Madrid-2019 force field: An extension to divalent cations Sr2+ and Ba2+

S. Blazquez, Ian C. Bourg, C. Vega

Research output: Contribution to journalComment/debatepeer-review

Abstract

In this work, we present a parameterization of Sr2+ and Ba2+ cations, which expands the alkali earth set of cations of the Madrid-2019 force field. We have tested the model against the experimental densities of eight different salts, namely, SrCl2, SrBr2, SrI2, Sr(NO3)2, BaCl2, BaBr2, BaI2, and Ba(NO3)2. The force field is able to reproduce the experimental densities of all these salts up to their solubility limit. Furthermore, we have computed the viscosities for two selected salts, finding that the experimental values are overestimated, but the predictions are still reasonable. Finally, the structural properties for all the salts have been calculated with this model and align remarkably well with experimental observations.

Original languageEnglish (US)
Article number046101
JournalJournal of Chemical Physics
Volume160
Issue number4
DOIs
StatePublished - Jan 28 2024

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry

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