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.
Temperature-dependent ordering of confined water in MIL-100(Fe) using neutron scattering
Abstract: MOFs are coordination polymers with an open framework that has potentially accessible pores. In fact, it is this property that allows them to be used as storage systems for different types of molecules. However, the dependence of adsorption on temperature in the liquid phase has been less studied, and it is the aim of this proposal. We propose a neutron total scattering study on MIL-100(Fe) to investigate a sharp, unexpected temperature-induced change in the density of MOF particles immersed in water when transitioning from ~20 ºC to 30 ºC. This was detected via magnetic sustentation experiments on paramagnetic MOF systems during liquid-phase adsorption processes, and we hypothesize an abrupt hydrogen-bonding rearrangement in confined water in that range. By measuring deuterated MIL-100(Fe) fully hydrated with H?O, D?O, and 50:50 mixtures at 10 °C and 35 °C, we aim to reconstruct atomistic hydration structures using EPSR modelling at both temperatures. By comparing EPSR-derived pair correlation functions, we aim to assess whether a discrete structural transition in confined water explains the observed macroscopic density changes. This knowledge will have a profound impact in many areas where adsorption from liquid is a key feature including catalysis, capture, separation and controlled release.
Principal Investigator: Dr Maite Perfecto-Irigaray
Experimenter: Mr Napal Jon
Experimenter: Dr Marta Falkowska
Experimenter: Dr Rubén Pérez
Experimenter: Dr Garikoitz Beobide
Experimenter: Dr Oscar Castillo
Local Contact: Dr Tom Headen
Experimenter: Dr Sonia Pérez
Experimenter: Dr Terri-Louise Hughes
DOI: 10.5286/ISIS.E.RB2520315
ISIS Experiment Number: RB2520315
| Part DOI | Instrument | Public release date | Download Link |
|---|---|---|---|
| 10.5286/ISIS.E.RB2520315-1 | NIMROD | 07 March 2029 | Download |
Publisher: STFC ISIS Neutron and Muon Source
Data format: RAW/Nexus
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Data Citation
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[author], [date], [title], [publisher],
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For Example:
Dr Maite Perfecto-Irigaray et al; (2026): Temperature-dependent ordering of confined water in MIL-100(Fe) using neutron scattering , STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.RB2520315
Data is released under the CC-BY-4.0 license.
