458 citations · 3.1k across the 31 of their papers we have counts for
13 papers · 1 filter
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…
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…
Minimum in the pressure dependence of the interfacial free energy between ice Ih and water
P. Montero de Hijes, J. R. Espinosa, C. Vega +1
Despite the importance of ice nucleation, this process has been barely explored at negative pressures. Here, we study homogeneous ice nucleation in stretched water by means of Mole…
Heterogeneous versus homogeneous crystal nucleation in hard spheres
Jorge R. Espinosa, Carlos Vega, Chantal Valeriani +2
Hard-sphere model systems are well-suited in both experiment and simulations to investigate fundamental aspects of the crystallization of fluids. In experiments on colloidal models…
Equivalence between condensation and boiling in a Lennard Jones fluid
I. Sanchez-Burgos, P. Montero de Hijes, P. Rosales-Pelaez +2
Condensation and boiling are phase transitions highly relevant to industry, geology or atmospheric science. These phase transitions are initiated by the nucleation of a drop in a s…