25 citations · 95 across the 6 of their papers we have counts for
7 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…
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…