Understanding the adsorption and diffusion of carbon dioxide in zeolitic imidazolate frameworks: A molecular simulation study

Journal of Physical Chemistry C

Volumn 113, Issue 12, 2009, Pages 5004-5009

  Liu, Dahuan ^a   Zheng, Chengcheng ^a   Yang, Qingyuan ^a   Zhong, Chongli ^a  

^a BEIJING UNIVERSITY OF CHEMICAL TECHNOLOGY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC PARTIAL CHARGES; CHLORINE ATOMS; DENSITY FUNCTIONAL; DIFFUSION BEHAVIORS; DIFFUSIVITIES; ELECTROSTATIC INTERACTIONS; FORCE FIELDS; GRAND CANONICAL MONTE CARLO; IMIDAZOLATE; LARGE PORES; MOLECULAR SIMULATIONS; MOLECULAR-DYNAMICS SIMULATIONS; PHENYL RINGS; PREFERENTIAL ADSORPTIONS;

ATMOSPHERIC TEMPERATURE; ATOMS; BINDING ENERGY; CARBON DIOXIDE; CHLORINE; DENSITY FUNCTIONAL THEORY; DIFFUSION; DYNAMICS; GAS ADSORPTION; MOLECULAR DYNAMICS;

CARBON MONOXIDE;

EID: 65249181545     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp809373r     Document Type: Article

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