Lattice simulation method to model diffusion and NMR spectra in porous materials

Journal of Chemical Physics

Volumn 142, Issue 9, 2015, Pages

  Merlet, Céline ^a   Forse, Alexander C ^a   Griffin, John M ^a   Frenkel, Daan ^a   Grey, Clare P ^a  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL SHIFT; DENSITY FUNCTIONAL THEORY; FREE ENERGY; IONS; MOLECULAR DYNAMICS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; POROUS MATERIALS; SIZE DISTRIBUTION; SPATIAL DISTRIBUTION; TRAPPED IONS;

COARSE GRAINED MODELS; EXTRACT INFORMATIONS; IONIC ADSORPTION; LATTICE SIMULATION; MOLECULAR DYNAMICS SIMULATIONS; NMR CHEMICAL SHIFTS; NUCLEAR MAGNETIC RESONANCE(NMR); SPATIAL ARRANGEMENTS;

PORE SIZE;

CARBON;

CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; MATERIALS TESTING; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; POROSITY; PROCEDURES; SURFACE PROPERTY;

CARBON; COMPUTER SIMULATION; MAGNETIC RESONANCE SPECTROSCOPY; MATERIALS TESTING; MODELS, CHEMICAL; POROSITY; SURFACE PROPERTIES;

EID: 84924036681     PISSN: 00219606     EISSN: 10897690     Source Type: Journal    
DOI: 10.1063/1.4913368     Document Type: Article

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