35 citations · 236 across the 19 of their papers we have counts for
19 papers
Dissociation Line and Driving Force for Nucleation of the Multiple Occupied Hydrogen Hydrate from Computer Simulation
Miguel J. Torrejon, S. Blazquez, Jesus Algaba +2
In this work, we determine the dissociation temperature of the hydrogen (H) hydrate by computer simulation using two different methods. In both cases, the molecules of water an…
Simulation of the carbon dioxide hydrate-water interfacial energy
Jesús Algabaa Esteban Acuña, José Manuel Míguez, 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…
Unveiling the CO2 Hydrate Phase Diagram from Computer Simulation: Locating the Hydrate-Liquid-Vapor Coexistence and its Upper Quadruple Point
Jesús Algaba, Samuel Blazquez, Cristóbal Romero-Guzmán +3
Carbon dioxide (CO2) hydrates hold promising applications in capturing and separating CO2 for climate change mitigation. Understanding their behavior at the molecular level is ther…
Prediction of the three-phase coexistence line of the ethane hydrate from molecular simulation
Paula Gómez-Álvarez, Miguel J. Torrejón, Jesús Algaba +1
We investigate the three-phase coexistence line of ethane (CH) hydrate through molecular dynamics simulations using the direct coexistence approach. In this framework, C$_2…
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…
Solubility and dissociation of ionic liquids in epoxides and cyclic carbonate by molecular dynamics simulation
Sergio Dorado-Alfaro, Elisa Hernández, Jesús Algaba +3
Climate emergency has led to the investigation of CO valorization routes. A competitive process included in this framework is the catalytic CO cycloaddition to epoxides…
Three-phase equilibria of CO hydrate from computer simulation in presence of NaCl
A. Borrero, A. Díaz-Acosta, S. Blazquez +4
In this work, the cryoscopic decrease effect, as a function of the NaCl concentration, on the carbon dioxide (CO) hydrate dissociation line conditions has been determined throu…
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…