An Extension of the Group Contribution Method for Estimating Thermodynamic and Transport Properties Part II. Polyatomic Gases (F2, Cl2, CS2, H2S, NO and N2O)

Seung-Kyo Oh; Ki-Hark Park

Korean Journal of Chemical Engineering, Vol.22, No.2, 268-275, March, 2005

Seung-Kyo Oh^†, and Ki-Hark Park¹

Department of Chemical and Biochemical Engineering, Kon-Yang University, San 26, Naedong, Nonsan, Chungnam 320-711, Korea
¹College of Natural Science, Seoul National University, San 56-1, Sillim-dong, Gwanak-gu, Soeul 151-742, Korea

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Earlier work on the group contribution method applied to the Kihara potential is extended to polyatomic gases for the calculation of second virial coefficients, viscosities and diffusivities of dilute gases with a single set of gas group parameters. Functional group parameters are evaluated from the simultaneous regression of second virial coefficient and viscosity data of pure gases. Parameters for gas groups (F2, Cl2, CS2, H2S, NO, and N2O) are found to provide good predictions of second virial cross coefficients, mixture viscosities and binary diffusion coefficients of gas-gas mixtures. Application of the model shows that second virial coefficient data can be represented with good results comparable to the values by means of the corresponding states model. The reliability of the present model in viscosity predictions is proved by comparison with the Lucas method. Predictions of binary diffusion coefficients are in excellent agreement with experimental data and compare well with values obtained by means of the Fuller method.

Keywords:Theory;Group Contribution;Kihara Potential;Second Virial Coefficient;Viscosity;Diffusivity

[References]

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Boardman LE, Wild NE, Proc. Roy. Soc.(London), A162, 511 (1937)
Bondi A, J. Phys. Chem., 68(3), 441 (1964)
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Campbell SW, Fluid Phase Equilib., 47, 47 (1989)
Chakraborti PK, Gray P, Trans. Faraday Soc., 61, 2422 (1965)
Chapman S, Cowling TG, The Mathematical Theory of Nonuni form Gases, Cambridge University Press, New York (1939)
Chueh PL, Prausnitz JM, AIChE J., 13(5), 1099 (1967)
Clifford AA, Gray P, Scott AC, J. Chem. Soc.-Perkin Trans. 1, 177, 997 (1981)
Derr EL, Deal CH, Inst. Chem. Eng. Symp. Ser., 32, 40 (1969)
Dymond JH, Alder BJ, J. Chem. Phys., 51(1), 309 (1969)
Dymond JH, Cholinski JA, Szafranski A, Wyrzykowska-Stankiewicz D, Fluid Phase Equilib., 27, 1 (1986)
Dymond JH, Smith EB, The Virial Coefficients of Pure Gases and Mixtures - A Critical Compilation, Clarendon Press, Oxford (1980)
Ellis CP, Raw CJG, J. Chem. Phys., 30, 574 (1959)
Eubank PT, Kerns WJ, AIChE J., 19(4), 711 (1973)
Fisher WJ, Phys. Rev. (Series I), 28, 73 (1909)
Fredenslund A, Jones RL, Prausnitz JM, AIChE J., 21(6), 1086 (1975)
Fuller EN, Schettler PD, Giddings JC, Ind. Eng. Chem., 58(5), 18 (1966)
Georgeton GK, Teja AS, Ind. Eng. Chem. Res., 27, 657 (1988)
Harris EJ, Hope GC, Gough GW, Smith EB, J. Chem. Soc.-Faraday Trans., 75, 892 (1979)
Hawksworth A, Nourse HHE, Raw CJG, J. Chem. Phys., 37(4), 918 (1962)
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Hudson GH, McCoubrey JC, Ubbelohde AR, Trans. Faraday Soc., 56, 1144 (1960)
Ivakin BA, Suetin PE, Soviet Phys.-Tech. Phys., 8, 748 (1964)
Jin G, Walsh JM, Donahue MD, Fluid Phase Equilib., 31, 123 (1986)
Johnston HL, McClosky KE, J. Phys. Chem., 44, 1038 (1940)
Kestin J, Ro ST, Ber. Bunsen-Ges. Physik. Chem., 86, 948 (1982)
Kestin J, Wakeham WA, Ber. Bunsen-Gas. Phys. Chem., 83, 573 (1979)
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Kihara T, Intermolecular Forces, Wiley, New York (1978)
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O'Connell JP, Prausnitz JM, Advances in Thermophysical Properties at Extreme Temperatures and Pressures, 3rd Symposium of Thermophysical Properties, ASME, New York (1965)
Oh SK, A Group Interaction Model for Second Virial Coefficients of Pure Gases and Mixtures, M.S. Thesis, University of S. Florida, Tampa (1989)
Oh SK, Campbell SW, Fluid Phase Equilib., 129(1-2), 69 (1997)
Oh SK, Sim CH, Korean J. Chem. Eng., 19(5), 843 (2002)
Raw CJG, Ellis CP, J. Chem. Phys., 28, 1198 (1958)
Reid RC, Prausnitz JM, Sherwood TK, The Properties of Gases and Lliquids, 4th Ed., McGraw-Hill, New York (1987)
Schuil AE, Phil. Mag., 28, 679 (1939)
Scott DS, Cox KE, Can. J. Chem. Eng., 38, 201 (1960)
Stephan K, Lucas K, Viscosity of Dense Fluids, Plenum Press, New York (1979)
Takahashi M, Shibasakikitakawa N, Yokoyama C, Takahashi S, J. Chem. Eng. Data, 41(6), 1495 (1996)
Tee LS, Gotoh S, Stewart WE, Ind. Eng. Chem. Fundam., 5, 363 (1966)
Titani T, Bull. Chem. Soc. Jpn., 8, 255 (1933)
Trautz M, Kurz F, Ann. Phys., 9, 981 (1931)
Trantz M, Muller W, Ann. Phys., 414, 333 (1935)
Trautz M, Ruf F, Ann. Phys., 20(5), 127 (1934)
Trautz M, Sorg K, Ann. Phys., 10, 81 (1931)
Tsonopoulos C, AIChE J., 20(2), 263 (1974)
Tsonopoulos C, Dymond JH, Fluid Phase Equilib., 133(1-2), 11 (1997)
Wall FT, Kidder GA, J. Phys. Chem., 50(3), 235 (1946)
Tsonopoulos C, Dymond JM, Szafranski AM, Pure Appl. Chem., 61(6), 1387 (1989)
Vogel H, Ann. Phys., 43, 1235 (1914)
Wormald CJ, Wurzberger B, J. Chem. Thermodyn., 34(8), 1279 (2002)

[Referenced By]

[1] Amdur I, Irvine JW, Mason EA, Ross J, J. Chem. Phys., 20(3), 436 (1952)

[2] Boardman LE, Wild NE, Proc. Roy. Soc.(London), A162, 511 (1937)

[3] Bondi A, J. Phys. Chem., 68(3), 441 (1964)

[4] Boushehri A, Bzowski J, Kestin J, Mason EA, J. Phys. Chem. Ref Data, 16, 445 (1987)

[5] Campbell SW, Fluid Phase Equilib., 47, 47 (1989)

[6] Chakraborti PK, Gray P, Trans. Faraday Soc., 61, 2422 (1965)

[7] Chapman S, Cowling TG, The Mathematical Theory of Nonuni form Gases, Cambridge University Press, New York (1939)

[8] Chueh PL, Prausnitz JM, AIChE J., 13(5), 1099 (1967)

[9] Clifford AA, Gray P, Scott AC, J. Chem. Soc.-Perkin Trans. 1, 177, 997 (1981)

[10] Derr EL, Deal CH, Inst. Chem. Eng. Symp. Ser., 32, 40 (1969)

[11] Dymond JH, Alder BJ, J. Chem. Phys., 51(1), 309 (1969)

[12] Dymond JH, Cholinski JA, Szafranski A, Wyrzykowska-Stankiewicz D, Fluid Phase Equilib., 27, 1 (1986)

[13] Dymond JH, Smith EB, The Virial Coefficients of Pure Gases and Mixtures - A Critical Compilation, Clarendon Press, Oxford (1980)

[14] Ellis CP, Raw CJG, J. Chem. Phys., 30, 574 (1959)

[15] Eubank PT, Kerns WJ, AIChE J., 19(4), 711 (1973)

[16] Fisher WJ, Phys. Rev. (Series I), 28, 73 (1909)

[17] Fredenslund A, Jones RL, Prausnitz JM, AIChE J., 21(6), 1086 (1975)

[18] Fuller EN, Schettler PD, Giddings JC, Ind. Eng. Chem., 58(5), 18 (1966)

[19] Georgeton GK, Teja AS, Ind. Eng. Chem. Res., 27, 657 (1988)

[20] Harris EJ, Hope GC, Gough GW, Smith EB, J. Chem. Soc.-Faraday Trans., 75, 892 (1979)

[21] Hawksworth A, Nourse HHE, Raw CJG, J. Chem. Phys., 37(4), 918 (1962)

[22] Howard AJ, Ind. Eng. Chem., 22, 1091 (1930)

[23] Hudson GH, McCoubrey JC, Ubbelohde AR, Trans. Faraday Soc., 56, 1144 (1960)

[24] Ivakin BA, Suetin PE, Soviet Phys.-Tech. Phys., 8, 748 (1964)

[25] Jin G, Walsh JM, Donahue MD, Fluid Phase Equilib., 31, 123 (1986)

[26] Johnston HL, McClosky KE, J. Phys. Chem., 44, 1038 (1940)

[27] Kestin J, Ro ST, Ber. Bunsen-Ges. Physik. Chem., 86, 948 (1982)

[28] Kestin J, Wakeham WA, Ber. Bunsen-Gas. Phys. Chem., 83, 573 (1979)

[29] Khoury F, Robinson DB, J. Chem. Phys., 55(2), 834 (1971)

[30] Kihara T, Intermolecular Forces, Wiley, New York (1978)

[31] Klemec A, Remi W, Mon. Chem., 44, 307 (1923)

[32] Lide DR, Handbook of Chemistry and Physics, 76th Ed., CRC Press (1995)

[33] Lucas K, Phase Equilibria and Fluid Properties in the Chemical Industry, Dechema, Frankfurt (1980)

[34] O'Connell JP, Prausnitz JM, Advances in Thermophysical Properties at Extreme Temperatures and Pressures, 3rd Symposium of Thermophysical Properties, ASME, New York (1965)

[35] Oh SK, A Group Interaction Model for Second Virial Coefficients of Pure Gases and Mixtures, M.S. Thesis, University of S. Florida, Tampa (1989)

[36] Oh SK, Campbell SW, Fluid Phase Equilib., 129(1-2), 69 (1997)

[37] Oh SK, Sim CH, Korean J. Chem. Eng., 19(5), 843 (2002)

[38] Raw CJG, Ellis CP, J. Chem. Phys., 28, 1198 (1958)

[39] Reid RC, Prausnitz JM, Sherwood TK, The Properties of Gases and Lliquids, 4th Ed., McGraw-Hill, New York (1987)

[40] Schuil AE, Phil. Mag., 28, 679 (1939)

[41] Scott DS, Cox KE, Can. J. Chem. Eng., 38, 201 (1960)

[42] Stephan K, Lucas K, Viscosity of Dense Fluids, Plenum Press, New York (1979)

[43] Takahashi M, Shibasakikitakawa N, Yokoyama C, Takahashi S, J. Chem. Eng. Data, 41(6), 1495 (1996)

[44] Tee LS, Gotoh S, Stewart WE, Ind. Eng. Chem. Fundam., 5, 363 (1966)

[45] Titani T, Bull. Chem. Soc. Jpn., 8, 255 (1933)

[46] Trautz M, Kurz F, Ann. Phys., 9, 981 (1931)

[47] Trantz M, Muller W, Ann. Phys., 414, 333 (1935)

[48] Trautz M, Ruf F, Ann. Phys., 20(5), 127 (1934)

[49] Trautz M, Sorg K, Ann. Phys., 10, 81 (1931)

[50] Tsonopoulos C, AIChE J., 20(2), 263 (1974)

[51] Tsonopoulos C, Dymond JH, Fluid Phase Equilib., 133(1-2), 11 (1997)

[52] Wall FT, Kidder GA, J. Phys. Chem., 50(3), 235 (1946)

[53] Tsonopoulos C, Dymond JM, Szafranski AM, Pure Appl. Chem., 61(6), 1387 (1989)

[54] Vogel H, Ann. Phys., 43, 1235 (1914)

[55] Wormald CJ, Wurzberger B, J. Chem. Thermodyn., 34(8), 1279 (2002)