The Structure of CaSO4 Nanorods: The Precursor of Gypsum

• DOI: 10.1021/acs.jpcc.9b04268
• Publication Date: 2019-06-07T04:01:21Z
• Authors: Tomasz M. Stawski; Alexander E. S. V...; Rogier Besselink; Emily H. Byrne; Paolo Raiteri; Julian D. Gale; Liane G. Benning
• Keywords: Nanorod

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