Reaction Kinetics Modeling of Combustion or Pyrolysis on Chlorinated Hydrocarbons

Yo-Ping Wu; Yang-Soo Won

Journal of Industrial and Engineering Chemistry, Vol.9, No.6, 775-786, November, 2003

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Reaction Kinetics Modeling of Combustion or Pyrolysis on Chlorinated Hydrocarbons

Yo-Ping Wu, and Yang-Soo Won^{1, †}

Department of Chemical and Materials Engineering, National Ilan University, Ilan 26041, Taiwan
¹Department of Environmental Engineering, Yeungnam University, Gyeongsan 712-749, Taiwan

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In order to utilize incineration more effectively, and to better assess the applicability and limitation of the incineration process, the chemical kinetic steps involved in chlorinated hydrocarbon combustion must be understood in detail. We demonstrated the several techniques used on the formalism of the reaction mechanism and discussed the methodology on the oxidative/pyrolytic reaction pathway of chlorinated hydrocarbons. Also, we analyzed the elementary reaction rate constants, which are pressure dependent that are reported in the literature from measurements at other pressures, as well as our estimated rate constants for applying of modeling. A detailed reaction mechanism containing 59 species and 202 elementary reactions for the thermal decomposition of CH₂CCl₂ reaction system in excess hydrogen atmosphere was assembled. The model was used to compare calculated concentrations with experimental values and agreement was satisfactory for major species.

Keywords:reaction kinetics modeling;combustion;pyrolysis;chlorinated hydrocarbons

[References]

Graham JL, Hall DL, Dellinger B, Environ. Sci. Technol., 20, 703 (1986)
Louw R, Dijks JHM, Mulder P, Chem. Ind. (1983)
Hutzinger O, Blumich MJ, Berg MD, Chemosphere, 14, 581 (1985)
Jay K, Stieglitz L, Chemosphere, 22, 987 (1991)
Bozzelli JW, Wu YP, Ritter ER, Chemosphere, 23, 1221 (1991)
Dickson LC, Lenoir D, Environ. Sci. Technol., 26, 1822 (1992)
Special Report: EPA Dioxin Risk Assessment, 24A (1995)
Chang WD, Karra SB, Senkan SM, Combust. Flame, 49, 107 (1986)
Karra SB, Gutman D, Senkan SM, Combust. Sci. Technol., 60, 45 (1988)
Rubey WA, Dellinger B, Hall DL, Chemosphere, 14, 1483 (1985)
Miller GP, Cundy VA, Bozzelli JW, Combust. Sci. Technol., 98, 123 (1994)
Won YS, Bozzelli JW, Combust. Sci. Technol., 85, 345 (1992)
Ho WP, Barat RB, Bozzelli JW, Combust. Flame, 88, 265 (1992)
Ho WP, Yu QR, Bozzelli JW, Combust. Sci. Technol., 85, 23 (1992)
Granada A, Karra SB, Senkan SM, Ind. Eng. Chem. Res., 26, 1901 (1987)
Karra SB, Senkan SM, Combust. Sci. Technol., 54, 333 (1987)
Chang WD, Senkan SM, The Central/Western States Section Meeting of the Combustion Institute, San Antonio, TX (1985)
Chang WD, Senkan SM, Combust. Sci. Technol., 63, 442 (1988)
Lee KY, Yang MH, Puri IK, Combust. Flame, 92, 419 (1993)
Lee KY, Puri IK, Combust. Flame, 92, 440 (1993)
Senser DW, Ph.D. Dissertation, Louisiana State University (1985)
Thomson MJ, Wu YP, Bozzelli JW, Combust. Flame, 98, 155 (1994)
Kee RJ, Miller JA, CHEMKIN-II, A Fortran Chemical Kinetics Package for the Analysis of Gas-Phase Chemical Kinetics, Sandia National Laboratories, Livermore, CA (1990)
Chen JY, PFR: Plug Flow Reactor, UC Berkeley, CA (1992)
Dean AM, J. Phys. Chem., 89, 4600 (1985)
Dean AM, Bozzelli JW, Ritter ER, Combust. Sci. Technol., 80, 63 (1991)
Allara DL, Shaw R, J. Phys. Chem. Ref. Data, 9, 523 (1980)
Ritter ER, Bozzelli JW, Int. J. Chem. Kinet., 23, 767 (1991)
Benson SW, Thermochemical Kinetics, 2nd ed., Wiley, NY (1976)
Ho WP, Bozzelli JW, AIChE Annual Meeting, 85f (1991)
Ritter ER, Bozzelli JW, The Eastern States Section Meeting of the Combustion Institute, Princeton University, NJ, 459 (1991)
Lay TH, Ph.D. Dissertation, NJIT, NJ (1995)
Ritter ER, Ph.D. Dissertation, NJIT, NJ (1989)
Ritter ER, J. Chem. Inf. Computat. Sci., 31, 400 (1991)
Zhong X, Bozzelli JW, J. Phys. Chem., 101, 3537 (1998)
Chang AY, Bozzelli JW, Dean AM, In Process of Submittal to J. Phys. Chem.
Bozzelli JW, Chang AY, Dean AM, Int. J. Chem. Kinet., 29, 161 (1997)
Gilbert RG, Smith SC, Theory of Unimolecular and Recombination Reactions, Oxford Press, NY (1990)
Gilbert RG, Smith SC, Jordan MJT, UNIMOL Program Suite (Calculation of Fall-off Curve for Unimolecular and Recombination Reactions), Available from the Authors: Sidney University, Australia: gilbert [email protected] (1993)
Khoshtariya DE, Dolidze TD, Krulic D, Fatouros N, Devilliers D, J. Phys. Chem. B, 102(40), 7800 (1998)
Chiang HM, Ph.D. Dissertation, NJIT, NJ (1995)
Russell JJ, Seetula JA, Senkan SM, J. Phys. Chem., 93, 1934 (1989)
Gardiner WC, Gas-Phase Combustion Chemistry, Springer-Verlag, NY (1999)
NIST, Kinetics Standard Reference Database, 17 (1992)
JANAF, Thermochemical Table, 3rd edn., NSRDS-NBS 37 (1986)
Stull DR, Westrum EF, Sinke GC, The Chemical Thermodynamics of Organic Compounds, Robert E. Krieger Publishing Co., FL (1987)
Smith GP, Golden DM, Frenklach M, http://www.me.berkeley.edu/gri_mech/
Pedley JB, Naylor RD, Kirby SP, Thermochemical Data of Organic Compounds, 2nd Edn., Chapman and Hall, London (1986)
Lutz AE, Kee RJ, Miller JA, SENKIN: A Fortran Program for Predicting Homogeneous Gas Phase Chemical Kinetics with Sensitivity Analysis, Sandia National Laboratories Report SAND 87-8248 (1987)
Wu YP, Won YS, Combust. Flame, 122(3), 312 (2000)
Wu YP, Won YS, J. Hazard. Mater., 105, 63 (2003)

[Referenced By]

[Related Articles]

[1] Graham JL, Hall DL, Dellinger B, Environ. Sci. Technol., 20, 703 (1986)

[2] Louw R, Dijks JHM, Mulder P, Chem. Ind. (1983)

[3] Hutzinger O, Blumich MJ, Berg MD, Chemosphere, 14, 581 (1985)

[4] Jay K, Stieglitz L, Chemosphere, 22, 987 (1991)

[5] Bozzelli JW, Wu YP, Ritter ER, Chemosphere, 23, 1221 (1991)

[6] Dickson LC, Lenoir D, Environ. Sci. Technol., 26, 1822 (1992)

[7] Special Report: EPA Dioxin Risk Assessment, 24A (1995)

[8] Chang WD, Karra SB, Senkan SM, Combust. Flame, 49, 107 (1986)

[9] Karra SB, Gutman D, Senkan SM, Combust. Sci. Technol., 60, 45 (1988)

[10] Rubey WA, Dellinger B, Hall DL, Chemosphere, 14, 1483 (1985)

[11] Miller GP, Cundy VA, Bozzelli JW, Combust. Sci. Technol., 98, 123 (1994)

[12] Won YS, Bozzelli JW, Combust. Sci. Technol., 85, 345 (1992)

[13] Ho WP, Barat RB, Bozzelli JW, Combust. Flame, 88, 265 (1992)

[14] Ho WP, Yu QR, Bozzelli JW, Combust. Sci. Technol., 85, 23 (1992)

[15] Granada A, Karra SB, Senkan SM, Ind. Eng. Chem. Res., 26, 1901 (1987)

[16] Karra SB, Senkan SM, Combust. Sci. Technol., 54, 333 (1987)

[17] Chang WD, Senkan SM, The Central/Western States Section Meeting of the Combustion Institute, San Antonio, TX (1985)

[18] Chang WD, Senkan SM, Combust. Sci. Technol., 63, 442 (1988)

[19] Lee KY, Yang MH, Puri IK, Combust. Flame, 92, 419 (1993)

[20] Lee KY, Puri IK, Combust. Flame, 92, 440 (1993)

[21] Senser DW, Ph.D. Dissertation, Louisiana State University (1985)

[22] Thomson MJ, Wu YP, Bozzelli JW, Combust. Flame, 98, 155 (1994)

[23] Kee RJ, Miller JA, CHEMKIN-II, A Fortran Chemical Kinetics Package for the Analysis of Gas-Phase Chemical Kinetics, Sandia National Laboratories, Livermore, CA (1990)

[24] Chen JY, PFR: Plug Flow Reactor, UC Berkeley, CA (1992)

[25] Dean AM, J. Phys. Chem., 89, 4600 (1985)

[26] Dean AM, Bozzelli JW, Ritter ER, Combust. Sci. Technol., 80, 63 (1991)

[27] Allara DL, Shaw R, J. Phys. Chem. Ref. Data, 9, 523 (1980)

[28] Ritter ER, Bozzelli JW, Int. J. Chem. Kinet., 23, 767 (1991)

[29] Benson SW, Thermochemical Kinetics, 2nd ed., Wiley, NY (1976)

[30] Ho WP, Bozzelli JW, AIChE Annual Meeting, 85f (1991)

[31] Ritter ER, Bozzelli JW, The Eastern States Section Meeting of the Combustion Institute, Princeton University, NJ, 459 (1991)

[32] Lay TH, Ph.D. Dissertation, NJIT, NJ (1995)

[33] Ritter ER, Ph.D. Dissertation, NJIT, NJ (1989)

[34] Ritter ER, J. Chem. Inf. Computat. Sci., 31, 400 (1991)

[35] Zhong X, Bozzelli JW, J. Phys. Chem., 101, 3537 (1998)

[36] Chang AY, Bozzelli JW, Dean AM, In Process of Submittal to J. Phys. Chem.

[37] Bozzelli JW, Chang AY, Dean AM, Int. J. Chem. Kinet., 29, 161 (1997)

[38] Gilbert RG, Smith SC, Theory of Unimolecular and Recombination Reactions, Oxford Press, NY (1990)

[39] Gilbert RG, Smith SC, Jordan MJT, UNIMOL Program Suite (Calculation of Fall-off Curve for Unimolecular and Recombination Reactions), Available from the Authors: Sidney University, Australia: gilbert [email protected] (1993)

[40] Khoshtariya DE, Dolidze TD, Krulic D, Fatouros N, Devilliers D, J. Phys. Chem. B, 102(40), 7800 (1998)

[41] Chiang HM, Ph.D. Dissertation, NJIT, NJ (1995)

[42] Russell JJ, Seetula JA, Senkan SM, J. Phys. Chem., 93, 1934 (1989)

[43] Gardiner WC, Gas-Phase Combustion Chemistry, Springer-Verlag, NY (1999)

[44] NIST, Kinetics Standard Reference Database, 17 (1992)

[45] JANAF, Thermochemical Table, 3rd edn., NSRDS-NBS 37 (1986)

[46] Stull DR, Westrum EF, Sinke GC, The Chemical Thermodynamics of Organic Compounds, Robert E. Krieger Publishing Co., FL (1987)

[47] Smith GP, Golden DM, Frenklach M, http://www.me.berkeley.edu/gri_mech/

[48] Pedley JB, Naylor RD, Kirby SP, Thermochemical Data of Organic Compounds, 2nd Edn., Chapman and Hall, London (1986)

[49] Lutz AE, Kee RJ, Miller JA, SENKIN: A Fortran Program for Predicting Homogeneous Gas Phase Chemical Kinetics with Sensitivity Analysis, Sandia National Laboratories Report SAND 87-8248 (1987)

[50] Wu YP, Won YS, Combust. Flame, 122(3), 312 (2000)

[51] Wu YP, Won YS, J. Hazard. Mater., 105, 63 (2003)