Association-based activity coefficient model for electrolyte solutions

Yu Jeng Lin, Cheng Ju Hsieh, Chau Chyun Chen

Research output: Contribution to journalArticlepeer-review

1 Scopus citations

Abstract

This work presents an association-based activity coefficient model that explicitly considers the solution nonideality due to associations among ions and solvent species. Built upon the electrolyte nonrandom two-liquid (eNRTL) model, the model greatly improves the accuracy of eNRTL model for strongly associating electrolyte solutions due to presence of ionic species with high surface charge density. The model successfully correlates mean ionic activity coefficients of 46 aqueous single-salt systems from 10 cations and 5 anions at 298.15 K up to their solubility limits. With the ion-specific association parameters identified, the model accurately predicts activity and osmotic coefficients for aqueous mixed-salt systems at 298.15 K. The temperature dependence of the model results has also been examined at 273–373 K. With superior accuracy over a wide range of concentration and temperature, the model represents a major advancement over eNRTL model and has a great potential to be a next-generation model for electrolyte solutions.

Original languageEnglish
JournalAIChE Journal
DOIs
StateAccepted/In press - 2021

Keywords

  • activity coefficient model
  • association theory
  • electrolyte nonrandom two-liquid model
  • ion hydration
  • ion-pair formation

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