114 citations · 390 across the 15 of their papers we have counts for
8 papers · 1 filter
Dissociation Line and Driving Force for Nucleation of the Multiple Occupied Hydrogen Hydrate from Computer Simulation
Miguel J. Torrejon, S. Blazquez, Jesus Algaba +2
In this work, we determine the dissociation temperature of the hydrogen (H) hydrate by computer simulation using two different methods. In both cases, the molecules of water an…
Unveiling the CO2 Hydrate Phase Diagram from Computer Simulation: Locating the Hydrate-Liquid-Vapor Coexistence and its Upper Quadruple Point
Jesús Algaba, Samuel Blazquez, Cristóbal Romero-Guzmán +3
Carbon dioxide (CO2) hydrates hold promising applications in capturing and separating CO2 for climate change mitigation. Understanding their behavior at the molecular level is ther…
Homogeneous nucleation rate of carbon dioxide hydrate formation under experimental condition from Seeding simulations
I. M. Zerón, J. Algaba, J. M. Míguez +5
We investigate the nucleation of carbon dioxide (CO) hydrates from carbon dioxide aqueous solutions by means of molecular dynamics simulations using the TIP4P/Ice and the TraPP…
Three-phase equilibria of CO hydrate from computer simulation in presence of NaCl
A. Borrero, A. Díaz-Acosta, S. Blazquez +4
In this work, the cryoscopic decrease effect, as a function of the NaCl concentration, on the carbon dioxide (CO) hydrate dissociation line conditions has been determined throu…
Solubility of carbon dioxide in water: some useful results for hydrate nucleation
Jesús Algaba, Iván M. Zerón, José Manuel Míguez +5
In this paper, the solubility of carbon dioxide (CO) in water along the isobar of 400 bar is determined by computer simulations using the well-known TIP4P/Ice force field for…
Three-phase equilibria of hydrates from computer simulation. I. Finite-size effects in the methane hydrate
S. Blazquez, J. Algaba, J. M. Míguez +3
Clathrate hydrates are vital in energy research and environmental applications. Understanding their stability is crucial for harnessing their potential. In this work, we employ dir…
Three-phase equilibria of hydrates from computer simulation. II. Finite-size effects in the carbon dioxide hydrate
J. Algaba, S. Blazquez, E. Feria +3
In this work, the effects of finite size on the determination of the three-phase coexistence temperature () of carbon dioxide (CO) hydrate have been studied by molecular d…
Three-phase equilibria of hydrates from computer simulation. III. Effect of dispersive interactions in the methane and carbon dioxide hydrates
J. Algaba, S. Blazquez, J. M. Míguez +2
In this work, the effect of the range of the dispersive interactions in the determination of the three-phase coexistence line of the CO and CH hydrates has been studied. In…