Modeling the phase equilibria of a H 2O-CO 2 mixture with PC-SAFT and tPC-PSAFT equations of state

Nikolaos I. Diamantonis, Ioannis Economou

Research output: Contribution to journalArticle

34 Citations (Scopus)


Water-carbon dioxide binary mixtures are important for a number of industrial and environmental applications. Accurate modeling of the thermodynamic properties is a challenging task due to the highly non-ideal intermolecular interactions. In this work, two models based on the Statistical Associating Fluid Theory (SAFT) are used to correlate reliable experimental vapor-liquid equilibria (VLE) and liquid-liquid equilibria (LLE) data in the temperature range 298-533K. CO 2 is modeled as a non-associating or associating component within the Perturbed Chain-SAFT (PC-SAFT) and as a quadrupolar component within the truncated PC-Polar SAFT (tPC-PSAFT). It is shown that PC-SAFT with explicit account of H 2O-CO 2 cross-association and tPC-PSAFT with explicit account of CO 2 quadrupolar interactions are the most accurate of the models examined. Saturated liquid mixture density data are accurately predicted by the two models.

Original languageEnglish
Pages (from-to)1205-1212
Number of pages8
JournalMolecular Physics
Issue number11-12
Publication statusPublished - 10 Jun 2012
Externally publishedYes



  • Carbon capture and storage
  • carbon dioxide transport
  • polar fluids
  • water

ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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