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The structure of CaSO4 nanorods - the precursor of gypsum

DOI: 10.1021/acs.jpcc.9b04268 DOI Help

Authors: Tomasz M. Stawski (German Research Centre for Geosciences) , Alexander E. S. Van Driessche (Université Grenoble Alpes, Université Savoie Mont Blanc, CNRS) , Rogier Besselink (German Research Centre for Geosciences; Université Grenoble Alpes, Université Savoie Mont Blanc, CNRS) , Emily H. Byrne (Curtin University) , Paolo Raiteri (Curtin University) , Julian D. Gale (Curtin University) , Liane G. Benning (German Research Centre for Geosciences; Free University of Berlin; University of Leeds)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: The Journal Of Physical Chemistry C

State: Published (Approved)
Published: June 2019
Diamond Proposal Number(s): 11320

Abstract: The understanding of the gypsum (CaSO4∙2H2O) formation pathway from aqueous solutions has been the subject of intensive research in the last couple of 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 (HEXD) experiments and molecular dynamics (MD) simulations can be combined to derive the structure of small CaSO4 clusters, which are precursors to crystalline gypsum. We fitted several plausible structures to the derived pair distribution functions (PDFs), and explored their dynamic properties using unbiased MD based on both rigid-ion and polarizable force-fields. Determination of the structure and (meta)stability of the primary species is important both from a fundamental and applied perspective; for example, this will allow for improved design of additives for greater control of the nucleation pathway.

Subject Areas: Chemistry, Earth Science

Instruments: I15-Extreme Conditions

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