2022 Annual Meeting

(711A) Correlating and Predicting Thermodynamic Properties of Fluid Mixtures in Phase Equilibrium and Adsorption Equilibria

Author

Chen, C. C. - Presenter, Texas Tech University
Accurate correlation and prediction of thermodynamic properties of fluid mixtures is essential for industrial process simulation, design, and optimization. The classical nonrandom two-liquid (NRTL) activity coefficient model for nonelectrolyte solutions1 and the electrolyte NRTL model for electrolyte solutions2 have been considered among the most versatile and widely practiced molecular thermodynamic models to correlate and predict liquid phase nonideality of multicomponent liquid mixtures. However, without explicitly accounting for specific chemical associations such as hydrogen bonding and ion hydration, these NRTL models fail to accurately correlate and predict phase behavior of highly associating nonelectrolyte systems such as methanol – alkanes binaries and aqueous electrolyte solutions with highly charged ionic species such as lithium and magnesium salts. This paper present how the recently developed association NRTL model and association electrolyte NRTL model address these issues for many highly challenging and impactful multicomponent association systems.3,4,5 This paper further reports recent successful extension of the NRTL model for the adsorbed phase nonideality in multicomponent mixed-gas and liquid adsorption equilibria.6,7

References

  1. H. Renon, J.M. Prausnitz, Local Compositions in Thermodynamic Excess Functions for Liquid Mixtures, AIChE Journal, 1968, 14, 135-144.
  2. Y. Song, C.-C. Chen, Symmetric Electrolyte Nonrandom Two-Liquid Activity Coefficient Model, Industrial & Engineering Chemistry Research, 2009, 48, 7788-7797
  3. Y. Hao, C.-C. Chen, Nonrandom Two-Liquid Segment Activity Coefficient Model with Association Theory, Industrial & Engineering Chemistry Research, 2019, 58, 12773-12786.
  4. Y. Hao, C.-C. Chen, Nonrandom Two-Liquid Activity Coefficient Model with Association Theory, AIChE Journal, 2021, 67, e17061.
  5. Y. Lin, C.-J. Hsieh, C.-C. Chen, Association-based Activity Coefficient Model for Electrolyte Solutions, AIChE Journal, 2022, 68(2), e17422.
  6. H. Kaur, H. Tun, M. Sees, C.-C. Chen, “Local Composition Activity Coefficient Model for Mixed-Gas Adsorption Equilibria,” Adsorption, 2019, 25 (5), 951-964.
  7. U. Hamid, P. Vyawahare, H. Tun, C.-C. Chen, “Generalization of Thermodynamic Langmuir Isotherm for Mixed-gas Adsorption Equilibria,” AIChE Journal, 2022, 68(6), e17663