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Journal Article

The Structure of CaSO4 Nanorods: The Precursor of Gypsum

Authors
/persons/resource/stawski

Stawski,  Tomasz
3.5 Interface Geochemistry, 3.0 Geochemistry, Departments, GFZ Publication Database, Deutsches GeoForschungsZentrum;

Van Driessche,  Alexander E. S.
External Organizations;

/persons/resource/rogier

Besselink,  Rogier
3.5 Interface Geochemistry, 3.0 Geochemistry, Departments, GFZ Publication Database, Deutsches GeoForschungsZentrum;

Byrne,  Emily H.
External Organizations;

Raiteri,  Paolo
External Organizations;

Gale,  Julian D.
External Organizations;

/persons/resource/benning

Benning,  Liane G.
3.5 Interface Geochemistry, 3.0 Geochemistry, Departments, GFZ Publication Database, Deutsches GeoForschungsZentrum;

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4705905.pdf
(Postprint), 5MB

4705905_preprint.pdf
(Preprint), 3MB

Supplementary Material (public)
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Citation

Stawski, T., Van Driessche, A. E. S., Besselink, R., Byrne, E. H., Raiteri, P., Gale, J. D., Benning, L. G. (2019): The Structure of CaSO4 Nanorods: The Precursor of Gypsum. - Journal of Physical Chemistry C, 123, 37, 23151-23158.
https://doi.org/10.1021/acs.jpcc.9b04268


Cite as: https://gfzpublic.gfz-potsdam.de/pubman/item/item_4705905
Abstract
Understanding the gypsum (CaSO4·2H2O) formation pathway from aqueous solution has been the subject of intensive research in the past years. This interest stems from the fact that gypsum appears to fall into a broader category of crystalline materials whose formation does not follow classical nucleation and growth theories. The pathways involve transitory precursor cluster species, yet the actual structural properties of such clusters are not very well understood. Here, we show how in situ high-energy X-ray diffraction experiments and molecular dynamics (MD) simulations can be combined to derive the structure of small CaSO4 clusters, which are precursors of crystalline gypsum. We fitted several plausible structures to the derived pair distribution functions and explored their dynamic properties using unbiased MD simulations based on both rigid ion and polarizable force fields. Determination of the structure and (meta)stability of the primary species is important from both a fundamental and applied perspective; for example, this will allow for an improved design of additives for greater control of the nucleation pathway.