Transport processes at α-quartz-water interfaces: Insights from first-principles molecular dynamics simulations

ChemPhysChem

Volumn 9, Issue 7, 2008, Pages 994-1002

  Adeagbo, Waheed A ^a   Doltsinis, Nikos L ^a   Klevakina, Ksenia ^a   Renner, Jörg ^a  

^a RUHR UNIVERSITY BOCHUM   (Germany)

Author keywords

ab initio calculations; Interfaces; Molecular dynamics; Quartz surfaces; Thermodynamics

Indexed keywords

ATOMS; CALCULATIONS; DIFFUSION; DISSOLUTION; FREE ENERGY; HYDROXYLATION; INTERFACES (MATERIALS); MOLECULAR DYNAMICS; MOLECULES; OXYGEN; PROTONATION; QUARTZ; REACTION KINETICS; SILICON OXIDES; THERMODYNAMICS;

AB INITIO CALCULATIONS; CAR-PARRINELLO MOLECULAR-DYNAMICS; CHEMICAL INTERACTIONS; FIRST PRINCIPLES MOLECULAR DYNAMICS; HIGH TEMPERATURE AND PRESSURE; QUARTZ SURFACES; SPONTANEOUS DISSOLUTION; THERMODYNAMIC INTEGRATION;

PHASE INTERFACES;

EID: 43649101114     PISSN: 14394235     EISSN: 14397641     Source Type: Journal    
DOI: 10.1002/cphc.200700819     Document Type: Article

References (84)