9 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 MÃguez, 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-Ãlvarez, 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. MÃguez +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. RodrÃguez GarcÃa, 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…