Simulation study of the silicon oxide and water interface

Journal of Computational and Theoretical Nanoscience

Volumn 7, Issue 12, 2010, Pages 2586-2601

  Lorenz, Christian D ^a   Tsige, Mesfin ^b   Rempe, Susan B ^c   Chandross, Michael ^c   Stevens, Mark J ^c   Grest, Gary S ^c  

^a KING'S COLLEGE LONDON   (United Kingdom)

^b SOUTHERN ILLINOIS UNIVERSITY   (United States)

^c SANDIA NATIONAL LABORATORIES   (United States)

Author keywords

Ab initio molecular dynamics simulations; Classical molecular dynamics simulations; Quantum simulations; Silica water interface

Indexed keywords

AB INITIO MOLECULAR DYNAMICS SIMULATION; AB-INITIO MOLECULAR DYNAMICS; AMORPHOUS SILICA; CLASSICAL FORCE FIELDS; CLASSICAL MOLECULAR DYNAMICS SIMULATIONS; CLASSICAL SIMULATION; CRISTOBALITES; FORCE FIELDS; GENERALIZED GRADIENT APPROXIMATIONS; HYDROGEN BOND NETWORKS; INNER CORE; PLANE WAVE; PSEUDOPOTENTIAL CODES; QUANTUM SIMULATIONS; SILANOL GROUPS; SILANOLS; SILICA SUBSTRATE; SILICA SURFACE; SILICA/WATER INTERFACE; SIMULATION STUDIES; ULTRASOFT PSEUDOPOTENTIALS; VALENCE ELECTRON; WATER INTERFACE; WATER MOLECULE;

DYNAMICS; HYDROGEN; HYDROGEN BONDS; MOLECULES; OXYGEN; QUANTUM CHEMISTRY; QUARTZ; SILICA; SILICATE MINERALS; SILICON COMPOUNDS; SILICON OXIDES; STRONTIUM COMPOUNDS;

MOLECULAR DYNAMICS;

EID: 79955364537     PISSN: 15461955     EISSN: None     Source Type: Journal    
DOI: 10.1166/jctn.2010.1647     Document Type: Article

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