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

[Image: see text] In this work, we computed electrical conductivities under ambient conditions of aqueous NaCl and KCl solutions by using the Einstein–Helfand equation. Common force fields (charge q = ±1 e) do not reproduce the experimental values of electrical conductivities, viscosities, and diffu...

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Detalles Bibliográficos
Autores principales:	Blazquez, Samuel, Abascal, Jose L. F., Lagerweij, Jelle, Habibi, Parsa, Dey, Poulumi, Vlugt, Thijs J. H., Moultos, Othonas A., Vega, Carlos
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2023
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10448725/ https://www.ncbi.nlm.nih.gov/pubmed/37506381 http://dx.doi.org/10.1021/acs.jctc.3c00562

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