RT Journal Article
T1 Freezing point depression of salt aqueous solutions using the Madrid-2019 model
A1 Pulido Lamas, Cintia
A1 Vega De Las Heras, Carlos
A1 Noya, Eva
AB Salt aqueous solutions are relevant in many fields, ranging from biological systems to seawater. Thus, the availability of a force-field that is able to reproduce the thermodynamic and dynamic behavior of salt aqueous solutions would be of great interest. Unfortunately, this has been proven challenging, and most of the existing force-fields fail to reproduce much of their behavior. In particular, the diffusion of water or the salt solubility are often not well reproduced by most of the existing force-fields. Recently, the Madrid-2019 model was proposed, and it was shown that this force-field, which uses the TIP4P/2005 model for water and non-integer charges for the ions, provides a good description of a large number of properties, including the solution densities, viscosities, and the diffusion of water. In this work, we assess the performance of this force-field on the evaluation of the freezing point depression. Although the freezing point depression is a colligative property that at low salt concentrations depends solely on properties of pure water, a good model for the electrolytes is needed to accurately predict the freezing point depression at moderate and high salt concentrations. The coexistence line between ice and several salt aqueous solutions (NaCl, KCl, LiCl, MgCl2, and Li2SO4) up to the eutectic point is estimated from direct coexistence molecular dynamics simulations. Our results show that this force-field reproduces fairly well the experimentally measured freezing point depression with respect to pure water freezing for all the salts and at all the compositions considered.
PB American Institute of Physics
SN 0021-9606
YR 2022
FD 2022
LK https://hdl.handle.net/20.500.14352/98018
UL https://hdl.handle.net/20.500.14352/98018
LA eng
NO Lamas, Cintia P., et al. «Freezing Point Depression of Salt Aqueous Solutions Using the Madrid-2019 Model». The Journal of Chemical Physics, vol. 156, n.o 13, abril de 2022, p. 134503. https://doi.org/10.1063/5.0085051.
NO Ministerio de Ciencia, Innovación y Universidades (España)
NO European Commission
NO Ayuntamiento de Madrid
DS Docta Complutense
RD 5 abr 2025