Influence of zeolite topology on CO2/N2 separation behavior: Force-field simulations using a DFT-derived charge model

Journal of Physical Chemistry C

Volumn 116, Issue 50, 2012, Pages 26449-26463

  Fischer, Michael ^a   Bell, Robert G ^a  

^a UNIVERSITY COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION SELECTIVITY; ALUMINOPHOSPHATES; CARBON DIOXIDE ADSORPTION; CHARGE MODELS; DENSITY-FUNCTIONAL THEORY CALCULATIONS; ELECTROSTATIC POTENTIALS; GCMC SIMULATION; LENNARD-JONES PARAMETERS; MONTE CARLO; NITROGEN ADSORPTION; POINT CHARGE; SEPARATION BEHAVIORS; STRUCTURAL FEATURE; TOTAL INTERACTION ENERGY; WORKING CAPACITY; ZEOLITE TOPOLOGY;

CARBON DIOXIDE; COMPUTER SIMULATION; CRANKSHAFTS; DENSITY FUNCTIONAL THEORY; ELECTROSTATICS; MONTE CARLO METHODS; TOPOLOGY;

GAS ADSORPTION;

EID: 84871588011     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp3099768     Document Type: Article

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