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.
Transferability in Moonshine
Abstract: Transferability of interatomic potentials in molecular simulation is a core assumption upon which most forcefields are built. Yet, forcefields are often parameterised against limited experimental structural data in the condensed phase, or commonly none at all. We propose to investigate the structure of the ternary ?moonshine? mixture at four compositions, performing full isotopic substitution on each of the three components. This will yield a rich dataset by which recent advances in multi-configuration simulation analysis implemented in the Dissolve software can be fully explored, with a view to forming coherent workflows for similarly large parametric studies which are anticipated to form a significant part of the SANDALS-II programme.
Public release date: 20 December 2027
Principal Investigator: Dr Tristan Youngs
Experimenter: Mr Daniel Bradley
Experimenter: Mr Alexander Boswell
Experimenter: Dr Emma Barney
Experimenter: Dr Daniel Bowron
Local Contact: Dr Terri-Louise Hughes
Local Contact: Dr Oliver Alderman
DOI: 10.5286/ISIS.E.RB2420525-4
Parent DOI: 10.5286/ISIS.E.RB2420525
ISIS Experiment Number: RB2420525
Part Number: 4
This dataset is NOT yet publicly available.
The release date is: 20 December 2027
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Date of Experiment: 13 December 2024
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 Tristan Youngs et al; (2024): Transferability in Moonshine, STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.RB2420525-4
Data is released under the CC-BY-4.0 license.
