ISIS Neutron and Muon Source Data Journal

Looking back at the structure of pure liquid methanol

Abstract: We request 4 days on SANDALS to acquire the complementary isotopically varied contrast for pure liquid methanol. In conjunction with synchrotron measurements on IN15-1 XPDF, we will test 3 established force fields, in addition to 3 more recent ones, to investigate more closely the subtle differences in structure arising from the use of different force fields. By looking at three temperature points, we aim to reinvestigate the propensity of methanol of forming chains and cyclic motifs, as well as the presence in solution of the overlooked CH···O weak hydrogen bonding via the methyl groups. We will then use the EPSR refined configuration as a starting point for molecular dynamics simulations, which will be critical to provide experimentally validated starting configurations for MD, to establish the life-time of the hydrogen bonds, and the presence of cooperative/anticooperative behaviour.

Principal Investigator: Dr Camilla Di Mino
Experimenter: Dr Tom Headen
Local Contact: Dr Zachary Amato
Experimenter: Dr Adam Clancy

DOI: 10.5286/ISIS.E.RB2510348

ISIS Experiment Number: RB2510348

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 Camilla Di Mino et al; (2025): Looking back at the structure of pure liquid methanol, STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.RB2510348

Data is released under the CC-BY-4.0 license.