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

S. Blazquez; Ian C. Bourg; C. Vega

doi:10.1063/5.0186233

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

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

Civil & Environmental Engineering

Research output: Contribution to journal › Comment/debate › peer-review

4 Scopus citations

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 language	English (US)
Article number	046101
Journal	Journal of Chemical Physics
Volume	160
Issue number	4
DOIs	https://doi.org/10.1063/5.0186233
State	Published - Jan 28 2024

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/5.0186233

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title = "Madrid-2019 force field: An extension to divalent cations Sr2+ and Ba2+",

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.",

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T2 - An extension to divalent cations Sr2+ and Ba2+

AU - Blazquez, S.

AU - Bourg, Ian C.

AU - Vega, C.

PY - 2024/1/28

Y1 - 2024/1/28

N2 - 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.

AB - 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.

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

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