Modeling IR spectra of CO₂ isotopologues and CH₄ trapped In type I clathrate

Azzedine Lakhlifi (1) , Pierre-Richard Dahoo (2) , Emmanuel Dartois (3) , Eric Chassefière (4) , Olivier Mousis (1)

1 UTINAM - Univers, Transport, Interfaces, Nanostructures, Atmosphère et environnement, Molécules (UMR 6213)
2 PLANETO - LATMOS
3 IAS - Institut d'astrophysique spatiale
4 IDES - Interactions et dynamique des environnements de surface

To test the hypothesis of atmospheric carbon dioxide or methane storage in metastable clathrate, a theoretical formalism is developed to model and simulate the spectra of the CO₂ or CH₄ molecule trapped in clathrates. 12-6 Lennard-Jones atom-atom potentials are used to account for short and long range interactions between the atoms of the trapped molecules and atoms of H₂O molecules of the cage. Effective electric charges are used for electrostatic interactions with H₂O molecules. The calculations were performed on clathrates of type I, with a small and a large cage to determine equilibrium configurations for both CO₂ and CH₄ and vibrational shifts were determined for CO₂ in an undistorted trapping nano-cage.

Domaines: Planétologie et astrophysique de la terre [astro-ph.EP]; Planétologie et astrophysique de la terre [astro-ph.EP]

Azzedine Lakhlifi, Pierre-Richard Dahoo, Emmanuel Dartois, Eric Chassefière, Olivier Mousis. Modeling IR spectra of CO₂ isotopologues and CH₄ trapped In type I clathrate. BIO Web of Conferences, 2014, 2, 03008 (2p.). ⟨10.1051/bioconf/20140203008⟩. ⟨hal-00948919⟩