Comparison of the behavior of water in silicalite and dealuminated zeolite y at different temperatures by molecular dynamic simulations

Journal of Physical Chemistry B

Volumn 108, Issue 32, 2004, Pages 12197-12203

  Fleys, Matthieu ^a   Thompson, Robert W ^a   MacDonald, John C ^b  

^a Worcester Polytechnic Institute   (United States)

^b Worcester Polytechnic Institute   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPASS FORCE FIELD; DEALUMINATED ZEOLITE Y (DAY); ELECTROSTATIC INTERACTIONS; RADIAL DISTRIBUTION FUNCTIONS (RDF); SELF-DIFFUSION COEFFICIENTS;

COMPUTATIONAL METHODS; DIFFUSION; ELECTROSTATICS; HYDROGEN BONDS; HYDROPHOBICITY; MATHEMATICAL MODELS; OPTIMIZATION; PARAMETER ESTIMATION; PHASE TRANSITIONS; SILICATES; THERMAL EFFECTS; WATER; ZEOLITES;

MOLECULAR DYNAMICS;

EID: 4344664552     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp040229r     Document Type: Article

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