ChemRxiv
These are preliminary reports that have not been peer-reviewed. They should not be regarded as conclusive, guide clinical practice/health-related behavior, or be reported in news media as established information. For more information, please see our FAQs.
cationhydroxide.pdf (243.03 kB)
0/0

Prediction of the Osmotic/activity Coefficients of Alkali Hydroxide Electrolytes

preprint
submitted on 06.08.2020 and posted on 06.08.2020 by Timothy Duignan, Xiu Song Zhao

The osmotic/activity coefficients are one of the most fundamental and important properties of electrolyte solutions. There is currently no reliable means of predicting them from first principles without relying on extensive fitting to experimental measure- ments. The 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, for the first time we predict the osmotic/activity coefficients of these solutions without any fitting using a previously developed continuum solvent model of ion–ion interactions with no modifications. The feasibility of making these predictions with first princi- ples molecular simulation is also assessed. This demonstrates the reliability of this continuum solvent model and provides a plausible pathway to the fast and accurate prediction of these important properties for a wide range of electrolyte solutions.

Funding

Australian Research Council

History

Email Address of Submitting Author

t.duignan@uq.edu.au

Institution

University of Queensland

Country

Australia

ORCID For Submitting Author

0000-0003-3772-8057

Declaration of Conflict of Interest

None

Exports

Logo branding

Exports