Revisiting electrolyte thermodynamic models: Insights from molecular simulations

Nazir Hossain, Ashwin Ravichandran, Rajesh Khare, Chau Chyun Chen

Research output: Contribution to journalArticlepeer-review

17 Scopus citations


Pitzer and electrolyte nonrandom two-liquid (eNRTL) models are the two most widely used electrolyte thermodynamic models. For aqueous sodium chloride (NaCl) solution, both models correlate the experimental mean ionic activity coefficient (γ±) data satisfactorily up to salt saturation concentration, that is, ionic strength around 6 m. However, beyond 6 m, the model extrapolations deviate significantly and diverge from each other. We examine this divergence by calculating the mean ionic activity coefficient over a wide range of concentration based on molecular simulations and Kirkwood–Buff theory. The asymptotic behavior of the activity coefficient predicted by the eNRTL model is consistent with the molecular simulation results and supersaturation experimental data.

Original languageEnglish
Pages (from-to)3728-3734
Number of pages7
JournalAIChE Journal
Issue number10
StatePublished - Oct 2018


  • aqueous solutions
  • molecular
  • phase equilibrium
  • simulation
  • thermodynamics/classical


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