0000000000351933
AUTHOR
Antoine Patt
showing 6 related works from this author
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…
Adsorption of CO and N 2 molecules at the surface of solid water. A grand canonical Monte Carlo study
2020
International audience; The adsorption of carbon monoxide and nitrogen molecules at the surface of four forms of solid water is investigated by means of grand canonical Monte Carlo simulations. The trapping ability of crystalline Ih and low-density amorphous ices, along with clathrate hy-drates of structures I and II, are compared at temperatures relevant for astrophysics. It is shown that, when considering a gas phase that contains mixtures of carbon monoxide and nitrogen, the trapping of carbon monoxide is favored with respect to that of nitrogen at the surface of all solids, irrespective of the temperature. The results of the calculations also indicate that some amounts of molecules can …
A Grand Canonical Monte Carlo Study of the N2, CO, and Mixed N2–CO Clathrate Hydrates
2018
In this paper we report the use of Grand Canonical Monte Carlo (GCMC) simulations to characterize the competitive trapping of CO and N2 molecules into clathrates, for various gas compositions in the temperature range from 50 to 150 K. The simulations evidence a preferential trapping of CO with respect to N2. This leads to the formation of clathrates that are preferentially filled with CO at equilibrium, irrespective of the composition of the gas phase, the fugacity, and the temperature. Moreover, the results of the simulations show that the small cages of the clathrate structure are always filled first, independent of either the guest structure or the temperature. This issue has been associ…
Adsorption of organic compounds at the surface of Enceladus' ice grains. A grand canonical Monte Carlo simulation study
2021
International audience; In this paper, we characterise the adsorption of ethylene, propanol and hexanal molecules on crystalline ice by grand canonical Monte Carlo simulations performed at 236 K, a temperature which is typical of some Enceladus’ environments. We show that at low coverage of the ice surface, the adsorption of propanol and hexanal is driven by the interaction of these molecules with the ice phase and, as a consequence, the adsorbed molecules lie more or less parallel to the ice surface. On the other hand, upon saturation, the adsorbate–adsorbate interactions become more and more important and the molecules tend to become tilted with respect to the surface, the aliphatic chain…
Molecular Selectivity of CO–N 2 Mixed Hydrates: Raman Spectroscopy and GCMC Studies
2020
This paper reports a novel quantitative investigation concerning the CO selectivity properties for mixed CO–N2 hydrates. The study was developed by combining Raman scattering experiments and grand ...
Molecular Selectivity of CH 4 –C 2 H 6 Mixed Hydrates: A GCMC Study
2021
International audience; In this paper, we report the first grand canonical Monte Carlo simulation study aiming at characterizing the competitive trapping of CH4 and C2H6 molecules into clathrate hydrates under temperature conditions typical of those encountered at the surface of Titan. Various compositions of the fluid in contact with the clathrate phase have been considered in the simulations, including pure methane, pure ethane, and mixed fluids made of various methane/ethane ratios. The trapping isotherms obtained from the simulations clearly show that ethane molecules can be enclathrated at lower pressures than methane molecules. In addition, they provide evidence that the methane molec…