Evaluation of the nonrandom hydrogen bonding (NRHB) theory and the simplified perturbed-chain-statistical associating fluid theory (sPC-SAFT). 1. Vapor-liquid equilibria

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

Research output: Contribution to journalArticle

47 Citations (Scopus)

Abstract

A standard database for the validation of vapor-liquid equilibrium (VLE) models was used to evaluate prediction and correlation accuracy of the nonrandom hydrogen bonding (NRHB) theory and the simplified perturbed-chain-statistical associating fluid theory (PC-SAFT). Pure-component parameters for the models were taken from literature or estimated in this work. Generalized pure-component parameters were fitted to pure-component vapor-pressure and liquid-density data. For the majority of the mixtures examined, satisfactory results were obtained. For a number of mixtures, different modeling approaches were applied to improve the results, such as incorporation of cross-association between nonself-associating fluids or induced association for mixtures of polar nonassociating and self-associating fluids. For both models, the overall deviations from experimental data are similar, and none of the models is found to be overall superior over the other. However, for specific mixtures, one model often performs better than the other.

Original languageEnglish
Pages (from-to)5636-5650
Number of pages15
JournalIndustrial and Engineering Chemistry Research
Volume47
Issue number15
DOIs
Publication statusPublished - 6 Aug 2008
Externally publishedYes

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Phase equilibria
Hydrogen bonds
hydrogen
liquid
Fluids
fluid
Association reactions
Density of liquids
Vapor pressure
vapor pressure
evaluation
prediction
modeling
parameter

ASJC Scopus subject areas

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

Cite this

Evaluation of the nonrandom hydrogen bonding (NRHB) theory and the simplified perturbed-chain-statistical associating fluid theory (sPC-SAFT). 1. Vapor-liquid equilibria. / Grenner, Andreas; Tsivintzelis, Ioannis; Economou, Ioannis; Panayiotou, Costas; Kontogeorgis, Georgios M.

In: Industrial and Engineering Chemistry Research, Vol. 47, No. 15, 06.08.2008, p. 5636-5650.

Research output: Contribution to journalArticle

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