ChemPhysChem

Cover image for Vol. 18 Issue 23

Editor: Greta Heydenrych; Editorial Board Chairs: Christian Amatore, Michael Grätzel, Michel Orrit

Impact Factor: 3.075

ISI Journal Citation Reports © Ranking: 2016: 8/36 (Physics Atomic Molecular & Chemical); 55/146 (Chemistry Physical)

Online ISSN: 1439-7641

Associated Title(s): Advanced Materials, ChemBioChem, ChemCatChem, ChemElectroChem, ChemPhotoChem, ChemSusChem, Small

9_07/2008Cover Picture: Transport Processes at α-Quartz–Water Interfaces: Insights from First-Principles Molecular Dynamics Simulations (ChemPhysChem 7/2008)

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.

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