458 citations · 3.1k across the 31 of their papers we have counts for
6 papers · 1 filter
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) in water along the isobar of 400 bar is determined by computer simulations using the well-known TIP4P/Ice force field for…
Interfacial free energy and Tolman length of curved liquid-solid interfaces from equilibrium studies
P. Montero de Hijes, Jorge. R. Espinosa, Valentino Bianco +2
In this work, we study by means of simulations of hard spheres the equilibrium between a spherical solid cluster and the fluid. In the NVT ensemble we observe stable/metastable clu…
A force field of Li , Na , K, Mg, Ca, Cl, and SO 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, Ca and the anions Cl, and S…
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…
Computation of Electrical Conductivities of Aqueous Electrolyte Solutions: Two Surfaces , One Property
S. Blazquez, J. L. F. Abascal, J. Lagerweij +5
In this work, we have computed electrical conductivities at ambient conditions of aqueous NaCl and KCl solutions by using the Einstein-Helfand equation. Common force fields (charge…
Anomalous Behavior in the Nucleation of Ice at Negative Pressures
Valentino Bianco, Pablo Montero de Hijes, Cintia P. Lamas +2
Ice nucleation is a phenomenon that, despite the relevant implications for life, atmospheric sciences, and technological applications, is far from being completely understood, espe…