Molecular dynamics simulations of water confined in graphene nanochannels: From ambient to supercritical environments

Journal of Molecular Liquids

Volumn 153, Issue 1, 2010, Pages 72-78

  Marti J ^a   Sala, J ^a   Guardia E ^a  

^a UNIVERSITAT POLITÈCNICA DE CATALUNYA   (Spain)

Author keywords

Graphene slab; High temperature; Hydrophobic confinement; Liquid; Molecular dynamics; Supercritical water

Indexed keywords

ATOMIC VIBRATION; CARBON ATOMS; FORCE FIELDS; HIGH TEMPERATURE; HYDROGEN BONDINGS; HYDROPHOBIC CONFINEMENT; INFRARED SPECTRUM; LENNARD JONES; MICROSCOPIC STRUCTURES; MOLECULAR DYNAMICS SIMULATIONS; NANO CHANNELS; POTENTIAL MODEL; RESIDENCE TIME; ROOM TEMPERATURE; SELF-DIFFUSION COEFFICIENTS; SPECTRAL SHIFT; STRUCTURAL WEAKENING; SUPER-CRITICAL; SUPERCRITICAL CONDITION; SUPERCRITICAL WATER;

ATOMIC SPECTROSCOPY; DYNAMICS; GRAPHENE; GRAPHITE; HYDROGEN BONDS; HYDROPHOBICITY; INFRARED SPECTROSCOPY; LIQUIDS; MOLECULAR DYNAMICS; OXYGEN; REACTION KINETICS;

TEMPERATURE;

EID: 77950019538     PISSN: 01677322     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molliq.2009.09.015     Document Type: Article

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