Density functional theory simulation of hydrogen-bonding structure and vibrational densities of states at the quartz (101)-water interface and its relation to dissolution as a function of solution pH and ionic strength.Two hypotheses for the dissolution of SiO2 in ionic solutions are investigated via ab initio molecular dynamics (AIMD) simulations.  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.
Density functional theory
Density functional theory simulation of hydrogen-bonding structure and vibrational densities of states at the quartz (101)-water interface and its relation to dissolution as a function of solution pH and ionic strength.Two hypotheses for the dissolution of SiO2 in ionic solutions are investigated via ab initio molecular dynamics (AIMD) simulations. 
ab initio molecular dynamics (AIMD)