TraPPE-zeo: Transferable potentials for phase equilibria force field for all-silica zeolites

Journal of Physical Chemistry C

Volumn 117, Issue 46, 2013, Pages 24375-24387

  Bai, Peng ^a   Tsapatsis, Michael ^a   Siepmann, J Ilja ^a  

^a University of Minnesota   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACCURATE PREDICTION; LENNARD-JONES INTERACTION; LENNARD-JONES PARAMETERS; LORENTZ-BERTHELOT COMBINING RULES; PREDICTIVE POWER; TRANSFERABLE POTENTIALS; UNLIKE INTERACTIONS; ZEOLITE LATTICE;

CARBON DIOXIDE; HYDROGEN BONDS; OXYGEN; PHASE EQUILIBRIA; SILICA; SILICON COMPOUNDS;

ZEOLITES;

EID: 84888622386     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp4074224     Document Type: Article

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