I. M. Zerón

activity

20242026

^{+}

, Na

^{+}

, K

^{+}

, Mg

^{2 +}

, Ca

^{2 +}

, Cl

^{-}

, and SO

_{4}^{2 -}

in aqueous solution based on the TIP4P/2005 water model and scaled charges for the ions

351 citations · 500 across the 9 of their papers we have counts for

collaborators

9 papers

cond-mat.soft2026★ 32 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.soft2025★ 19 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 $_{2}$ ) hydrates from carbon dioxide aqueous solutions by means of molecular dynamics simulations using the TIP4P/Ice and the TraPP…

cond-mat.soft2025★ 10 cited

Three-phase equilibria of CO $_{2}$ hydrate from computer simulation in presence of NaCl

A. Borrero, A. Díaz-Acosta, S. Blazquez +4

In this work, the cryoscopic decrease effect, as a function of the NaCl concentration, on the carbon dioxide (CO $_{2}$ ) hydrate dissociation line conditions has been determined throu…

cond-mat.soft2024★ 13 cited

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 $_{2}$ ) hydrate-water interfacial free energy along its dissociation line using advanced computer simulation techniqu…

cond-mat.soft2024★ 35 cited

Solubility of carbon dioxide in water: some useful results for hydrate nucleation

Jesús Algaba, Iván M. Zerón, José Manuel Míguez +5

In this paper, the solubility of carbon dioxide (CO $_{2}$ ) in water along the isobar of 400 bar is determined by computer simulations using the well-known TIP4P/Ice force field for…

cond-mat.soft2024★ 8 cited

Rotationally invariant local bond order parameters for accurate determination of hydrate structures

Iván M. Zerón, Jesús Algaba, José Manuel Míguez +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…

cond-mat.soft2024★ 2 cited

Transport properties of the square-well fluid from molecular dynamics simulation

Iván M. Zerón, Marina Cueto-Mora, Felipe J. Blas

In this work, we have calculated self-diffusion and shear viscosity, two of the most important transport properties, of the spherical square-well (SW) fluid interacting with potent…

physics.chem-ph2024★ 351 cited

A force field of Li $^{+}$ , Na $^{+}$ , K $^{+}$ , Mg $^{2 +}$ , Ca $^{2 +}$ , Cl $^{-}$ , and SO $_{4}^{2 -}$ in aqueous solution based on the TIP4P/2005 water model and scaled charges for the ions

I. M. Zeron, J. L. F. Abascal, C. Vega

In this work, a force field for several ions in water is proposed. In particular, we consider the cations Li $^{+}$ , Na $^{+}$ , K $^{+}$ , Mg $^{2 +}$ , Ca $^{2 +}$ and the anions Cl $^{-}$ , and S…

physics.chem-ph2024★ 30 cited

In Silico Seawater

I. M. Zeron, M. A. Gonzalez, E. Errani +2

Many important processes affecting the Earth's climate are determined by the physical properties of seawater. Desalination of seawater is a significant source of drinking wate.Sinc…