J. L. Abascal

collaborators

3 papers

physics.chem-ph2024

A force field of Li $^{+}$ , Na $^{+}$ , K $^{+}$ , Mg $^{2 +}$ , Ca $^{2 +}$ , Cl $^{-}$ , and SO $_{4}^{2 -}$ 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 $^{2 +}$ , Ca $^{2 +}$ and the anions Cl $^{-}$ , and S…

physics.chem-ph2024

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…

physics.chem-ph2024

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…

A force field of Li+ , Na+ , K+, Mg2+, Ca2+, Cl−, and SO42−​ in aqueous solution based on the TIP4P/2005 water model and scaled charges for the ions

In Silico Seawater

Computation of Electrical Conductivities of Aqueous Electrolyte Solutions: Two Surfaces , One Property

A force field of Li $^{+}$ , Na $^{+}$ , K $^{+}$ , Mg $^{2 +}$ , Ca $^{2 +}$ , Cl $^{-}$ , and SO $_{4}^{2 -}$ in aqueous solution based on the TIP4P/2005 water model and scaled charges for the ions