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Issue
Korean Journal of Chemical Engineering,
Vol.34, No.7, 2011-2018, 2017
Isobaric vapor-liquid equilibrium of 2-propanone+2-butanol system at 101.325 kPa: Experimental and molecular dynamics simulation
Hardjono, Mustain A, Suharti PH, Hartanto D, Khoiroh I
Isobaric vapor-liquid equilibrium (VLE) data for binary mixtures of 2-propanone+2-butanol have been measured at 101.325 kPa. The measurements were in a modified recirculating type of Othmer equilibrium still. All the data passed the thermodynamics consistency test and no azeotropic behavior was exhibited. The experimental VLE data were correlated with the Wilson, non-random two-liquid (NRTL) and universal quasi-chemical (UNIQUAC) activity coefficient models. The correlation results showed that the experimental data were well correlated with those models. The experimental data also showed slight deviations from the predicted results using UNIFAC and modified UNIFAC (Dortmund) models. To gain more insight into the nature of interactions between 2-propanone molecule and alcohol, we analyzed the hydrogen-bonds, the electrostatic (Coulomb) interactions, and the van der Waals (Lennard- Jones) interaction energies extracted from MD simulations. In addition, the structural property of liquid phase was characterized through radial distribution function (RDF) to establish favorable interactions between 2-propanone and 2-butanol in the mixture.
Keywords: Vapor-liquid Equilibrium; Molecular Dynamic; Ebulliometer; 2-Propanone; 2-Butanol
[References]
  1. Klinpratoom B, Ontanee A, Ruangviriyachai C, Korean J. Chem. Eng., 32(3), 413, 2015
  2. Khan S, Ul-Islam M, Khattak WA, Ullah MW, Yu B, Park JK, Korean J. Chem. Eng., 32(4), 694, 2015
  3. Han M, Kim Y, Cho WS, Cho GW, Chung BW, Korean J. Chem. Eng., 33(1), 223, 2016
  4. Chandel AK, Kapoor RK, Singh A, Kuhad RC, Bioresour. Technol., 98(10), 1947, 2007
  5. Karimi K, Emtiazi G, Taherzadeh MJ, Process Biochem., 41(3), 653, 2006
  6. Martin C, Galbe M, Wahlbom CF, Hahn-Hagerdal B, Jonsson LJ, Enzyme Microb. Technol., 31(3), 274, 2002
  7. Han M, Kim Y, Kim Y, Chung B, Choi GW, Korean J. Chem. Eng., 28(1), 119, 2011
  8. Dias TPVB, Fonseca LAAP, Ruiz MC, Batista FRM, Batista EAC, Meirelles AJA, J. Chem. Eng. Data, 59(3), 659, 2014
  9. Wibawa G, Mustain A, Akbarina MF, Ruslim RM, J. Chem. Eng. Data, 60(3), 955, 2015
  10. Wiguno A, Mustain A, Irwansyah WFE, Wibawa G, Indones. J. Chem., 16, 111, 2016
  11. Jeong WJ, Cho HK, Lim JS, Korean J. Chem. Eng., 33(10), 2961, 2016
  12. Mustain A, Hartanto D, Altway S, ARPN J. Eng. Appl. Sci., 11, 3465, 2016
  13. Mustain A, Takwanto A, Hartanto D, Jurnal Bahan Alam Terbarukan, 5, 37, 2016
  14. Herington EFG, J. Inst. Pet., 37, 457, 1951
  15. Wilson GM, J. Am. Chem. Soc., 86, 127, 1964
  16. Renon H, Prausnitz JM, AIChE J., 14, 135, 1986
  17. Abrams DS, Prausnitz JM, AIChE J., 21, 116, 1975
  18. Fredenslund A, Jones RL, Prausnitz JM, AIChE J., 21, 1086, 1975
  19. Weidlich U, Gmehling J, Ind. Eng. Chem. Res., 26, 1372, 1987
  20. Hartanto D, Gupta BS, Taha M, Lee MJ, J. Chem. Thermodyn., 98, 159, 2016
  21. Jorgensen WL, Maxwell DS, Tiradorives J, J. Am. Chem. Soc., 118(45), 11225, 1996
  22. van der Spoel D, van Maaren PJ, Caleman C, Bioinformatics, 28, 752, 2012
  23. Frisch MJ, Trucks GW, Schlegel HB, Gill PMW, Johnson BG, Robb MA, Cheeseman JR, Keith TA, Petersson GA, Montgomery JA, Raghavachari K, Al-Laham MA, Zakrzewski VG, Ortiz JV, Foresman JB, Peng CY, Ayala PA, Wong MW, Andres JL, Replogle ES, Gomperts R, Martin RL, Fox DJ, Binkley JS, Defrees DJ, Baker J, Stewart JP, Head-Gordon M, Gonzalez C, Pople JA, Gaussian 94, Revision A.1, Gaussian, Inc., Pittsburgh, PA (1995).
  24. Becke AD, J. Chem. Phys., 98, 5648, 1993
  25. Lindahl E, Hess B, van der Spoel D, Molecular Modeling Annual, 7, 306, 2001
  26. Darden T, York D, Pedersen L, J. Chem. Phys., 98, 10089, 1993
  27. Nose S, Mol. Phys., 52, 255, 1984
  28. Parrinello M, Rahman A, J. Appl. Phys., 52, 7182, 1981
  29. Hess B, J. Chem. Theory Comput., 4, 116, 2008
  30. Anderson TF, Abrams DS, Grens EA, AIChE J., 24, 20, 1978
  31. Khan I, Batista MLS, Carvalho PJ, Santos LMNBF, Gomes JRB, Coutinhot JAP, J. Phys. Chem. B, 119(32), 10287, 2015
  32. Wisniak J, Tamir A, J. Chem. Eng. Data, 20, 388, 1975
  33. Miller KJ, Huang HS, J. Chem. Eng. Data, 17, 77, 1972
  34. Gultekin N, J. Chem. Eng. Data, 34, 168, 1989
  35. Ku HC, Tu CH, Fluid Phase Equilib., 231(1), 99, 2005
  36. Bondi A, Physical Properties of Molecular Crystals, Liquids and Glasses, Wiley, New York (1968).
  37. Hansen HK, Rasmussen P, Fredenslund A, Schiller M, Gmehling J, Ind. Eng. Chem. Res., 30, 2352, 1991
  38. Gmehling J, Li J, Schiller M, Ind. Eng. Chem. Res., 32, 178, 1993
  39. Orge B, Iglesias M, Marino G, Tojo J, J. Chem. Thermodyn., 31(4), 497, 1999
  40. Patil KR, Pathak G, Pradhan SD, Thermochim. Acta, 177, 143, 1991
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