458 citations · 2.6k across the 17 of their papers we have counts for
17 papers
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…
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…
Effect of dissolved salt on the anomalies of water at negative pressure
Alberto Zaragoza, Chandra Shekhar Pati Tripathi, Miguel A. Gonzalez +3
Adding salt to water at ambient pressure affects its thermodynamic properties. At low salt concentration, anomalies such as the density maximum are shifted to lower temperature, wh…
Two-structure thermodynamics for the TIP4P/2005 model of water covering supercooled and deeply stretched regions
John W. Biddle, Rakesh S. Singh, Evan M. Sparano +7
One of the most promising frameworks for understanding the anomalies of cold and supercooled water postulates the existence of two competing, interconvertible local structures. If…