ISIS Neutron and Muon Source Data Journal
This is a page describing data taken during an experiment at the ISIS Neutron and Muon Source. Information about the ISIS Neutron and Muon Source can be found at https://www.isis.stfc.ac.uk.
Hydrogen bond dynamics in sodium hydrogen bissulfate.
Abstract: Detailed research on the nature of hydrogen bond (HB), including the examination of the in?uence of the environment, e.g., crystal ?eld, on the structure and dynamics, is of prime importance for the understanding of proton conductivity and is vital for the design of new and improved materials with desired properties. A precise description of proton dynamics is essential for accurate characterisation and prediction of properties of H-bonded ferroelectrics. Crystalline sodium hydrogen bissulfate (SHBS) is a ferroelectric system with the shortest non-symmetric HB known in the literature. As the shapes of both incident neutron energy-dependent transmission (NT) and NCS peaks on Vesuvio depend on the atom-projected VDOSes and, thus, on the underlying PMFs, we propose to employ both techniques to investigate the local nuclear quantum dynamics of SHBS and its deuterated counterpart systems at 10K, 100K, 200K, 300K and 550K. In addition to the VESUVIO proposal, SXD and TOSCA proposals will be submitted. From the SXD data on a single crystal of the SHBS and its deuterated counterpart, the average and local structure (in terms of the thermal ellipsoids) will be established. TOSCA data will serve as a comparison with the ab initio computed O?H (O-D) stretching envelope. The use of isotopologues will enable us to perform a critical appraisal of isotope effects on the local structure and dynamics.
Experimenter: Dr Matthias Gutmann
Experimenter: Dr Kacper Druzbicki
Local Contact: Dr Matthew Krzystyniak
Experimenter: Dr Svemir Rudic
DOI: 10.5286/ISIS.E.RB2410014
ISIS Experiment Number: RB2410014
| Part DOI | Instrument | Public release date | Download Link |
|---|---|---|---|
| 10.5286/ISIS.E.RB2410014-4 | VESUVIO | 18 March 2028 | Download |
Publisher: STFC ISIS Neutron and Muon Source
Data format: RAW/Nexus
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Data Citation
The recommended format for citing this dataset in a research
publication is as:
[author], [date], [title], [publisher],
[doi]
For Example:
Dr Matthias Gutmann et al; (2025): Hydrogen bond dynamics in sodium hydrogen bissulfate., STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.RB2410014
Data is released under the CC-BY-4.0 license.
