32 citations · 32 across the 1 of their papers we have counts for
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Simulation of the carbon dioxide hydrate-water interfacial energy
Jesús Algabaa Esteban Acuña, José Manuel MÃguez, Bruno Mendiboure +2
Carbon dioxide hydrates are ice-like nonstoichiometric inclusion solid compounds with importance to global climate change, and gas transportation and storage. The thermodynamic and…
Homogeneous nucleation rate of carbon dioxide hydrate formation under experimental condition from Seeding simulations
I. M. Zerón, J. Algaba, J. M. MÃguez +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…
On the interfacial properties of hydroquinone: realistic and coarse-grained molecular models from computer simulation
M. J. Torrejón, B. RodrÃguez GarcÃa, J. Algaba +6
In this work, we determine the vapor-liquid (VL) coexistence and interfacial properties of the hydroquinone (HQ) pure system from molecular dynamics simulations. We employ th…
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 MÃguez +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 MÃguez +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…