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

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

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 atomatom potentials are used to account for short and long ran...

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Main Authors: Lakhlifi A., Dahoo P.R., Dartois E, Chassefière E., Mousis O.
Format: Article
Language:English
Published: EDP Sciences 2014-02-01
Series:BIO Web of Conferences
Online Access:http://dx.doi.org/10.1051/bioconf/20140203008
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spelling doaj-41b1148309a641a38b3d17b5086447bf2021-04-02T18:07:59ZengEDP SciencesBIO Web of Conferences2117-44582014-02-0120300810.1051/bioconf/20140203008bioconf_epov2012_03008Modeling IR spectra of CO2 isotopologues and CH4 trapped In type I clathrateLakhlifi A.0Dahoo P.R.1Dartois E2Chassefière E.3Mousis O.4Institut U T I N A M , UMR CNRS 6213-Université de Franche-Comté, Observatoire de BesançonUniversité Versailles St-Quentin; CNRS/INSU, LATMOS-IPSLInstitut d'Astrophysique Spatiale (IAS-CNRS), Campus de l'Université Paris XIUMR 8148 IDES, Interactions et Dynamique des Environnements de Surface, Université Paris-SudInstitut U T I N A M , UMR CNRS 6213-Université de Franche-Comté, Observatoire de Besançon 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 atomatom 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. http://dx.doi.org/10.1051/bioconf/20140203008
collection DOAJ
language English
format Article
sources DOAJ
author Lakhlifi A.
Dahoo P.R.
Dartois E
Chassefière E.
Mousis O.
spellingShingle Lakhlifi A.
Dahoo P.R.
Dartois E
Chassefière E.
Mousis O.
Modeling IR spectra of CO2 isotopologues and CH4 trapped In type I clathrate
BIO Web of Conferences
author_facet Lakhlifi A.
Dahoo P.R.
Dartois E
Chassefière E.
Mousis O.
author_sort Lakhlifi A.
title Modeling IR spectra of CO2 isotopologues and CH4 trapped In type I clathrate
title_short Modeling IR spectra of CO2 isotopologues and CH4 trapped In type I clathrate
title_full Modeling IR spectra of CO2 isotopologues and CH4 trapped In type I clathrate
title_fullStr Modeling IR spectra of CO2 isotopologues and CH4 trapped In type I clathrate
title_full_unstemmed Modeling IR spectra of CO2 isotopologues and CH4 trapped In type I clathrate
title_sort modeling ir spectra of co2 isotopologues and ch4 trapped in type i clathrate
publisher EDP Sciences
series BIO Web of Conferences
issn 2117-4458
publishDate 2014-02-01
description 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 atomatom 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.
url http://dx.doi.org/10.1051/bioconf/20140203008
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AT dartoise modelingirspectraofco2isotopologuesandch4trappedintypeiclathrate
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