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Thermodynamics and Molecular-Scale Phenomena

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

  1. T. Merker1,
  2. C.-M. Hsieh2,
  3. S.-T. Lin2,
  4. H. Hasse1,
  5. J. Vrabec3,*

Article first published online: 25 JAN 2013

DOI: 10.1002/aic.13986

Issue

AIChE Journal

AIChE Journal

Volume 59, Issue 6, pages 2236–2250, June 2013

Additional Information

How to Cite

Merker, T., Hsieh, C.-M., Lin, S.-T., Hasse, H. and Vrabec, J. (2013), Fluid-phase coexistence for the oxidation of CO2 expanded cyclohexane: Experiment, molecular simulation, and COSMO-SAC. AIChE J., 59: 2236–2250. doi: 10.1002/aic.13986

Author Information

  1. 1

    Laboratory of Engineering Thermodynamics, University of Kaiserslautern, Kaiserslautern, Germany

  2. 2

    Dept. of Chemical Engineering, National Taiwan University, Taipei, Taiwan

  3. 3

    Thermodynamics and Energy Technology, University of Paderborn, Paderborn, Germany

*Correspondence concerning this article should be addressed to J. Vrabec at jadran.vrabec@upb.de.

Publication History

  1. Issue published online: 21 MAY 2013
  2. Article first published online: 25 JAN 2013
  3. Accepted manuscript online: 6 DEC 2012 11:14AM EST
  4. Manuscript Revised: 30 NOV 2012
  5. Manuscript Received: 12 JUN 2012

Funded by

  • Deutsche Forschungsgemeinschaft, Collaborative Research Centre. Grant Number: SFB 706
  • German Academic Exchange Service (DAAD Doktorandenstipendium Nr. D/11/42734)
  • National Science Council of Taiwan. Grant Numbers: NSC100-2811-E-002-067, NSC 98-2221-E-002-087-MY3

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Keywords:

  • oxygen;
  • carbon dioxide;
  • cyclohexane;
  • cyclohexanone;
  • cyclohexanol;
  • experiment;
  • gas solubility;
  • Henry's law constant;
  • molecular simulation;
  • conductor-like screening model;
  • COSMO-SAC;
  • Peng–Robinson equation of state

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. © 2013 American Institute of Chemical Engineers AIChE J, 59: 2236–2250, 2013

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