Diffraction measurements and modelling underlying the text Solution Structure of Titan-Relevant Aqueous Ammonia by Neutron Diffraction

Abstract

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