MD simulations of hydrogen diffusion in ZIF-11 with a force field fitted to experimental adsorption data

Microporous and Mesoporous Materials

Volumn 203, Issue C, 2015, Pages 132-138

  Schierz, P ^a   Fritzsche, S ^a,b   Janke, W ^a   Hannongbua, S ^b   Saengsawang, O ^c   Chmelik, C ^a   Karger J ^a  

^a UNIVERSITY OF LEIPZIG   (Germany)

^b CHULALONGKORN UNIVERSITY   (Thailand)

^c Office of Corporate RandD IRPC Public Company Limited   (Thailand)

Author keywords

Adsorption; Force field; Hydrogen; Simulation; ZIF 11

Indexed keywords

ADSORPTION; CRYSTALLINE MATERIALS; DIFFUSION; HYDROGEN; MOLECULAR DYNAMICS; ORGANOMETALLICS;

COMPARISON WITH EXPERIMENTS; FLEXIBLE FRAMEWORK; FORCE FIELDS; HYDROGEN DIFFUSION; INTERACTION PARAMETERS; METAL ORGANIC FRAMEWORK; SIMULATION; ZIF-11;

MONTE CARLO METHODS;

EID: 84926152036     PISSN: 13871811     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.micromeso.2014.10.031     Document Type: Article

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