Econometrics—Selected Models

Vrbka, Jaromír

doi:10.1007/978-3-030-75649-9_2

Studies in Computational Intelligence

2021

DOI: 10.1007/978-3-030-75649-9_2

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Econometrics—Selected Models

Jaromír Vrbka

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Prediction of the Osmotic/Activity Coefficients of Alkali Hydroxide Electrolytes

Duignan

Xin

2021

Ind. Eng. Chem. Res.

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Osmotic/activity coefficients are one of the most fundamental and important properties of electrolyte solutions. There is currently no reliable means of predicting these properties from first principles without relying on extensive fitting to experimental data. Alkali hydroxide aqueous electrolytes are a particularly important class of solutions due to the crucial role they play in a vast range of applications. Here, we predict the osmotic/activity coefficients of these solutions without any fitting using a previously developed continuum solvent model of ion–ion interactions without modifications. The feasibility of making these predictions with first principles molecular simulation is also assessed. This work demonstrates the reliability of the continuum solvent model and provides a plausible pathway to the fast and accurate prediction of these important quantities for a wide range of electrolyte solutions. It also implies that an explicit description of the structure of water molecules around ions may not be required to predict important thermodynamic properties.

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Prediction of the Osmotic/Activity Coefficients of Alkali Hydroxide Electrolytes

Duignan

Xin

2021

Ind. Eng. Chem. Res.

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Econometrics—Selected Models

Cited by 1 publication

References 15 publications

Prediction of the Osmotic/Activity Coefficients of Alkali Hydroxide Electrolytes

Prediction of the Osmotic/Activity Coefficients of Alkali Hydroxide Electrolytes

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