Fluid-phase coexistence for the oxidation of CO2 expanded cyclohexane: Experiment, molecular simulation, and COSMO-SAC

T. Merker, C. M. Hsieh, S. T. Lin, H. Hasse, J. Vrabec

Research output: Contribution to journalArticlepeer-review

6 Scopus citations


The gas solubility of pure oxygen and of pure carbon dioxide as well as of their gaseous mixture are measured in the ternary liquid mixture cyclohexane + cyclohexanone + cyclohexanol at 313.6 K with a high-pressure view-cell technique using the synthetic method. The new experimental data are used to assess the capability of molecular simulation and conductor-like screening model (COSMO)-SAC to predict multicomponent fluid-phase coexistence behavior. These methods are also compared systematically on the basis of experimental binary fluid-phase coexistence data. In that comparison also the Peng-Robinson (PR) equation of state is included as a reference. Molecular simulation and COSMO-SAC yield good results and are found to be far superior to the PR equation of state both in predictive and in adjusted mode.

Original languageEnglish
Pages (from-to)2236-2250
Number of pages15
JournalAIChE Journal
Issue number6
StatePublished - Jun 2013


  • Carbon dioxide
  • Conductor-like screening model
  • Cyclohexane
  • Cyclohexanol
  • Cyclohexanone
  • Experiment
  • Gas solubility
  • Henry's law constant
  • Molecular simulation
  • Oxygen
  • Peng-Robinson equation of state


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