Fast Diffusion of Molecular Hydrogen in Hydrogen Hydrates
نویسندگان
چکیده
منابع مشابه
Atomic Diffusion in Solid Molecular Hydrogen
We performed ab initio molecular dynamics simulations of the C2c and Cmca-12 phases of hydrogen at pressures from 210 to 350 GPa. These phases were predicted to be stable at 0 K and pressures above 200 GPa. However, systematic studies of temperature impact on properties of these phases have not been performed so far. Filling this gap, we observed that on temperature increase diffusion sets in t...
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Classical equilibrium molecular dynamics simulations have been performed to investigate dynamical properties of cage radial breathing modes and intra- and inter-cage hydrogen migration in both pure hydrogen and mixed hydrogen-tetrahydrofuran sII hydrates at 0.05 kbar and up to 250 K. For the mixed H(2)-THF system in which there is single H(2) occupation of the small cage (labelled "1SC 1LC"), w...
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Classical equilibrium molecular dynamics simulations have been performed to investigate the diffusive properties of inter-cage hydrogen migration in both pure hydrogen and mixed hydrogen-tetrahydrofuran sII hydrates at 0.05 kbar from 200 K and up to 250-260 K. For mixed H2-THF systems in which there is single H2 occupation of the small cage (labelled "1S1L"), we found that no H2 migration occur...
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Raman spectroscopic measurements of simple hydrogen and tetrahydrofuran+hydrogen sII clathrate hydrates have been performed. Both the roton and vibron bands illuminate interesting quantum dynamics of enclathrated H(2) molecules. The complex vibron region of the Raman spectrum has been interpreted by observing the change in population of these bands with temperature, measuring the absolute H(2) ...
متن کاملMolecular simulation of hydrogen diffusion in interpenetrated metal-organic frameworks.
In this work a combined molecular dynamics simulation and dynamically corrected transition-state theory (dcTST) study was performed to investigate the effect of interpenetration (catenation) on hydrogen diffusion in metal-organic frameworks (MOFs) as well as their relationships. The results on 10 isoreticular MOFs (IRMOFs) with and without interpenetration show that catenation can reduce hydrog...
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ژورنال
عنوان ژورنال: The Review of High Pressure Science and Technology
سال: 2009
ISSN: 0917-639X,1348-1940
DOI: 10.4131/jshpreview.19.210