Thermodynamic modeling of aqueous polyelectrolyte solutions with mixed-valent counterions

Li, Yuan; Chen, Chau-Chyun

doi:10.1016/j.jct.2022.106761

Thermodynamic modeling of aqueous polyelectrolyte solutions with mixed-valent counterions

Journal Article · Wed Feb 23 00:00:00 EST 2022 · Journal of Chemical Thermodynamics

DOI:https://doi.org/10.1016/j.jct.2022.106761· OSTI ID:1977291

Li, Yuan ^[1]; Chen, Chau-Chyun ^[2]

Texas Tech University, Lubbock, TX (United States); OSTI
Texas Tech University, Lubbock, TX (United States)

Thermodynamic modeling of aqueous polyelectrolyte solutions with salts is of significant interest for many industrial applications. Here this study applies the polyelectrolyte Nonrandom Two-liquid activity coefficient model to aqueous polyelectrolyte solutions with mixed-valent counterions. A modified Delocalized Binding Theory was proposed to determine the polyion condensation fractions of the mixed counterions. This modified theory accounts for the electrostatic binding of the counterions on the polyion, the dissociation entropy of the counterions, and the electrostatic interactions between the uncondensed ionic species. Given the polyion condensation fractions, the critical value of Manning’s parameter ξ and the amounts of uncondensed polyions and counterions can be calculated along with the activity coefficients of mobile ions. The model successfully correlates experimental data for various aqueous polyelectrolyte systems with mixed-valent counterions.

View Accepted Manuscript (DOE)

Research Organization:: American Institute of Chemical Engineers (AIChE), New York, NY (United States); Texas Tech University, Lubbock, TX (United States)

Sponsoring Organization:: J.F Maddox Foundation.; USDOE Office of Energy Efficiency and Renewable Energy (EERE)

Grant/Contract Number:: EE0007888

OSTI ID:: 1977291

Journal Information:: Journal of Chemical Thermodynamics, Journal Name: Journal of Chemical Thermodynamics Journal Issue: C Vol. 169; ISSN 0021-9614

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
aqueous polyelectrolyte solutions
counterion condensation
delocalized binding theory
mixed-valent counterions
polyelectrolyte NRTL model

Thermodynamic modeling of aqueous polyelectrolyte solutions with mixed-valent counterions

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