35 citations · 173 across the 9 of their papers we have counts for
6 papers · 1 filter
Effect of pressure on the carbon dioxide hydrate-water interfacial free energy along its dissociation line
Cristóbal Romero-Guzmán, Iván M. Zerón, Jesús Algaba +3
We investigate the effect of pressure on the carbon dioxide (CO) hydrate-water interfacial free energy along its dissociation line using advanced computer simulation techniqu…
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…
Rotationally invariant local bond order parameters for accurate determination of hydrate structures
Iván M. Zerón, Jesús Algaba, José Manuel Míguez +2
Averaged local bond order parameters based on spherical harmonics, also known as Lechner and Dellago order parameters, are routinely used to determine crystal structures in molecul…
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…