458 citations · 3.1k across the 31 of their papers we have counts for
31 papers
Scaled charges for ions: an improvement but not the final word for modeling electrolytes in water
S. Blazquez, M. M. Conde, C. Vega
In this work we discuss the use of scaled charges when developing force fields for NaCl in water. We shall develop force fields for Na and Cl using the following values for…
Interfacial Free Energy as the Key to the Pressure-Induced Deceleration of Ice Nucleation
Jorge R. Espinosa, Alberto Zaragoza, Pablo Rosales-Peláez +4
The avoidance of water freezing is the holy grail in the cryopreservation of biological samples, food, and organs. Fast cooling rates are used to beat ice nucleation and avoid cell…
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…