35 citations · 236 across the 19 of their papers we have counts for
11 papers · 1 filter
Solid-liquid interfacial free energy from computer simulations: Challenges and recent advances
Nicodemo Di Pasquale, Jesus Algaba, Pablo Montero de Hijes +12
The theory of interfacial properties in liquid-liquid or liquid-vapour systems is nearly 200 years old. The advent of computational tools has greatly advanced the field, mainly thr…
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…
Dissociation line and driving force for nucleation of the nitrogen hydrate from computer simulation
Jesús Algaba, Miguel J. Torrejón, Felipe J. Blas
In this work, we determine the dissociation line of the nitrogen (N) hydrate by computer simulation using the TIP4P/Ice model for water and the TraPPE force field for N. We…
Simulation of the THF hydrate-water interfacial free energy from computer simulation
Miguel J. Torrejón, Cristóbal Romero-Guzmán, Manuel M. Piñeiro +2
In this work, the tetrahydrofuran (THF) hydrate-water interfacial free energy is determined at , at one point of the univariant two-phase coexistence line of the T…
Dissociation line and driving force for nucleation of the nitrogen hydrate from computer simulation. II. Effect of multiple occupancy
Miguel J. Torrejón, Jesús Algaba, Felipe J. Blas
In this work, we determine the dissociation line of the nitrogen (N) hydrate by computer simulation using the TIP4P/Ice model for water and the TraPPE force field for N…
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…
Prediction of the univariant two-phase coexistence line of the tetrahydrofuran hydrate from computer simulation
Jesús Algaba, Cristóbal Romero-Guzmán, Miguel J. Torrejón +1
In this work, the univariant two-phase coexistence line of the hydrate of tetrahydrofuran (THF) is determined from 100 to 1000 bar by molecular dynamics simulations. The study is c…