Table of Contents
ISRN Thermodynamics
Volume 2014, Article ID 415732, 6 pages
http://dx.doi.org/10.1155/2014/415732
Research Article

Application of COSMO-RS Method for the Prediction of Liquid-Liquid Equilibrium of Water/n-Dodecane/1-Butanol

Reprocessing R&D Division, Reprocessing Group, Indira Gandhi Centre for Atomic Research, Kalpakkam 603102, India

Received 2 December 2013; Accepted 19 December 2013; Published 5 February 2014

Academic Editors: G. L. Aranovich and F. Martínez

Copyright © 2014 S. Balasubramonian et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Linked References

  1. A. Wright and P. P. Hartmann, “Review of physical and chemical properties of tributyl phosphate/diluent/nitric acid systems,” Separation Science and Technology, vol. 45, no. 12, pp. 1753–1762, 2010. View at Publisher · View at Google Scholar · View at Scopus
  2. T. F. Anderson and J. M. Prausnitz, “Application of the UNIQUAC equation to calculation of multicomponent phase equilibria. 2. Liquid-liquid equilibria,” Industrial & Engineering Chemistry Process Design and Development, vol. 17, no. 4, pp. 561–567, 1978. View at Google Scholar · View at Scopus
  3. T. Magnussen, P. Rasmussen, and A. Fredenslund, “UNIFAC parameter table for prediction of liquid-liquid equilibria,” Industrial & Engineering Chemistry Process Design and Development, vol. 20, no. 2, pp. 331–339, 1981. View at Publisher · View at Google Scholar · View at Scopus
  4. I. Nagata and K. Katoh, “Effective UNIQUAC equation in phase equilibrium calculation,” Fluid Phase Equilibria, vol. 5, no. 3-4, pp. 225–244, 1981. View at Google Scholar · View at Scopus
  5. I. Nagata, “Prediction of Ternary phase equilibria from binary data,” Thermochimica Acta, vol. 56, no. 1, pp. 43–57, 1982. View at Google Scholar · View at Scopus
  6. A. Klamt and F. Eckert, “COSMO-RS: a novel and efficient method for the a priori prediction of thermophysical data of liquids,” Fluid Phase Equilibria, vol. 172, no. 1, pp. 43–72, 2000. View at Publisher · View at Google Scholar · View at Scopus
  7. F. Eckert and A. Klamt, “Fast solvent screening via quantum chemistry: COSMO-RS approach,” AIChE Journal, vol. 48, no. 2, pp. 369–385, 2002. View at Publisher · View at Google Scholar · View at Scopus
  8. Y. Shimoyama, Y. Iwai, S. Takada, Y. Arai, T. Tsuji, and T. Hiaki, “Prediction of phase equilibria for mixtures containing water, hydrocarbons and alcohols at high temperatures and pressures by cubic equation of state with GE type mixing rule based on COSMO-RS,” Fluid Phase Equilibria, vol. 243, no. 1-2, pp. 183–192, 2006. View at Publisher · View at Google Scholar · View at Scopus
  9. T. Banerjee, R. K. Sahoo, S. S. Rath, R. Kumar, and A. Khanna, “Multicomponent liquid-liquid equilibria prediction for aromatic extraction systems using COSMO-RS,” Industrial & Engineering Chemistry Research, vol. 46, no. 4, pp. 1292–1304, 2007. View at Publisher · View at Google Scholar · View at Scopus
  10. M. G. Freire, S. P. M. Ventura, L. M. N. B. F. Santos, I. M. Marrucho, and J. A. P. Coutinho, “Evaluation of COSMO-RS for the prediction of LLE and VLE of water and ionic liquids binary systems,” Fluid Phase Equilibria, vol. 268, no. 1-2, pp. 74–84, 2008. View at Publisher · View at Google Scholar · View at Scopus
  11. A. W. Islam, A. Javvadi, and V. N. Kabadi, “Universal liquid mixture models for Vapor-Liquid and Liquid-Liquid equilibria in the Hexane-Butanol-Water system,” Industrial & Engineering Chemistry Research, vol. 50, no. 2, pp. 1034–1045, 2011. View at Publisher · View at Google Scholar · View at Scopus
  12. Y. Iwai and Y. Yamamoto, “Concentration dependent surface area parameter model for calculation of activity coefficients,” Fluid Phase Equilibria, vol. 337, pp. 165–173, 2013. View at Publisher · View at Google Scholar
  13. A. Mitsos, G. M. Bollas, and P. I. Barton, “Bilevel optimization formulation for parameter estimation in liquid-liquid phase equilibrium problems,” Chemical Engineering Science, vol. 64, no. 3, pp. 548–559, 2009. View at Publisher · View at Google Scholar · View at Scopus
  14. D. S. Abrams and J. M. Prausnitz, “Statistical thermodynamics of liquid mixtures: a new expression for the excess gibbs energy of partly or completely miscible systems,” AIChE Journal, vol. 21, no. 1, pp. 116–128, 1975. View at Google Scholar · View at Scopus
  15. A. Fredenslund, R. L. Jones, and J. M. Prausnitz, “Group-contribution estimation of activity coefficients in non ideal liquid mixtures,” AIChE Journal, vol. 21, no. 6, pp. 1086–1099, 1975. View at Google Scholar · View at Scopus
  16. J. D. Seader and E. J. Henley, Separation Process Principles, Wiley, New York, NY, USA, 1960.
  17. A. Belabbaci, R. M. Villamanan, L. Negadi, C. M. Martin, A. A. Kaci, and M. A. Villamanan, “Vapor-liquid equilibria of binary mixtures containing 1-Butanol and hydrocarbons at 313.15K,” Journal of Chemical and Engineering Data, vol. 57, no. 1, pp. 114–119, 2012. View at Publisher · View at Google Scholar · View at Scopus
  18. D. G. Shaw, A. Maczynski, M. Goral et al., “IUPAC-NIST solubility data series. 81. Hydrocarbons with water and seawater—revised and updated—part 10: C11 and C12 hydrocarbons with water,” Journal of Physical and Chemical Reference Data, vol. 35, no. 1, p. 153, 2006. View at Publisher · View at Google Scholar · View at Scopus
  19. F. Franks, “Solute—water interactions and the solubility behaviour of long-chain paraffin hydrocarbons,” Nature, vol. 210, pp. 87–88, 1966. View at Publisher · View at Google Scholar · View at Scopus
  20. C. Sutton and J. A. Calder, “Solubility of higher-molecular-weight normal-paraffins in distilled water and sea water,” Environmental Science and Technology, vol. 8, no. 7, pp. 654–657, 1974. View at Google Scholar · View at Scopus
  21. P. Schatzberg, “Solubilities of water in several normal alkanes from C7 to C161,” The Journal of Physical Chemistry, vol. 67, no. 4, pp. 776–779, 1963. View at Google Scholar · View at Scopus
  22. J. A. V. Butler, D. W. Thomson, and W. H. Maclennan, “The free energy of the normal aliphatic alcohols in aqueous solution—part I: the partial vapour pressures of aqueous solutions of methyl, n-propyl, and n-butyl alcohols—part II: the solubilities of some normal aliphatic alcohols in water—part III: the theory of binary solutions, and its application to aqueous-alcoholic solutions,” Journal of the Chemical Society, pp. 674–686, 1933. View at Publisher · View at Google Scholar · View at Scopus
  23. R. de Santis, L. Marrelli, and P. N. Muscetta, “Liquid-liquid equilibria in water-aliphatic alcohol systems in the presence of sodium chloride,” The Chemical Engineering Journal, vol. 11, no. 3, pp. 207–214, 1976. View at Google Scholar · View at Scopus
  24. V. Gomis-Yagues, F. Ruiz-Bevia, M. Ramos-Nofuentesand, and M. J. Fernandez-Torres, “The influence of the temperature on the liquid-liquid equilibrium of the ternary system 1-butanol—1-propanol—water,” Fluid Phase Equilibria, vol. 149, no. 1-2, pp. 139–145, 1998. View at Publisher · View at Google Scholar · View at Scopus
  25. R. S. Hansen, Y. Fu, and F. E. Bartell, “Multimolecular adsorption from binary liquid solutions,” The Journal of Physical Chemistry, vol. 53, no. 6, pp. 769–785, 1949. View at Google Scholar · View at Scopus
  26. A. E. Hill and W. M. Malisoff, “The mutual solubility of liquids. III. The mutual solubility of phenol and water. IV. The mutual solubility of normal butyl alcohol and water,” Journal of the American Chemical Society, vol. 48, no. 4, pp. 918–927, 1926. View at Google Scholar · View at Scopus
  27. K. Kinoshita, H. Ishikawa, and K. Shinoda, “Solubility of alcohols in water determined by the surface tension measurements,” Bulletin of the Chemical Society of Japan, vol. 31, pp. 1081–1082, 1958. View at Publisher · View at Google Scholar
  28. B. Marongiu, I. Ferino, R. Monaci, V. Solinas, and S. Torrazza, “Thermodynamic properties of aqueous non-electrolyte mixtures. Alkanols+water systems,” Journal of Molecular Liquids, vol. 28, no. 4, pp. 229–247, 1984. View at Publisher · View at Google Scholar · View at Scopus
  29. M. I. Perl, A. Kisfaludi, and P. M. Szakacs, “Composition of ternary systems comprising water, n-butyl or isobutyl alcohol, and one of the four mineral acids HClO4, HNO3, HCl or H2SO4,” Journal of Chemical & Engineering Data, vol. 29, no. 1, pp. 66–69, 1984. View at Google Scholar · View at Scopus
  30. F. Ruiz, M. I. Galan, and N. Boluda, “Quaternary liquid-liquid equilibrium: water-phosphoric acid-1-butanol-2-butanone at 25°C,” Fluid Phase Equilibria, vol. 146, no. 1-2, pp. 175–185, 1998. View at Publisher · View at Google Scholar · View at Scopus
  31. A. C. G. Marigliano, M. B. G. de Doz, and H. N. Solimo, “Influence of temperature on the liquid-liquid equilibria containing two pairs of partially miscible liquids: water+furfural+1-butanol ternary system,” Fluid Phase Equilibria, vol. 153, no. 2, pp. 279–292, 1998. View at Publisher · View at Google Scholar · View at Scopus
  32. L. Lintomen, R. T. P. Pinto, E. Batista, A. J. A. Meirelles, and M. R. W. Maciel, “Liquid−liquid equilibrium of the water + citric Acid + short chain alcohol + tricaprylin system at 298.15 K,” Journal of Chemical and Engineering Data, vol. 46, no. 3, pp. 546–550, 2001. View at Publisher · View at Google Scholar · View at Scopus
  33. F. Eckert and A. Klamt, COSMOtherm, Version C2. 1, Release 01. 11, COSMOlogic, GmbH & Co. KG, Leverkusen, Germany, 2010.
  34. J. P. Novak, J. Matous, and J. Pick, Liquid-Liquid Equilibria, Elsevier, Amsterdam, The Netherlands, 1987.
  35. C. H. Su, S. Y. Lin, and L. J. Chen, “(Liquid + liquid) equilibria for the ternary system (water + dodecane + propylene glycol n-propyl ether),” Journal of Chemical Thermodynamics, vol. 47, pp. 358–361, 2012. View at Publisher · View at Google Scholar · View at Scopus
  36. A. M. Farhan and A. M. Awwad, “Relative permittivities, refractive indices, and densities of dihydrofuran-2(3H)-one + butan-1-ol and + butan-2-ol at T = (293.15, 298.15, 303.15, and 313.15) K,” Journal of Chemical and Engineering Data, vol. 55, no. 2, pp. 1035–1038, 2010. View at Publisher · View at Google Scholar · View at Scopus