114 citations · 390 across the 15 of their papers we have counts for
8 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…
Three-phase equilibria of hydrates from computer simulation. I. Finite-size effects in the methane hydrate
S. Blazquez, J. Algaba, J. M. Míguez +3
Clathrate hydrates are vital in energy research and environmental applications. Understanding their stability is crucial for harnessing their potential. In this work, we employ dir…
Three-phase equilibria of hydrates from computer simulation. II. Finite-size effects in the carbon dioxide hydrate
J. Algaba, S. Blazquez, E. Feria +3
In this work, the effects of finite size on the determination of the three-phase coexistence temperature () of carbon dioxide (CO) hydrate have been studied by molecular d…
Three-phase equilibria of hydrates from computer simulation. III. Effect of dispersive interactions in the methane and carbon dioxide hydrates
J. Algaba, S. Blazquez, J. M. Míguez +2
In this work, the effect of the range of the dispersive interactions in the determination of the three-phase coexistence line of the CO and CH hydrates has been studied. In…
Three phase equilibria of the methane hydrate in NaCl solutions: A simulation study
S. Blazquez, C. Vega, M. M. Conde
Molecular dynamics simulations have been performed to determine the three-phase coexistence temperature for a methane hydrate system in equilibrium with a NaCl solution and a metha…
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…
Melting points of water models: Current situation
Samuel Blazquez, Carlos Vega
By using the direct coexistence method, we have calculated the melting points of ice Ih at normal pressure for three recently proposed water models, namely, TIP3P-FB, TIP4P-FB, and…
The Madrid-2019 force field for electrolytes in water using TIP4P/2005 and scaled charges: extension to the ions F, Br, I, Rb, Cs
Samuel Blazquez, Maria M. Conde, Jose L. F. Abascal +1
In this work, an extension of the Madrid-2019 force field is presented. We have added the cations Rb + and Cs + and the anions F, Br and I. These ions were the remainin…