Mechanism of benzene diffusion in MOF-5: A molecular dynamics investigation

Microporous and Mesoporous Materials

Volumn 125, Issue 1-2, 2009, Pages 90-96

  Amirjalayer, Saeed ^a   Schmid, Rochus ^a  

^a RUHR UNIVERSITY BOCHUM   (Germany)

Author keywords

Diffusion mechanism; Metal organic framework; Molecular dynamics simulation; Self diffusion

Indexed keywords

BINDING POCKETS; DIFFUSION MECHANISM; DIFFUSION PATHWAYS; DIFFUSIVE TRANSPORT; DIFFUSIVITIES; FERROCENE; FIRST-PRINCIPLE; FLEXIBLE FORCE; HIGHER LOADS; LIQUID BENZENE; LOAD DEPENDENCE; METAL ORGANIC FRAMEWORK; MICROPOROUS SYSTEMS; MOLECULAR DYNAMICS SIMULATION; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR LEVELS; PER UNIT; PORE WINDOWS; POROUS METAL; SELF-DIFFUSION; SELF-DIFFUSION COEFFICIENTS; TRANSPORT PROCESS;

BENZENE; CELL MEMBRANES; DIFFUSION; DYNAMICS; FREE ENERGY; IRON COMPOUNDS; LIQUIDS; LOADS (FORCES); MOLECULAR DYNAMICS; MOLECULAR MECHANICS; ORGANOMETALLICS; WINDOWS;

DIFFUSION BARRIERS;

EID: 67651120086     PISSN: 13871811     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.micromeso.2009.02.006     Document Type: Article

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