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Cover Picture: Transport Processes at α‐Quartz–Water Interfaces: Insights from First‐Principles Molecular Dynamics Simulations (ChemPhysChem 7/2008)
Author(s) -
Adeagbo Waheed A.,
Doltsinis Nikos L.,
Klevakina Ksenia,
Renner Jörg
Publication year - 2008
Publication title -
chemphyschem
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200890027
Subject(s) - dissolution , silicic acid , molecular dynamics , quartz , chemical physics , chemistry , protonation , molecule , ab initio quantum chemistry methods , cover (algebra) , ab initio , computational chemistry , crystallography , materials science , organic chemistry , mechanical engineering , ion , engineering , composite material
The cover picture illustrates a system of liquid water sandwiched between two hydroxylated quartz surfaces investigated by W. A. Adeagbo et al. (p. 994). Quartz dissolution at high temperature and pressure is studied using coordination constrained ab initio molecular dynamics simulations. Snapshots of various important stages of the dissolution process are shown, corresponding to the marked points along the plotted free energy profile which is obtained by thermodynamic integration. Two bulk SiO bonds are successively broken whilst each time a new SiO bond is simultaneously formed with a water molecule which dissociates into H + and OH − . The final product is solvated silicic acid, Si(OH) 4 , and a fully protonated surface defect site.