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

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 H2O molecules at the surface, which favor proton transfer to bridging oxygen (BO) atoms, and (2...

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Bibliographic Details
Published in:Journal of physics. Condensed matter 2014-06, Vol.26 (24), p.244101-244101
Main Authors: DelloStritto, M J, Kubicki, J, Sofo, J O
Format: Article
Language:English
Subjects:
dissolution
hydrogen bond
Hydrogen Bonding
Hydrogen-Ion Concentration
Models, Molecular
Molecular Dynamics Simulation
Molecular Structure
Osmolar Concentration
Quantum Theory
quartz
Quartz - chemistry
Silicon Dioxide - chemistry
Solubility
Solutions
Surface Properties
Vibration
Water - chemistry
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Summary: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 H2O 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.
ISSN:0953-8984
1361-648X
DOI:10.1088/0953-8984/26/24/244101