Search results for "Clathrate hydrates"
showing 2 items of 2 documents
Molecular simulation of mixed gas hydrates in astrophysical conditions
2020
In this PhD work, numerical simulation methods have been used in order to model clathrate hydrates at the molecular scale, in thermodynamic conditions typical of astrophysical contexts. The aim was to characterize the trapping abilities of those peculiar structures of water, by means of the tools used in adsorption studies. The results presented in the present thesis are focused on a couple of chemical species which are found to be abundant in our astrophysical vicinity and are quite similar: carbon monoxide, CO, and nitrogen, N2. Thus, the single-component clathrates of CO and N2, and the mixed hydrate CO-N2 have been studied, mainly using grand canonical Monte Carlo simulations. First, th…
Nitrogen Hydrate Cage Occupancy and Bulk Modulus Inferred from Density Functional Theory-Derived Cell Parameters
2021
International audience; 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 asses…