Hydrogen adsorption and diffusion in p-tert-butylcalix[4]arene: An experimental and molecular simulation study

Chemistry - A European Journal

Volumn 16, Issue 38, 2010, Pages 11689-11696

  Alavi, Saman ^a   Woo, Tom K ^a   Sirjoosingh, Andrew ^a   Lang, Stephen ^b   Moudrakovski, Igor ^b   Ripmeester, John A ^b  

^a UNIVERSITY OF OTTAWA   (Canada)

^b NATIONAL RESEARCH COUNCIL CANADA   (Canada)

Author keywords

Calixarenes; Computational chemistry; Hydrogen storage; Molecular dynamics; NMR spectroscopy

Indexed keywords

CALIXARENES; CLASSICAL MOLECULAR DYNAMICS; GAS ADSORPTION/DESORPTION; GAS UPTAKE; GRAND CANONICAL MONTE CARLO; HYDROGEN ADSORPTION; INCLUSION ENERGY; MOLECULAR FORCE FIELD; MOLECULAR SIMULATIONS; NMR PEAKS; NMR SPECTROSCOPY; P-TERT-BUTYLCALIX[4]ARENE; PULSED FIELD GRADIENTS; SURFACE ADSORPTION;

ADSORPTION ISOTHERMS; COMPUTATIONAL CHEMISTRY; COMPUTER SIMULATION; HYDROGEN; HYDROGEN STORAGE; MOLECULAR DYNAMICS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PHENOLS;

GAS ADSORPTION;

EID: 77957671688     PISSN: 09476539     EISSN: 15213765     Source Type: Journal    
DOI: 10.1002/chem.201000589     Document Type: Article

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