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      Insight on tricalcium silicate hydration and dissolution mechanism from molecular simulations

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      Author
      Manzano, H.
      Durgun, Engin
      Arbeloa, I. L.
      Grossman, J. C.
      Date
      2015
      Source Title
      ACS Applied Materials and Interfaces
      Print ISSN
      1944-8244
      Publisher
      American Chemical Society
      Volume
      7
      Issue
      27
      Pages
      14726 - 14733
      Language
      English
      Type
      Article
      Item Usage Stats
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      Abstract
      Hydration of mineral surfaces, a critical process for many technological applications, encompasses multiple coupled chemical reactions and topological changes, challenging both experimental characterization and computational modeling. In this work, we used reactive force field simulations to understand the surface properties, hydration, and dissolution of a model mineral, tricalcium silicate. We show that the computed static quantities, i.e., surface energies and water adsorption energies, do not provide useful insight into predict mineral hydration because they do not account for major structural changes at the interface when dynamic effects are included. Upon hydration, hydrogen atoms from dissociated water molecules penetrate into the crystal, forming a disordered calcium silicate hydrate layer that is similar for most of the surfaces despite wide-ranging static properties. Furthermore, the dynamic picture of hydration reveals the hidden role of surface topology, which can lead to unexpected water tessellation that stabilizes the surface against dissolution.
      Keywords
      Dissolution
      Hydration
      Molecular dynamics
      Surface properties
      Water adsorption
      Calcium silicate
      Permalink
      http://hdl.handle.net/11693/21469
      Published Version (Please cite this version)
      http://dx.doi.org/10.1021/acsami.5b02505
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      • Institute of Materials Science and Nanotechnology (UNAM) 1775
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