Consideration of Long and Middle Range Interaction on the Calculation of Activities for Binary Polymer Solutions

Seung Seok Lee; Young Chan Bae; Yang Kook Sun; Jae Jun Kim

Macromolecular Research, Vol.16, No.4, 320-328, June, 2008

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Consideration of Long and Middle Range Interaction on the Calculation of Activities for Binary Polymer Solutions

Seung Seok Lee, Young Chan Bae^†, Yang Kook Sun , and Jae Jun Kim¹

Division of Chemical Engineering and Molecular Thermodynamics Laboratory, Hanyang University, Seoul 133-791, Korea
¹College of Architecture, Hanyang University, Seoul 133-791, Korea

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We established a thermodynamic framework of group contribution method based on modified double lattice (MDL) model. The proposed model included the long-range interaction contribution caused by the Coulomb electrostatic forces, the middle-range interaction contribution from the indirect effects of the charge interactions and the short-range interaction from modified double lattice model. The group contribution method explained the combinatorial energy contribution responsible for the revised Flory-Huggins entropy of mixing, the van der Waals energy contribution from dispersion, the polar force, and the specific energy contribution from hydrogen bonding. We showed the solvent activities of various polymer solution systems in comparison with theoretical predictions based on experimental data. The proposed model gave a very good agreement with the experimental data.

Keywords:modified double lattice model;group contribution method;charge interaction;long range interaction;middle range interaction

[References]

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Langmuir I, Third Colloid Symposium Monograph, The Chemical Catalog Company Inc., New York, 1925
Abrams DS, Prausnitz JM, AIChE J., 21, 116 (1975)
Fredenslund A, Gmehling J, Michelsen ML, Rasmussen P, Prausnitz JM, Ind. Eng. Chem. Process Des. Dev., 16, 450 (1977)
Oishi T, Prausnitz JM, Ind. Eng. Chem. Process Des. Dev., 17, 333 (1978)
Holten-Andersen J, Fredenslund A, Rasmussen P, Carvoli G, Fluid Phase Equilib., 29, 357 (1986)
Holten-Andersen J, Rasmussen P, Fredenslund A, Ind. Eng. Chem. Res., 26, 1382 (1987)
Chen F, Fredenslund A, Rasmussen P, Ind. Eng. Chem. Res., 29, 875 (1990)
Elbro HS, Fredenslund A, Rasmussen P, Macromolecules, 23, 4707 (1990)
Kontogeogis G, Fredenslund A, Tassios DP, Ind. Eng. Chem. Res., 32, 362 (1993)
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Freed KF, J. Phys. A. Math. Gen., 18, 871 (1985)
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Oh JS, Bae YC, Polymer, 39(5), 1149 (1998)
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Robinson RA, Stokes RH, Electrolyte Solutions, Butterworth (1965)
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Blum L, Mol. Phys., 30, 1529 (1975)
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Mock B, Evans B, Chen CC, AIChE J., 32, 1655 (1986)
Sander B, Fredenslund A, Rasmussen P, Chem. Eng. Sci., 41, 1171 (1986)
Macedo EA, Skovborg P, Rasmussen P, Chem. Eng. Sci., 45, 875 (1990)
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Patterson D, Macromolecules, 2, 672 (1969)

[Related Articles]

[1] Prausnitz JM, Lichtenthaler RN, Azevedo EG, Molecular Thermodynamics of Fluid Phase Equilibria, 3rd edn., Prentice Hall PTR, Upper Saddle River, New Jersey (1999)

[2] Langmuir I, Third Colloid Symposium Monograph, The Chemical Catalog Company Inc., New York, 1925

[3] Abrams DS, Prausnitz JM, AIChE J., 21, 116 (1975)

[4] Fredenslund A, Gmehling J, Michelsen ML, Rasmussen P, Prausnitz JM, Ind. Eng. Chem. Process Des. Dev., 16, 450 (1977)

[5] Oishi T, Prausnitz JM, Ind. Eng. Chem. Process Des. Dev., 17, 333 (1978)

[6] Holten-Andersen J, Fredenslund A, Rasmussen P, Carvoli G, Fluid Phase Equilib., 29, 357 (1986)

[7] Holten-Andersen J, Rasmussen P, Fredenslund A, Ind. Eng. Chem. Res., 26, 1382 (1987)

[8] Chen F, Fredenslund A, Rasmussen P, Ind. Eng. Chem. Res., 29, 875 (1990)

[9] Elbro HS, Fredenslund A, Rasmussen P, Macromolecules, 23, 4707 (1990)

[10] Kontogeogis G, Fredenslund A, Tassios DP, Ind. Eng. Chem. Res., 32, 362 (1993)

[11] Bogdanic G, Fredenslund A, Ind. Eng. Chem. Res., 33(5), 1331 (1994)

[12] Flory PJ, Disc. Faraday Soc., 49, 7 (1970)

[13] Huggins ML, J. Phys. Chem., 46, 151 (1942)

[14] Freed KF, J. Phys. A. Math. Gen., 18, 871 (1985)

[15] Bawendi MG, Freed KF, Mohanty U, J. Chem. Phys., 87, 5534 (1988)

[16] Hu Y, Lambert S, Soane DS, Prausnitz JM, Macromolecules, 24, 4356 (1991)

[17] Oh JS, Bae YC, Polymer, 39(5), 1149 (1998)

[18] Hu Y, Zhou H, Liu HL, Wu DT, Prausnitz JM, Fluid Phase Equilib., 134(1-2), 43 (1997)

[19] Debye P, Huckel, Z. Phys., 24, 185 (1923)

[20] Robinson RA, Stokes RH, Electrolyte Solutions, Butterworth (1965)

[21] Glueckauf E, Trans. Faraday Soc., 51, 1235 (1955)

[22] Stokes RH, Trans. Faraday Soc., 44, 295 (1948)

[23] Stokes RH, Robinson RA, J. Solution Chem., 2, 173 (1973)

[24] Blum L, Mol. Phys., 30, 1529 (1975)

[25] Baxter RJ, in Physical Chemistry, D. Henderson, Ed., Academic, New York, 1971, Vol. VIIIA

[26] Planche H, Renon HJ, Phys. Chem., 85, 3924 (1981)

[27] Pitzer KS, J. Phys. Chem., 77, 268 (1973)

[28] Pitzer KS, Mayorga G, J. Phys. Chem., 77, 2300 (1973)

[29] Mock B, Evans B, Chen CC, AIChE J., 32, 1655 (1986)

[30] Sander B, Fredenslund A, Rasmussen P, Chem. Eng. Sci., 41, 1171 (1986)

[31] Macedo EA, Skovborg P, Rasmussen P, Chem. Eng. Sci., 45, 875 (1990)

[32] Li JD, Polka HM, Gmehling J, Fluid Phase Equilib., 94, 89 (1994)

[33] Polka HM, Li JD, Gmehling J, Fluid Phase Equilib., 94, 115 (1994)

[34] Fowler RH, Guggenheim EA, Statistical Thermodynamics,, Cambridge University Press, Cambridge, 1949, Chap. 9

[35] Hinatsu JT, Mizuhata M, Takenaka H, J. Electrochem. Soc., 141(6), 1493 (1994)

[36] Panagiotopolous AZ, Quirke N, Stapleton M, Tildesley DJ, Molecular Physics, 63, 527 (1988)

[37] Barton AFM, CRC Handbook of Solubility Parameter and Other Cohesion Parameters, 2nd edn., CRC Press, Boca Raton Ann Arbor Boston (1991)

[38] Wen H, Elbro HS, Alessi P, Polymer Solution Data Collection, Part 1; Vapor-Liquid Equlibrium, Solvent Activity Coefficients at Infinite Dilution, DECHEMA, Frankfurt (1992)

[39] Patterson D, Macromolecules, 2, 672 (1969)