Host and adsorbate dynamics in silicates with flexible frameworks: Empirical force field simulation of water in silicalite

Journal of Chemical Physics

Volumn 132, Issue 9, 2010, Pages

  Bordat, Patrice ^a   Cazade, Pierre Andŕ ^a   Baraille, Isabelle ^a   Brown, Ross ^a  

^a UNIVERSITÉ DE PAU ET DES PAYS DE L'ADOUR   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORBED WATER; ADSORPTION ENERGIES; ATOMIC CHARGE; CHANNEL INTERSECTIONS; CHANNEL WALL; ELECTROSTATIC INTERACTIONS; EMPIRICAL FORCE; FLEXIBLE FRAMEWORK; FORCE FIELDS; FRAMEWORK FLEXIBILITY; MOLECULAR DIFFUSION; MOLECULAR DYNAMICS SIMULATIONS; OXYGEN ATOM; POTENTIAL WELLS; PURE SILICA; PURE SILICA ZEOLITES; ROOM TEMPERATURE; SILICALITE; THERMAL MOTION;

DIFFUSION IN LIQUIDS; DIFFUSION IN SOLIDS; MOLECULAR DYNAMICS; OXYGEN; SILICA; SILICATES;

ADSORPTION;

EID: 77949420548     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3314286     Document Type: Article

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