Adsorption of C1-C4 alcohols in zeolitic imidazolate framework-8: Effects of force fields, atomic charges, and framework flexibility

Journal of Physical Chemistry C

Volumn 117, Issue 48, 2013, Pages 25628-25635

  Zhang, Kang ^a   Zhang, Liling ^b,c   Jiang, Jianwen ^a  

^a NATIONAL UNIVERSITY OF SINGAPORE   (Singapore)

^b INSTITUTE OF HIGH PERFORMANCE COMPUTING   (Singapore)

^c SOOCHOW UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; CHAIN LENGTH; CHAINS; POROUS MATERIALS; PROPANOL;

ADSORPTION MECHANISM; CLUSTER FORMATIONS; FRAMEWORK FLEXIBILITY; ISOSTERIC HEAT OF ADSORPTION; MOLECULAR SIMULATIONS; NANO-POROUS MATERIALS; SIMULATION STUDIES; ZEOLITIC IMIDAZOLATE FRAMEWORK-8;

ADSORPTION;

EID: 84890400944     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp409869c     Document Type: Article

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