The importance of charge-quadrupole interactions for H2 adsorption and diffusion in CuBTC

Molecular Simulation

Volumn 35, Issue 1-2, 2009, Pages 60-69

  Liu, Jinchen ^a,b   Rankin, Rees B ^a,b   Johnson, J Karl ^a,b  

^a NATIONAL ENERGY TECHNOLOGY LABORATORY   (United States)

^b University of Pittsburgh   (United States)

Author keywords

Charge quadrupole interactions; CuBTC; H2 adsorption; H2 diffusion; MOF

Indexed keywords

ADSORPTION; ADSORPTION ISOTHERMS; ATMOSPHERIC TEMPERATURE; BENZENE; CARBOXYLATION; DIFFUSION; DYNAMICS; MOLECULAR DYNAMICS; MONTE CARLO METHODS; PERIODIC STRUCTURES; PROBABILITY DENSITY FUNCTION; SULFUR COMPOUNDS; TRANSPORT PROPERTIES;

CHARGE-QUADRUPOLE INTERACTIONS; CUBTC; H2 ADSORPTION; H2 DIFFUSION; MOF;

DENSITY FUNCTIONAL THEORY;

EID: 61649127161     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927020802398926     Document Type: Article

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