4 papers
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…
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…
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…
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…