Modeling solution vapor equilibria with solvation and solute assembly

Wilson, Aaron D.; Stetson, Caleb

doi:10.1016/j.molliq.2021.116272

Title: Modeling solution vapor equilibria with solvation and solute assembly

Journal Article · Sun Aug 01 00:00:00 EDT 2021 · Journal of Molecular Liquids

DOI:https://doi.org/10.1016/j.molliq.2021.116272· OSTI ID:1780491

Wilson, Aaron D.; Stetson, Caleb

By combining solvation (e.g. hydration) and solute assembly (e.g. ion pairing), solution vapor–liquid equilibrium (VLE) data was effectively modeled without the use of solute activity coefficients. The method assumes that solvent activity is governed by Raoult’s law ideality and corresponds to the concentration of free solvent (solvent not involved in solvation). Within the model, solution behavior is dictated by stochastically consistent speciation (solvated solute and solute assembles). Solvation is modeled as a linear decline from infinite dilution solvation (hydration) values to empirically determined saturation solvation (hydration) values. Ion pairing is modeled as a conventional chemical equilibrium to address conditions where the solvent activity residual is smaller than the anhydrous solute concentration (while also considering solvation). These three parameters, (i) infinite dilution hydration values, (i) saturation hydration values, and (iii) ion-association equilibria are held constant across a solute’s full range of concentration and fall within consistent, expected bounds. These speciation states describe solutes and solvent systems that model as ideal, thus avoiding the requirement of a solute activity model. This speciation-based solution model was successfully applied to 24 common 1–1 and 2–2 salts.

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Research Organization:: Idaho National Laboratory (INL), Idaho Falls, ID (United States)

Sponsoring Organization:: USDOE Office of Nuclear Energy (NE); USDOE Laboratory Directed Research and Development (LDRD) Program

Grant/Contract Number:: AC07-05ID14517

OSTI ID:: 1780491

Alternate ID(s):: OSTI ID: 1887216

Report Number(s):: INL/JOU-20-60197; S016773222100996X; 116272; PII: S016773222100996X

Journal Information:: Journal of Molecular Liquids, Journal Name: Journal of Molecular Liquids Vol. 336 Journal Issue: C; ISSN 0167-7322

Publisher:: ElsevierCopyright Statement

Country of Publication:: Netherlands

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
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vapor-liquid equilibrium data
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Title: Modeling solution vapor equilibria with solvation and solute assembly

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