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.soft2024
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…
cond-mat.soft2024
Rotationally invariant local bond order parameters for accurate determination of hydrate structures
Iván M. Zerón, Jesús Algaba, José Manuel MÃguez +2
Averaged local bond order parameters based on spherical harmonics, also known as Lechner and Dellago order parameters, are routinely used to determine crystal structures in molecul…