3 papers
cond-mat.soft2026
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…
cond-mat.soft2025
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…
cond-mat.soft2025
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…