35 citations · 236 across the 19 of their papers we have counts for
6 papers · 2 filters
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…