Analysis and applications of a group contribution sPC-SAFT equation of state

Amra Tihic, Nicolas von Solms, Michael Locht Michelsen, Georgios Kontogeorgis, Leonidas Constantinou

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

A group contribution (GC) method for estimating pure compound parameters for the molecular-based perturbed-chain statistical associating fluid theory (PC-SAFT) equation of state (EoS) is proposed in a previous work [A. Tihic, G.M. Kontogeorgis, N. von Solms, M.L Michelsen, L Constantinou. Ind. Eng. Chem. Res. 47 (2008) 5092-5101]. In this paper, an investigation of the predictive capability of the CC sPC-SAFT EoS through comparison of the method's predictions for compounds with high molecular weights and several selected binary mixtures of industrial significance with experimental data such as thiols, sulphides and polynuclear aromatics is presented. Additionally, predictions of activity coefficient at infinite dilution for athermal systems are compared with the results using existing activity coefficient models. The results show that calculated pure compound parameters using the proposed CC method allow satisfactory representation of experimental data of investigated systems with the sPC-SAFT EoS. Moreover, the variety of functional groups in the available GC scheme ensures broad applications of the CC sPC-SAFT EoS.
Original languageEnglish
JournalFluid Phase Equilibria
Volume281
Issue number1
Pages (from-to)60-69
ISSN0378-3812
DOIs
Publication statusPublished - 2009

Keywords

  • SAFT
  • Compound parameters
  • Group contribution
  • Binary mixtures

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