Dataset : Nitrogen Hydrate Cage Occupancy and Bulk Modulus Inferred from Density Functional Theory-Derived Cell Parameters

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Quotation

Cyrielle Métais ; Claire Petuya ; Sophie Espert ; Jacques Ollivier ; Ludovic Martin-Gondre ; Arnaud Desmedt (2021): Nitrogen Hydrate Cage Occupancy and Bulk Modulus Inferred from Density Functional Theory-Derived Cell Parameters. American Chemical Society. doi:10.1021/acs.jpcc.1c00244

General metadata

Identifier : local : FR-18008901306731-2021-05-10 external : doi:10.1021/acs.jpcc.1c00244
Description :
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.
Disciplines :
Keywords :

Dates :
Data acquisition : from 2019 to 2020
Data provision : 15 Mar 2021
Metadata record :
Creation : 10 May 2021

Update periodicity : no update
Language : English (eng)
Audience : Research

Administrative metadata

Data creatorsAffiliation
Cyrielle MétaisUTINAM (FRA)
Claire PetuyaISM (FRA)
Sophie EspertISM (FRA)
Jacques OllivierILL (FRA)
Ludovic Martin-GondreUTINAM (FRA)
Arnaud DesmedtISM (FRA)
Publisher : American Chemical Society
Label : Mésocentre(s) UBFC
Science contact : Ludovic Martin-Gondre e-mail
Computing contact : Bernard Debray website e-mail
Project and funder :
  • MI2C
    • ANR-15-CE29-0016 (French National Agency for Research)
Access : available

Technical metadata

Formats : application/pdf
Data acquisition methods :
Datatype : Dataset

Publications

  • Nitrogen Hydrate Cage Occupancy and Bulk Modulus Inferred from Density Functional Theory-Derived Cell Parameters (doi:10.1021/acs.jpcc.1c00244)
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