25 citations · 120 across the 10 of their papers we have counts for
10 papers
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…
On the interfacial properties of hydroquinone: realistic and coarse-grained molecular models from computer simulation
M. J. Torrejón, B. Rodríguez García, 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…
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…
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…
Transport properties of the square-well fluid from molecular dynamics simulation
Iván M. Zerón, Marina Cueto-Mora, Felipe J. Blas
In this work, we have calculated self-diffusion and shear viscosity, two of the most important transport properties, of the spherical square-well (SW) fluid interacting with potent…
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…