Are safe results obtained when the PC-SAFT equation of state is applied to ordinary pure chemicals?

Romain Privat, Rafiqul Gani, Jean-Noël Jaubert

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

The PC-SAFT equation of state is a very popular and promising model for fluids that employs a complicated pressure-explicit mathematical function (and can therefore not be solved analytically at a specified pressure and temperature, contrary to classical cubic equations). In this work, we demonstrate that in case of pure fluids, the PC-SAFT equation may exhibit up to five different volume-roots whereas cubic equations give at the most three volume-roots (and yet, only one or two volume roots have real significance). The consequence of this strongly atypical behaviour is the existence of two different fluid-fluid coexistence lines (the vapour pressure-curve and an additional liquid-liquid equilibrium curve) and two critical points for a same pure component, which is obviously physically inconsistent. In addition to n-alkanes, nearly sixty very common pure components (branched alkanes, cycloalkanes, aromatics, esters, gases, and so on) were tested out and without any exception, we can claim that all of them exhibit this undesired behaviour. In addition, such similar phenomena (i.e. existence of more than three volume-roots) may also arise with mixtures. From a computational point of view, most of the algorithms used for solving equations of state only search for three roots at the most and are thus likely to be inefficient when an equation of state gives more than three volume-roots. To overcome this limitation, a simple procedure allowing to identify all the possible volume-roots of an equation of state is proposed.
Original languageEnglish
JournalFluid Phase Equilibria
Volume295
Issue number1
Pages (from-to)76-92
ISSN0378-3812
DOIs
Publication statusPublished - 15 Aug 2010

Keywords

  • Equation of state
  • Inconsistent predictions
  • Artefact
  • PC-SAFT
  • SRK
  • Vapour pressure
  • Liquid-liquid equilibrium
  • Pure-component parameters
  • Critical point
  • Resolution of an equation of state
  • Density calculation
  • Alkane

Fingerprint Dive into the research topics of 'Are safe results obtained when the PC-SAFT equation of state is applied to ordinary pure chemicals?'. Together they form a unique fingerprint.

Cite this