RT Journal Article
T1 Solubility of carbon dioxide in water: Some useful results for hydrate nucleation
T2 Solubilidad del dióxido de carbono en agua: algunos resultados útiles para la nucleación de hidratos
A1 Zerón, Iván M.
A1 Míguez, José Manuel
A1 Grabowska, Joanna
A1 Blazquez, Samuel
A1 Sanz, Eduardo
A1 Vega, Carlos
A1 Jiménez Blas, Felipe
A1 Algaba Fernández, Jesús
K1 CO₂ solubility in water
K1 Gas hydrate dissociationMolecular simulation  Hydrate nucleation thermodynamics
K1 Molecular simulationHydrate nucleation thermodynamics
K1 Hydrate nucleation thermodynamics
AB In this paper, the solubility of carbon dioxide (CO2) in water along the isobar of 400 bar is determined by computer simulations using the well-known TIP4P/Ice force field for water and the TraPPE model for CO2. In particular, the solubility of CO2 in water when in contact with the CO2 liquid phase and the solubility of CO2 in water when in contact with the hydrate have been determined. The solubility of CO2 in a liquid–liquid system decreases as the temperature increases. The solubility of CO2 in a hydrate–liquid system increases with temperature. The two curves intersect at a certain temperature that determines the dissociation temperature of the hydrate at 400 bar (T3). We compare the predictions with T3 obtained using the direct coexistence technique in a previous work. The results of both methods agree, and we suggest 290(2) K as the value of T3 for this system using the same cutoff distance for dispersive interactions. We also propose a novel and alternative route to evaluate the change in chemical potential for the formation of hydrates along the isobar. The new approach is based on the use of the solubility curve of CO2 when the aqueous solution is in contact with the hydrate phase. It considers rigorously the non-ideality of the aqueous solution of CO2, providing reliable values for the driving force for nucleation of hydrates in good agreement with other thermodynamic routes used. It is shown that the driving force for hydrate nucleation at 400 bar is larger for the methane hydrate than for the carbon dioxide hydrate when compared at the same supercooling. We have also analyzed and discussed the effect of the cutoff distance of dispersive interactions and the occupancy of CO2 on the driving force for nucleation of the hydrate.
PB AIP Publishing
YR 2023
FD 2023-05-09
LK https://hdl.handle.net/10272/27625
UL https://hdl.handle.net/10272/27625
LA eng
NO Algaba, J., Zerón, I. M., Míguez, J. M., Grabowska, J., Blazquez, S., Sanz, E., Vega, C., & Blas, F. J. (2023). Solubility of carbon dioxide in water: Some useful results for hydrate nucleation. The Journal Of Chemical Physics, 158(18). https://doi.org/10.1063/5.0146618
NO Ministerio de Ciencia e Innovación (Grant No. PID2021-125081NB-I00), the Junta de Andalucía (P20-00363), and the Universidad de Huelva (Grant Nos. P.O. FEDER UHU-1255522 and FEDER-UHU-202034)
DS Repositorio Institucional de la Universidad de Huelva
RD 2 jun 2026