Simulating Relaxation Channels of CO<sub>2</sub> in Clathrate Nano-cages - INSU - Institut national des sciences de l'Univers Accéder directement au contenu
Article Dans Une Revue Journal of Physics: Conference Series Année : 2016

Simulating Relaxation Channels of CO2 in Clathrate Nano-cages

Résumé

The energy levels of CO2 in the small (s) and large (l) nano-cages of cubic sI clathrates are calculated in the Born-Oppenheimer approximation using pairwise atom-atom interaction potentials. In the s cage, the centre of mass of CO2 oscillates with small amplitudes, asymmetrically about the cage center with harmonic frequencies around 100 cm-1. In the l cage, oscillations are anharmonic with large amplitude motions in a plane parallel to the hexagonal faces of the cage and the corresponding frequencies are calculated to be 55 cm-1 and 30 cm-1. Librational harmonic frequencies are calculated at 101.7 cm-1 and 56.0 cm-1 in the s cage and at 27.9 cm-1 and 46.4 cm-1 in the l cage. Results show that the coupling between the CO2 molecule and the nano-cage is quite different for the low frequency translational, rotational or librational modes and the high frequency vibrational modes, which consequently leads to different relaxation channels.
Fichier principal
Vignette du fichier
JPCS - Clathrates Nanocages_Greece conference_Dahoo et al_13 05 2016.pdf (475.32 Ko) Télécharger le fichier
Origine : Fichiers produits par l'(les) auteur(s)
Loading...

Dates et versions

insu-01322154 , version 1 (26-05-2016)

Identifiants

Citer

Pierre-Richard Dahoo, R. Puig, Azzedine Lakhlifi, Constantin Meis, J.D. Gale. Simulating Relaxation Channels of CO2 in Clathrate Nano-cages. Journal of Physics: Conference Series, 2016, 738, pp.012072. ⟨10.1088/1742-6596/738/1/012072⟩. ⟨insu-01322154⟩
242 Consultations
113 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More