Molecular cluster of citric acid in water solution

DOI

Citric acid is not only a molecule of fundamental importance for cell respiration but also used in multiple and varied industrial applications including food industry and pharma. The compound shows a high solubility in water and an can easily be supersaturated. In addition, citric acid crystallises in two different crystal forms from the same water solutions: the anhydrous crystal form results from slow cooling whilst rapid cooling leads to the monohydrate. This points towards aggregation in solution that is carried over to the hydrate, i.e. the interactions are 'frozen out' during crystallisation. It is the aim of this proposal to collect data on the solution state and investigate these by means of reverse Monte-Carlo simulations. Particular interest is in the solvation shells of the molecules, which will be compared to the neutron crystal structures and derived interaction energies.

Identifier
DOI https://doi.org/10.5286/ISIS.E.90592783
Metadata Access https://icatisis.esc.rl.ac.uk/oaipmh/request?verb=GetRecord&metadataPrefix=oai_datacite&identifier=oai:icatisis.esc.rl.ac.uk:inv/90592783
Provenance
Creator Dr Katharina Edkins; Dr Silvia Imberti; Dr Robert Edkins; Dr Abdessamad Kaassis
Publisher ISIS Neutron and Muon Source
Publication Year 2021
Rights CC-BY Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/
OpenAccess true
Contact isisdata(at)stfc.ac.uk
Representation
Resource Type Dataset
Discipline Photon- and Neutron Geosciences
Temporal Coverage Begin 2018-03-02T09:00:00Z
Temporal Coverage End 2018-03-12T10:46:49Z