Molecular dynamics simulation of framework flexibility effects on noble gas diffusion in HKUST-1 and ZIF-8

Microporous and Mesoporous Materials

Volumn 194, Issue , 2014, Pages 190-199

  Parkes, Marie V ^a   Demir, Hakan ^b   Teich Mcgoldrick, Stephanie L ^a   Sholl, David S ^b   Greathouse, Jeffery A ^a   Allendorf, Mark D ^c  

^a SANDIA NATIONAL LABORATORIES   (United States)

^b Georgia Institute of Technology   (United States)

^c SANDIA NATIONAL LABORATORIES   (United States)

Author keywords

Diffusion; Metal organic framework; Molecular dynamics simulation; Noble gas; Zeolitic imidazolate framework

Indexed keywords

ATOMS; CRYSTALLINE MATERIALS; DIFFUSION; KRYPTON; MOLECULAR DYNAMICS; RIGID STRUCTURES; XENON;

FLEXIBLE FRAMEWORK; FORCE FIELD PARAMETERS; FRAMEWORK FLEXIBILITY; FRAMEWORK STRUCTURES; METAL ORGANIC FRAMEWORK; MOLECULAR DYNAMICS SIMULATIONS; NOBLE GAS; ZEOLITIC IMIDAZOLATE FRAMEWORKS;

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EID: 84899627003     PISSN: 13871811     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.micromeso.2014.03.027     Document Type: Article

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