5 papers · 1 filter
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…
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…
Solubility of carbon dioxide in water: some useful results for hydrate nucleation
Jesús Algaba, Iván M. Zerón, José Manuel MÃguez +5
In this paper, the solubility of carbon dioxide (CO) in water along the isobar of 400 bar is determined by computer simulations using the well-known TIP4P/Ice force field for…
Dissociation line and driving force for nucleation of the nitrogen hydrate from computer simulation
Jesús Algaba, Miguel J. Torrejón, Felipe J. Blas
In this work, we determine the dissociation line of the nitrogen (N) hydrate by computer simulation using the TIP4P/Ice model for water and the TraPPE force field for N. We…
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…