Interfacial water on crystalline silica: A comparative molecular dynamics simulation study

Molecular Simulation

Volumn 37, Issue 3, 2011, Pages 172-195

  Ho, Tuan A ^a   Argyris, Dimitrios ^a   Papavassiliou, Dimitrios V ^a   Striolo, Alberto ^a   Lee, Lloyd L ^b   Cole, David R ^c  

^a University of Oklahoma   (United States)

^b CALIFORNIA STATE POLYTECHNIC UNIVERSITY   (United States)

^c OHIO STATE UNIVERSITY   (United States)

Author keywords

atomistic; force field effects; molecular dynamics

Indexed keywords

ATOMIC DENSITY; ATOMISTIC; BOND DENSITIES; CRYSTALLINE SILICA; EXPERIMENTAL DATA; FORCE FIELDS; FORCE-FIELD EFFECTS; HIGH DENSITY; HYDROXYL GROUPS; INTERACTION POTENTIALS; INTERFACIAL WATER; INTERFACIAL WATER MOLECULES; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR LEVELS; RESIDENCE TIME; RIGID SUBSTRATES; SILICA SURFACE; SOLID SUBSTRATES; SOLID-LIQUID INTERFACES; SURFACE DENSITY; SURFACE DENSITY DISTRIBUTION; SURFACE HYDROGEN; SURFACE HYDROXYL; SURFACE HYDROXYL GROUPS; WATER MOLECULE; WATER-WATER;

ATOMS; CONTACT ANGLE; DYNAMICS; HYDROGEN; HYDROGEN BONDS; MOLECULAR DYNAMICS; MOLECULAR OXYGEN; MOLECULES; SILICA; SUBSTRATES; SURFACE PROPERTIES;

PHASE INTERFACES;

EID: 79952679379     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927022.2010.513008     Document Type: Article

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