activity
20242026
most citedSimulation of the carbon dioxide hydrate-water interfacial energy

32 citations · 160 across the 13 of their papers we have counts for

collaborators

13 papers

cond-mat.soft20265 cited

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…

cond-mat.soft202632 cited

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…

cond-mat.soft20253 cited

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…

cond-mat.soft202519 cited

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…

cond-mat.soft20253 cited

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…

cond-mat.soft20241 cited

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…