Carlos Vega Seminar

" Simulating electrolytes with simple models"

A Departmental Seminar

PLT, 13:00 Wednesday 13 May 2026

Carlos Vega, Departamento de Quimica Fisica, Universidad Complutense de Madrid joins us for this departmental seminar. Everyone is welcome.

Simulations of electrolytes are challenging and typically involve explicit inclusion of water. The simplest approach is to use non-polarizable models for both water and ions. We present the development of the Madrid-2019 force field, which utilizes the TIP4P/2005 model for water and scaled charges for the ions. The force field includes parameters for the following cations: Li, Na, K, Rb, Cs, Mg, Ca, Sr, Ba, ammonium, hydronium; and for the anions: F, Cl, Br, I, sulfate, nitrate, perchlorate, and hydroxide^[1-6]. As such, the force field can describe up to 88 different salts. We will present results for properties such as densities, structure, viscosities, diffusion coefficients, freezing point depression, and the density maximum. The choice of scaled charge values will also be discussed, as it is not possible to reproduce all properties with a single scaled charge^[7]. Finally, we will address the transferability issue to the TIP4P/ice model of water and provide some preliminary results for a transition metal, such as Fe.

[1] I.M.Zeron,J.L.F.Abascal,C.Vega, J.Chem.Phys. , 151 , 134504 (2019)

[2] S.Blazquez, M.M.Conde,J.L.F.Abascal and C.Vega, J.Chem.Phys., 044505 (2022)

[3] V.M.Trejos, M. de Lucas, C.Vega, S.Blazquez, F. Gamez, J.Chem.Phys., 159 , 224501 (2023)

[4] S Blazquez, J Troncoso, P La Francesca, P Gallo, MM Conde, C Vega,J.Mol.Liq. ,435,128035,(2025)

[5] M de Lucas, S Blazquez, J Troncoso, C Vega, F Gamez , J.Phys.Chem.Lett., 15, 9411,(2024)

[6] S Blazquez, M de Lucas, C Vega, F Gamez, J.Chem.Phys. ,162, 171101, (2025)

[7] S.Blazquez, M.M.Conde and C.Vega, J.Chem.Phys. 158 , 054505, (2023)