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A New Force Field for OH(–) for Computing Thermodynamic and Transport Properties of H(2) and O(2) in Aqueous NaOH and KOH Solutions

[Image: see text] The thermophysical properties of aqueous electrolyte solutions are of interest for applications such as water electrolyzers and fuel cells. Molecular dynamics (MD) and continuous fractional component Monte Carlo (CFCMC) simulations are used to calculate densities, transport propert...

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Detalles Bibliográficos
Autores principales:	Habibi, Parsa, Rahbari, Ahmadreza, Blazquez, Samuel, Vega, Carlos, Dey, Poulumi, Vlugt, Thijs J. H., Moultos, Othonas A.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2022
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9677430/ https://www.ncbi.nlm.nih.gov/pubmed/36325986 http://dx.doi.org/10.1021/acs.jpcb.2c06381

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