ISIS Neutron and Muon Source Data Journal

Combining Molecular Dynamics Simulations with QENS to improve the current water models for understand the dynamics of water molecules in NaX

Abstract: The structure and dynamics of water molecules in the presence of non-trivial confinement in porous systems has always created a lot of interest, both from an experimental and theoretical point of view. Specifically, inorganic materials used as hosts of small guest molecules are important for industrial and environmental applications. In the case of NaX, which have industrial application, several studies have been carried out with the objective of obtaining more clues about how the behaviour of the confined water is. We propose to employ QENS to measure the diffusivity of H2O within the faujasite NaX holes as a function of water content at three different temperatures and compare and test the accuracy of current water models.

Principal Investigator: Dr JOSE MARTINEZ-GONZALEZ
Experimenter: Dr Matthew Krzystyniak
Experimenter: Professor Giovanni Romanelli
Experimenter: Dr Victoria Garcia Sakai
Local Contact: Dr Ian Silverwood
Experimenter: Dr Matthias Gutmann

DOI: 10.5286/ISIS.E.RB1920258

ISIS Experiment Number: RB1920258

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 JOSE MARTINEZ-GONZALEZ et al; (2019): Combining Molecular Dynamics Simulations with QENS to improve the current water models for understand the dynamics of water molecules in NaX, STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.RB1920258

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