Density functional theory simulation of hydrogen-bonding structure and vibrational densities of states at the quartz (1 0 1)-water interface and its relation to dissolution as a function of solution pH and ionic strength

M. J. Dellostritto, J. Kubicki, J. O. Sofo

9 Scopus citations


Two hypotheses for the dissolution of SiO2 in ionic solutions are investigated via ab initio molecular dynamics (AIMD) simulations. The hypotheses are (1) that the presence of ions induces orientations in H 2O molecules at the surface, which favor proton transfer to bridging oxygen (BO) atoms, and (2) the presence of ions induces stronger H-bonding between terminal hydroxyl (TH) groups and BO atoms, allowing proton transfer. It is found that the model structures produced by density functional theory simulations do not support the former hypothesis and are more consistent with the latter.


All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Condensed Matter Physics

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