Modelling the phase equilibria of multicomponent mixtures containing CO2, alkanes, water, and/or alcohols using the quadrupolar CPA equation of state

Martin Gamel Bjørner, Georgios Kontogeorgis

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

In this work, a quadrupolar cubic plus association (qCPA) equation of state is evaluated for its ability to predict the phase equilibria of multicomponent mixtures containing CO2 and alkanes, alcohols, and/or water. A single binary interaction parameter is employed in qCPA for all binary combinations. All parameters are based solely on pure fluid or binary mixture data and multicomponent data are used only to evaluate the predictions. The performance of qCPA is, for all mixtures, compared to CPA where CO2 is considered to be either non-associating (inert), solvating or self-associating. In the latter two approaches, an additional adjustable parameter is employed for binary pairs of CO2 and an associating compound. The results show that the predictions with qCPA are very similar to the best performing CPA approaches, even though the model uses fewer adjustable binary parameters. The predictions with qCPA and the best CPA approaches are typically satisfactory and predict the general behaviour of the systems. As expected, qCPA and CPA with solvation or association typically performs better than inert CPA for two- and three phase vapour–liquid and vapour–liquid–liquid equilibria. However, inert CPA yields the best results of all the models for the prediction of dew point pressures.
Original languageEnglish
JournalMolecular Physics
Volume114
Issue number18
Pages (from-to)2641-2654
Number of pages15
ISSN0026-8976
DOIs
Publication statusPublished - 2016

Keywords

  • CPA
  • Quadrupole
  • Equation of state
  • Multicomponent mixtures
  • Co2

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