Evaluation of the nonrandom hydrogen bonding (NRHB) theory and the simplified perturbed-chain-statistical associating fluid theory (sPC-SAFT). 2. Liquid-liquid equilibria and prediction of monomer fraction in hydrogen bonding systems

Ioannis Tsivintzelis, Andreas Grenner, Ioannis Economou, Georgios M. Kontogeorgis

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46 Citations (Scopus)

Abstract

Two statistical thermodynamic models, the nonrandom hydrogen bonding (NRHB) theory, which is a compressible lattice model, and the simplified perturbed-chain-statistical associating fluid theory (sPC-SAFT), which is based on Wertheim's perturbation theory, were used to model liquid-liquid equilibria and predict the fraction of non-hydrogen bonded molecules in various hydrogen bonding mixtures. Carefully selected binary mixtures, which include water-hydrocarbon, 1-alkanol-hydrocarbon, water-1-alkanol, and glycol-hydrocarbon, were used to benchmark the accuracy of the models. Both models yielded satisfactory and often very similar results for the phase behavior of the investigated mixtures. sPC-SAFT yielded more accurate predictions, while NRHB yielded more accurate correlations, in mixtures of water with normal alkanes and cycloalkanes. In water - aromatic hydrocarbon mixtures, satisfactory correlations were obtained only when solvation was accounted for. Both models resulted in satisfactory correlations for all other mixtures, while for specific mixtures, one model may perform better than the other. Finally, both models, despite that they are based on totally different approaches for the treatment of hydrogen bonding, yielded similar predictions for the fraction of non-hydrogen bonded molecules (monomer fraction) in pure 1-alkanols and in 1-alkanol-n-hexane mixtures.

Original languageEnglish
Pages (from-to)5651-5659
Number of pages9
JournalIndustrial and Engineering Chemistry Research
Volume47
Issue number15
DOIs
Publication statusPublished - 6 Aug 2008
Externally publishedYes

Fingerprint

Hydrogen bonds
Monomers
hydrogen
liquid
Fluids
fluid
Liquids
prediction
Hydrocarbons
Water
hydrocarbon
Cycloparaffins
Aromatic Hydrocarbons
water
Molecules
Glycols
Alkanes
Statistical mechanics
evaluation
Aromatic hydrocarbons

ASJC Scopus subject areas

  • Chemical Engineering (miscellaneous)
  • Environmental Science(all)
  • Polymers and Plastics

Cite this

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abstract = "Two statistical thermodynamic models, the nonrandom hydrogen bonding (NRHB) theory, which is a compressible lattice model, and the simplified perturbed-chain-statistical associating fluid theory (sPC-SAFT), which is based on Wertheim's perturbation theory, were used to model liquid-liquid equilibria and predict the fraction of non-hydrogen bonded molecules in various hydrogen bonding mixtures. Carefully selected binary mixtures, which include water-hydrocarbon, 1-alkanol-hydrocarbon, water-1-alkanol, and glycol-hydrocarbon, were used to benchmark the accuracy of the models. Both models yielded satisfactory and often very similar results for the phase behavior of the investigated mixtures. sPC-SAFT yielded more accurate predictions, while NRHB yielded more accurate correlations, in mixtures of water with normal alkanes and cycloalkanes. In water - aromatic hydrocarbon mixtures, satisfactory correlations were obtained only when solvation was accounted for. Both models resulted in satisfactory correlations for all other mixtures, while for specific mixtures, one model may perform better than the other. Finally, both models, despite that they are based on totally different approaches for the treatment of hydrogen bonding, yielded similar predictions for the fraction of non-hydrogen bonded molecules (monomer fraction) in pure 1-alkanols and in 1-alkanol-n-hexane mixtures.",
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AU - Economou, Ioannis

AU - Kontogeorgis, Georgios M.

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