A reactive molecular dynamics simulation of the silica-water interface

Journal of Chemical Physics

Volumn 132, Issue 17, 2010, Pages

  Fogarty, Joseph C ^a   Aktulga, Hasan Metin ^b   Grama, Ananth Y ^b   Van Duin, Adri C T ^c   Pandit, Sagar A ^a  

^a UNIVERSITY OF SOUTH FLORIDA   (United States)

^b Purdue University   (United States)

^c The Pennsylvania State University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL COMPOSITIONS; CHEMICAL EQUILIBRIUMS; DETAILED CHEMISTRY; EFFECTIVE DIFFUSION; ELECTRIC POTENTIAL DIFFERENCE; FORCE FIELDS; GROTTHUSS MECHANISM; HYDROGEN ATOMS; MOLECULAR DYNAMICS SIMULATIONS; OXYGEN ATOM; PURE SILICA; SILANOL GROUPS; SILICA FILM; SILICA SURFACE; SILICA-WATER INTERFACE; TIME-SCALES; WATER MOLECULE; WATER SYSTEM;

ATOMS; DANGLING BONDS; ELECTRIC POTENTIAL; HYDROGEN; MOLECULAR DYNAMICS; MOLECULES; OXYGEN; PHASE EQUILIBRIA; REACTION KINETICS;

SILICA;

EID: 77955201547     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3407433     Document Type: Article

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