Probing the hydrogen equilibrium and kinetics in zeolite imidazolate frameworks via molecular dynamics and quasi-elastic neutron scattering experiments

Journal of Chemical Physics

Volumn 138, Issue 3, 2013, Pages

  Pantatosaki, Evangelia ^a   Jobic, Hervé ^b   Kolokolov, Daniil I ^b,c   Karmakar, Shilpi ^d   Biniwale, Rajesh ^d   Papadopoulos, George K ^a  

^a NATIONAL TECHNICAL UNIVERSITY OF ATHENS   (Greece)

^b UNIVERSITÉ LYON 1   (France)

^c BORESKOV INSTITUTE OF CATALYSIS   (Russian Federation)

^d NATIONAL ENVIRONMENTAL ENGINEERING RESEARCH INSTITUTE   (India)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMISTIC MODELING; CLEAN ENERGY; COMPUTER EXPERIMENT; CONCENTRATION VARIATION; DYNAMICS BEHAVIOR; EQUILIBRIUM AND KINETICS; HYDROGEN MOTION; HYDROGEN NUCLEI; IMIDAZOLATE; MONTE CARLO SIMULATION; PORE NETWORKS; POST PROCESSING; POTENTIAL FUNCTION; QUANTUM MECHANICAL EFFECTS; QUASI ELASTIC NEUTRON SCATTERING; SELF-DIFFUSION COEFFICIENTS; SELF-DIFFUSIVITY; SORBATES; SORPTION THERMODYNAMICS; SPACE AND TIME; STOCHASTIC MOVES;

DEUTERIUM; DIFFUSION; EXPERIMENTS; HYDROGEN; MONTE CARLO METHODS; NEUTRON SCATTERING; PHASE EQUILIBRIA; QUANTUM THEORY; SORPTION;

MOLECULAR DYNAMICS;

HYDROGEN; IMIDAZOLE DERIVATIVE; ZEOLITE;

ARTICLE; CHEMISTRY; KINETICS; MOLECULAR DYNAMICS; NEUTRON; RADIATION SCATTERING;

HYDROGEN; IMIDAZOLES; KINETICS; MOLECULAR DYNAMICS SIMULATION; NEUTRONS; SCATTERING, RADIATION; ZEOLITES;

MLCS; MLOWN;

EID: 84872818581     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4774375     Document Type: Article

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