Isotherms of fluids in native and defective zeolite and alumino-phosphate crystals: Monte-Carlo simulations with "On-the-Fly" ab initio electrostatic potential;Isothermes d'adsorption de fluides dans des zéolithes silicées et dans des cristaux alumino-phosphatés: Simulations de Monte Carlo utilisant un potentiel électrostatique ab initio

Oil and Gas Science and Technology

Volumn 68, Issue 2, 2013, Pages 299-307

  Rozanska, X ^a   Ungerer, P ^a   Leblanc, B ^a   Yiannourakou, M ^a  

^a Materials Design   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION MATERIALS; ALUMINOPHOSPHATES; COMPLEX SOLIDS; ELECTROSTATIC POTENTIALS; GRAND CANONICAL MONTE CARLO SIMULATION; MONTE-CARLO SIMULATIONS; PERIODIC DENSITY FUNCTIONAL THEORY; PRIORI KNOWLEDGE;

ADSORPTION; CARBON DIOXIDE; ELECTROSTATICS; INTELLIGENT SYSTEMS; SILICATES;

MONTE CARLO METHODS;

ADSORPTION; CARBON DIOXIDE; CRYSTAL; MONTE CARLO ANALYSIS; NITROGEN COMPOUND; PHOSPHATE; PROBABILITY DENSITY FUNCTION; SILICATE; ZEOLITE;

EID: 84880657020     PISSN: 12944475     EISSN: None     Source Type: Journal    
DOI: 10.2516/ogst/2012042     Document Type: Article

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