdata.leeds.ac.uk/id/eprint/1441
Additional details Additional details Creators or authors: Creators ORCID Other ID Email Primary affiliation Primary affiliation ID Primary affiliation ID type Secondary affiliation Secondary affiliation ID Secondary affiliation ID type Nasralla, Mazin https://orcid.org/0000-0001-8915-9015 University of Leeds https://ror.org/024mrxd33 ror Laurent, Harrison https://orcid.org/0000-0002-8925-4773 University of Leeds https://ror.org/024mrxd33 ror Alderman, Oliver https://orcid.org/0000-0002-2342-811X ISIS Neutron and Muon Source https://ror.org/01t8fg661 ror Dougan, Lorna https://orcid.org/0000-0002-2620-5827 University of Leeds https://ror.org/024mrxd33 ror Type of data: Dataset Research funders: Engineering and Physical Research Council, European Research Council, UKRI Grant numbers: EP/P02288X/1, Consolidator Fellowship, Frontier Research Fellowship Publication date: 2025 Resource language: English Metadata language: English Publisher: University of Leeds Last Modified: 12 Aug 2025 14:11

Files

Documentation

Readme [4kB] Readme [4kB] Readme [4kB] Security: Anyone File name: readme.txt Content type: Documentation Mime-Type: text/plain License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 4kB

Data

Ammonia water 273 [17MB] Ammonia water 273 [17MB] Ammonia water 273 [17MB] Security: Anyone File name: Ammonia_water_273.zip Content type: Data Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 17MB

Ammonia water 298 [10MB] Ammonia water 298 [10MB] Ammonia water 298 [10MB] Security: Anyone File name: Ammonia_water_298.zip Content type: Data Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 10MB

Liquid water 298 [6MB] Liquid water 298 [6MB] Liquid water 298 [6MB] Security: Anyone File name: Liquid_Water_298.zip Content type: Data Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 6MB