Nitrogen Hydrate Cage Occupancy and Bulk Modulus Inferred from Density Functional Theory-Derived Cell Parameters (2021)
DatasetLicence : CC BY-NC-SA doi:10.25666/DATAOSU-2021-05-10 doi:10.1021/acs.jpcc.1c00244
Data creators : Cyrielle Métais  , Claire Petuya , Sophie Espert , Jacques Ollivier , Ludovic Martin-Gondre  , Arnaud Desmedt 
 : Institut UTINAM (UMR 6213) (Université de Franche-Comté)
 : Observatoire des Sciences de l'Univers - Terre, Homme, Environnement, Temps, Astronomie (UAR 3245) (Université de Franche-Comté)
 : Institut des Sciences Moléculaires (UMR 5255)
 : Institut Laue-Langevin
Gas clathrate hydrate solid materials, ubiquitous in nature as found either on the ocean floor, permafrost on the Earth, or in extraterrestrial planets and comets, are also technologically relevant, for example, in energy storage or carbon dioxide sequestration. Nitrogen hydrate, in particular, is of great interest as a promoter of the kinetics of the methane replacement reaction by carbon dioxide in natural gas hydrates. This hydrate may also appear in the chemistry of planets wherever nitrogen constitutes the majority of the atmosphere. A fine understanding of the stability of this hydrate under various thermodynamic conditions is thus of utmost importance to assess its role in the many fields where it is used. In the present work, we have investigated the structural properties of nitrogen hydrate by means of density functional theory calculations. We show that the lattice parameters strongly depend on the cage occupancy and that sI structure has higher bulk elasticity than the sII structure. An energy analysis reveals the key role played by the cage occupancy on the type of hydrate structure formed, which could be used for experimentally estimating the cage occupancy through the lattice parameter measurement.
Data acquisition date : from 2019 to 2020
Data acquisition methods :
- Simulation or computational data : DFT (Density Functional Theory) calculations using the VASP software (version 5.3.5)
Formats : application/pdf
Audience : Research
- Nitrogen Hydrate Cage Occupancy and Bulk Modulus Inferred from Density Functional Theory-Derived Cell Parameters (doi:10.1021/acs.jpcc.1c00244)
Publisher : American Chemical Society
Label : Mésocentre(s) UBFC
Projects and funders :
- ANR-15-CE29-0016 (French National Agency for Research)
- Stabilité et métastabilité de clathrate hydrates au moyen de simulations ab-initio
- SRO OSU THETA 2020 (OSU)
Record created 10 May 2021 by Ludovic Martin-Gondre.
Last modification : 10 Dec 2021.
Local identifier: FR-18008901306731-2021-05-10.