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.
Neutron Compton scattering and transmission as probes of surface hydroxyl group dynamics in glasses.
Abstract: Metal-oxide glass surfaces, such as silica-based and mixed oxides, often exhibit hydroxyl (?OH) terminations under ambient or water-rich conditions. These groups influence adhesion, catalysis, and functionalization by enabling hydrogen bonding and providing sites for covalent coupling agents. Despite extensive study, questions persist about the chemical dynamics of surface hydroxyls in disordered systems, especially regarding anharmonic and quantum effects often overlooked in ab initio models. We will use neutron Compton scattering (NCS) and neutron transmission (NT) to probe the nuclear dynamics of surface ?OH protons in Li2O, B2O3, 40Li2O?60B2O3, and 10Li2O?90B2O3. Our initial data show that NCS and NT are sensitive to native ?OH concentrations on the surface of Li2O, B2O3, 40Li2O?60B2O3, and 10Li2O?90B2O3. Samples will be heated at 100?550°C to vary ?OH content, then cooled to room temperature for measurements. NCS will provide nuclear kinetic energies of Li, B, O, and hydrogen, while NT will yield total cross-section curves reflecting vibrational dynamics. We will complement density functional theory with molecular dynamics, using a neural-network-derived potential in DeePMD. Together, these experiments and computations will clarify the often overlooked quantum effects of surface hydroxyls.
Principal Investigator: Dr Margit Fabian
Local Contact: Dr Matthew Krzystyniak
Experimenter: Dr Svemir Rudic
DOI: 10.5286/ISIS.E.RB2520065
ISIS Experiment Number: RB2520065
| Part DOI | Instrument | Public release date | Download Link |
|---|---|---|---|
| 10.5286/ISIS.E.RB2520065-1 | VESUVIO | 25 February 2029 | 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],
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For Example:
Dr Margit Fabian et al; (2026): Neutron Compton scattering and transmission as probes of surface hydroxyl group dynamics in glasses., STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.RB2520065
Data is released under the CC-BY-4.0 license.
