Mathematical modeling of emulsion copolymerization reactors. I. Model formulation and application to reactors operating with micellar nucleation

Journal of Macromolecular Science - Reviews in Macromolecular Chemistry and Physics

Volumn 38, Issue 2, 1998, Pages 207-325

  Saldívar, Enrique ^a   Dafniotis, Petros ^a   Ray, W Harmon ^a  

^a University of Wisconsin Madison   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COALESCENCE; COPOLYMERS; FREE RADICALS; MATHEMATICAL MODELS; MICELLES; MOLECULAR WEIGHT DISTRIBUTION; MOLECULES; NUCLEATION; PARTICLE SIZE ANALYSIS; REACTION KINETICS;

CHAIN BRANCHING REACTION; CHAIN TRANSFER; EMULSION COPOLYMERIZATION; MICELLAR NUCLEATION; POPULATION BALANCE EQUATION;

COPOLYMERIZATION;

EID: 0032075570     PISSN: 07366574     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (91)

1. D. M. Himmelblau and K. H. Bischoff, Process Analysis and Simulation, John Wiley and Sons, New York, 1968.
2. D. Ramkrishna, The Status of Population Balances, Rev. Chem. Eng., 3(1), 49-95 (1985).
3. K. W. Min and W. H. Ray, On the Mathematical Modelling of Emulsion Polymerization Reactors, J. Macromol. Sci.-Rev. Macromol. Chem., C11(2), 177-255 (1974).
4. A. Penlidis, J. F. MacGregor, and A. E. Hamielec, Dynamic Modeling of Emulsion Polymerization Reactors: A Review, AIChE J., 31(6), 881-889 (1985).
5. G. Lichti, R. G. Gilbert, and D. H. Napper, Theoretical Prediction of the Particle Size and Molecular Weight Distribution in Emulsion Polymerizations. In I. Piirma, Ed., Emulsion Polymerization, Academic Press, New York, 1982, pp. 93-144.
6. C. H. Lee and R. G. Mallinson, Molecular Weight Distribution in Continuous Stirred Tank Vinyl Acetate Emulsion Copolymerization, J. Appl. Polym. Sci., 37, 3315-3327 (1989).
7. G. Storti, G. Polotti, M. Cociani, and M. Morbidelli, Molecular Weight Distribution in Emulsion Polymerization. I. The Homopolymer Case, J. Polym. Sci., Polym. Chem. Ed., 30, 731-750 (1992).
8. E. Giannetti, G. Storti, and M. Morbidelli, Emulsion Polymerizations. I. A Novel Approach to the Evaluation of the Molecular Weight Distributions, J. Polym. Sci., Polym. Chem. Ed., 26, 1835-1865 (1988).
9. H. Tobita, Y. Takada, and M. Nomura, Simulation Model for the Molecular Weight Distribution in Emulsion Copolymerization, J. Polym. Sci., Polym. Chem., 33, 441-453 (1995).
10. H. Tobita, Y. Takada, and M. Nomura, Molecular Weight Distribution in Emulsion Copolymerization, Macromolecules, 27, 3804-3811 (1994).
11. J. D. Stevens and J. O. Funderburk, Design Models for Continuous Emulsion Polymerization and Preliminary Experimental Evaluation, Ind. Eng. Chem. Process Des. Develop., 11, 361-369 (1972). Emulsion Copolymer System. In R. M. Fitch, Ed., Polymer Colloids I, Plenum, New York, 1971, pp. 163-172.
12. J. D. Stevens and J. O. Funderburk, Design Models for Continuous Emulsion Polymerization and Preliminary Experimental Evaluation, Ind. Eng. Chem. Process Des. Develop., 11, 361-369 (1972). Emulsion Copolymer System. In R. M. Fitch, Ed., Polymer Colloids I, Plenum, New York, 1971, pp. 163-172.
13. T. A. Gevorkova, S. A. Zlatina, and K. M. Zhigareva, Mathematical Description of the Emulsion Copolymerization Process, Teoreticheskie Osnovy Khimicheskoi Tekhnologii, 4(4), 567-572 (1970).
14. T. A. Gevorkova, S. A. Zlatina, and K. M. Zhigareva, Nonlinear Models of Emulsion Polymerization and Copolymerization Processes, Teoreticheskie Osnovy Khimicheskoi Tekhnologii, 9(6), 926-929 (1972).
15. M. J. Ballard, D. H. Napper, and R. G. Gilbert, Theory of Emulsion Copolymerization Kinetics, J. Polym. Sci., Polym. Chem. Ed., 19, 939-954 (1981).
16. M. Nomura, M. Kubo, and K. Fujita, Kinetics of Emulsion Copolymerization. I. Theoretical Part, Mem. Fac. Eng. Fukui Univ., 29(2), 167-174 (1981).
17. M. Nomura, K. Yamamoto, I. Horie, and K. Fujita, Kinetics of Emulsion Copolymerization. II. Effect of Free Radical Desorption on the Rate of Emulsion Copolymerization of Styrene and Methyl Methacrylate, J. Appl. Polym. Sci., 27, 2483-2501 (1982).
18. M. Nomura, I. Horie, M. Kubo, and K. Fujita, Kinetics and Mechanism of Emulsion Copolymerization of Styrene and Methyl Methacrylate. In AIChE Spring National Meeting, Houston, 1983.
19. J. Guillot, A Thermodynamic Approach to Emulsion Copolymerization, Makromol. Chem., Rapid Commun., 1, 697-702 (1980).
20. J. Guillot, Kinetics and Thermodynamic Aspects of Emulsion Copolymeriza-tion Acrylonitrile-Styrene Copolymerization, Acta Polymerica, 32, 593-600 (1981).
21. J. Guillot, Modelling and Simulation of Emulsion Copolymerization of Monomers of Different Polarities-Relationship Polymerization Process-Microstructure-Properties, Makromol. Chem. Macromol. Symp., 35, 269-289 (1990).
22. J. Guillot, Modelling/Simulation of Elaboration and Properties of Emulsion Copolymers, Comp. Chem. Eng., 17(S), S189-S194 (1993).
23. J. Forcada and J. M. Asúa, Modelling the Microstructure of Emulsion Copolymers, J. Polym. Sci., Polym. Chem. Ed., 23, 1955-1962 (1985).
24. A. Urretabizkaia, G. Arzamendi, and J. M. Asúa, Modelling Semicontinuous Emulsion Terpolymerization, Chem. Eng. Sci., 47(9-11), 2579-2584 (1992).
25. L. F. J. Noel, J. M. A. M. Van Zon, I. A. Maxwell, and A. L. German, Prediction of Polymer Composition in Batch Emulsion Copolymerization, J. Polym. Sci. Part A: Polym. Chem., 32, 1009-1026 (1994).
26. D. J. Arriola, Modeling of Addition Polymerization Systems, Ph.D. thesis, University of Wisconsin, Madison, 1989.
27. G. Storti, S. Carrà, M. Morbidelli, and G. Vita, Kinetics of Multimonomer Emulsion Polymerization. The Pseudo-Homopolymerization Approach, J. Polym. Sci., Polym. Chem. Ed., 37, 2443-2467 (1989).
28. H. Tobita and A. E. Hamielec, Kinetics of Free-Radical Copolymerization: The Pseudo-Kinetic Rate Constant Method, Polymer, 32, 2641-2647 (1991).
29. C. C. Lin, H. C. Ku, and W. Y. Chiu, Simulation Model for the Emulsion Copolymerization of Acrylonitrile and Styrene in Azeotropic Composition, J. Appl. Polym. Sci., 26, 1327-1342 (1981).
30. M. Nomura and K. Fujita, On the Prediction of the Rate of Emulsion Copolymerization and Copolymer Composition, Makromol. Chem., Suppl., 10/ 11, 25-42 (1985).
31. S. Omi, K. Kushibiki, and M. Iso, The Computer Modeling of Multicomponent, Semibatch Emulsion Copolymerization, Polym. Eng. Sci., 27(6), 470-482 (1987).
32. E. Giannetti, G. Storti, and M. Morbidelli, Emulsion Polymerizations. II. Kinetics, Molecular Weight Distributions, and Polymer Microstructure of Emulsion Copolymers, J. Polym. Sci., Polym. Chem. Ed., 26, 2307-2343 (1988).
33. M. Cociani, P. Canu, G. Storti, S. Carrà, and M. Morbidelli, Molecular Weight Distribution in Emulsion Polymerization. In K. H. Reichter and W. Geiseler, Eds., Polymer Reaction Engineering, VCH, Berlin, 1989, pp. 199-206.
34. G. Storti, G. Polotti, P. Canu, and M. Morbidelli, Molecular Weight Distribution in Emulsion Polymerization. II. The Copolymer Case, J. Polym. Sci., Polym. Chem. Ed., 30, 751-777 (1992).
35. G. H. J. van Doremaele, A. M. van Herk, and A. L. German, Modelling of Emulsion Copolymer Microstructure, Polym. Int., 27(2), 95-108 (1992).
36. G. H. J. van Doremaele, F. H. J. M. Geerts, L. J. aan de Meulen, and A. L. German, Molar-Mass Chemical-Composition Distributions of Styrene-Methyl Acrylate Copolymers Prepared by Solution or Emulsion Polymerization, Polymer, 33(7), 1512-1518 (1992).
37. J. Forcada and J. M. Asúa, Modelling of Unseeded Emulsion Copolymerization of Styrene and Methyl Methacrylate, J. Polym. Sci., Part A: Polym. Chem. Ed., 28, 987-1009 (1990).
38. J. Forcada and J. M. Asúa, Emulsion Copolymerization of Styrene and Methyl Methacrylate. II. Molecular Weights, J. Polym. Sci., Part A: Polym. Chem. Ed., 29, 1231-1242 (1991).
39. J. Villermaux and L. Blavier, Free Radical Polymerization Engineering. I. A New Method for Modeling Free Radical Homogeneous Polymerization Reactions, Chem. Eng. Sci., 39(1), 87-99 (1984).
40. S. Chen and K. Wu, Emulsion Polymerization: Theory of Particle Size Distribution in Copolymerization System, J. Polym. Sci., Part A: Polym. Chem. Ed., 26, 1487-1506 (1988).
41. E. Giannetti, Emulsion Polymerizations. 3. Theory of Emulsion Copolymerization Kinetics, Macromolecules, 22, 2094-2102 (1989).
42. G. Storti, M. Morbidelli, and S. Carrà, Detailed Modeling of Multicomponent Emulsion Polymerization Systems. In T. Provder, Ed., Computer Applications in Applied Polymer Science II: Automation, Modeling and Simulation, ACS Symposium Series No. 404, ACS, Washington, DC, 1989, pp. 379-402.
43. R. N. Mead and G. W. Poehlein, Emulsion Copolymerization of Styrene-Methyl Acrylate in Continuous Stirred Tank Reactors, Ind. Eng. Chem. Res., 27, 2283-2293 (1988).
44. D. M. Lange and G. W. Poehlein, Modeling of Styrene-Carboxilic Acid Monomer Emulsion Copolymerization in a Series of Seed-Fed Continuous Stirred Tank Reactors, Polym. Reac. Eng., 1(1), 41-73 (1992-1993).
45. A. E. Hamielec, J. F. MacGregor, and A. Penlidis, Modelling Copolymerizations-Control of Composition, Chain Microstructure, Molecular Weight Distribution, Long Chain Branching and Crosslinking. In K. H. Reichter and W. Geiseler, Eds., Polymer Reaction Engineering, Hanser, Munich, 1983, pp. 21-71.
46. T. O. Broadhead, A. E. Hamielec, and J. F. MacGregor, Dynamic Modelling of the Batch, Semibatch and Continuous Production of Styrene/Butadiene Copolymers by Emulsion Polymerization, Makromol. Chem., Suppl., 10/11, 105-128 (1985).
47. A. Penlidis, J. F. MacGregor, and A. E. Hamielec, Mathematical Modeling of Emulsion Polymerization Reactors. In Computer Applications in the Polymer Laboratory, American Chemical Society, Washington, DC, 1986, pp. 219-240.
48. A. E. Hamielec, J. F. MacGregor, and A. Penlidis, Multicomponent Free Radical Polymerization in Batch, Semibatch and Continuous Reactors, Makromol. Chem., Macromol. Symp., 10/11, 521-570 (1987).
49. E. Dougherty, The SCOPE Dynamic Model for Emulsion Polymerization. I. Theory, J. Appl. Polym. Sci., 32, 3051-3078 (1986).
50. E. Dougherty, The SCOPE Dynamic Model for Emulsion Polymerization. II. Comparison with Experiment and Applications, J. Appl. Polym. Sci., 32, 3079-3095 (1986).
51. R. M. Fitch and C. H. Tsai, Particle Formation in Polymer Colloids. III. Prediction of the Number of Particles by a Homogeneous Nucleation Theory. In R. M. Fitch, Ed., Polymer Colloids I, Plenum Press, New York, 1971, pp. 73-102.
52. R. M. Fitch and C. H. Tsai, Homogeneous Nucleation of Polymer Colloids. IV. The Role of Soluble Oligomeric Radicals. In R. M. Fitch, Ed., Polymer Colloids I, Plenum Press, New York, 1971, pp. 103-116.
53. F. K. Hansen and J. Ugelstad, Particle Formation Mechanisms. In I. Piirma, Ed., Emulsion Polymerization, Academic Press, New York, 1982, pp. 51-92.
54. J. R. Richards, J. P. Congalidis, and R. G. Gilbert, Mathematical Modeling of Emulsion Copolymerization Reactors, J. Appl. Polym. Sci., 37, 2727-2756 (1989).
55. B. R. Morrison, I. A. Maxwell, R. G. Gilbert, and D. H. Napper, Testing Nucleation Models for Emulsion Polymerization Systems. In ACS Symposium Series, Vol. 492, ACS, Washington, DC, 1992, pp. 28-44.
56. R. G. Gilbert, B. R. Morrison, and D. H. Napper, Status of Nucleation Models in Emulsion Polymerization. In Proceedings of the American Chemical Society, Spring Meeting, ACS Books and Journals Div., Atlanta, GA, 1991, pp. 308-309.
57. F. K. Hansen, The Function of Surfactant Micelles in Latex Particle Nucleation, Chem. Eng. Sci., 48(2), 437-444 (1992).
58. F. K. Hansen, Is There Life Beyond Micelles? Mechanisms of Latex Particle Nucleation. In E. S. Daniels, Ed., Polymer Latexes, ACS Symposium Series No. 492, E. Sudol and M. El-Aasser, coeds., ACS, 1992, pp. 12-27.
59. G. J. Quarderer and S. S. Katti, Emulsion Copolymerization: Kinetics Model and Reactor Performance, Polym. Eng. Sci., 33(9), 564-572 (1993).
60. K. W. Min, The Modelling and Simulation of Emulsion Polymerization Reactors, Ph.D. thesis, State University of New York at Buffalo, 1976.
61. S. Goto, K. Yamamoto, S. Furui, and M. Sugimoto, Computer Model for Commercial High-Pressure Polyethylene Reactor Based on Elementary Reaction Rates Obtained Experimentally, J. Appl. Polym. Sci. Appl. Polym. Symp., 36, 21-40 (1981).
62. D. H. Napper and R. G. Gilbert, Polymerizations in Emulsions. In G. Allen and J. C. Bevington, Eds., Comprehensive Polymer Science, Vol. 4, Pergamon Press, Oxford, England, 1989, pp. 171-218.
63. J. Brandrup and E. H. Immergut, Polymer Handbook, 3rd ed., John Wiley and Sons, New York, 1989.
64. F. K. Hansen and J. Ugelstad, Particle Nucleation in Emulsion Polymerization. I. A Theory for Homogeneous Nucleation, J. Polym. Sci., Polym. Chem. Ed., 16, 1953-1979 (1978).
65. P. Dafniotis and E. Saldívar, Modeling Emulsion Copolymerization Reactors. Kinetics and Monomer Partition, Term Project: Che 730 Chemical Reactor Principles, University of Wisconsin-Madison, Department of Chemical Engineering, May 1990.
66. J. Guillot, Computer Simulation of Emulsion Copolymerization Processes for Monomers of Different Water Solubility. In K. H. Reichter, Ed., Polymer Reaction Engineering, Hunthig and Wepf Verlag, Heidelberg, 1986, pp. 147-164.
67. E. Saldívar, Modeling and Control of Emulsion Copolymerization Reactors, Ph.D. thesis, University of Wisconsin, Madison, 1996.
68. P. J. Flory, Principles of Polymer Chemistry, Cornell University Press, Ithaca, NY, 1953.
69. J. Ugelstad, P. C. Mork, I. Nordhuus, H. Mfutakamba, and E. Soleimany, Thermodynamics of Swelling. Preparation and Application of Some Composite, Monosized Polymer Particles, Makromol. Chem. Suppl., 10/11, 215-234 (1985).
70. M. Morbidelli, G. Storti, and S. Carrà, Role of Micellar Equilibria on Modelling of Batch Emulsion Polymerization Reactors, J. Appl. Polym. Sci., 28, 901-919 (1983).
71. J. C. Prindle, Dynamics and Stability of Emulsion Polymerization Reactors, Ph.D. thesis, University of Wisconsin, Madison, 1989.
72. W. H. Ray, On the Mathematical Modelling of Polymerization Reactors, J. Macromol. Sci.-Rev. Macromol. Chem., C8(1), 1-56 (1972).
73. J. Delgado, M. S. El-Aasser, C. A. Silebi, J. W. Vanderhoff, and J. Guillot, Miniemulsion Copolymerization of Vinyl Acetate and Butyl Acrylate. II. Mathematical Model for the Monomer Transport, J. Polym. Sci., B: Polym. Phys., 26, 1495-1517 (1988).
74. D. C. Blackley, Emulsion Polymerisation, John Wiley and Sons/Halsted Press, New York, 1975.
75. J. T. O'Toole, Kinetics of Emulsion Polymerization, J. Appl. Polym. Sci., 9, 1291-1297 (1965).
76. W. H. Ray, Advanced Process Control, Butterworths, Boston, 1989.
77. H. M. Hulburt and S. Katz, Some Problems in Particle Technology, Chem. Eng. Sci., 19, 555-574 (1964).
78. E. Saldívar and W. H. Ray, Mathematical Modeling of Emulsion Copolymerization Reactors: Experimental Validation and Application to Complex Systems, Ind. Eng. Chem. Res., 36(4), 1322-1336 (1997).
79. W. H. Ray, POLYRED. User's Manual Version 4.0, University of Wisconsin, Madison, Polymer Reaction Engineering Laboratory, 1996.
80. A. D. Schmidt and W. H. Ray, The Dynamic Behavior of Continuous Polymerization Reactors. I. Isothermal Solution Polymerization in a CSTR, Chem. Eng. Sci., 36, 1401-1410 (1981).
81. J. B. Rawlings and W. H. Ray, Emulsion Polymerization Reactor Stability: Simplified Model Analysis, AIChE J., 33, 1663-1677 (1987).
82. J. B. Rawlings and W. H. Ray, The Modelling of Batch and Continuous Emulsion Polymerization Reactors. Part II: Comparison with Experimental Data from Continuous Stirred Tank Reactors, Polym. Eng. Sci., 28(5), 257-274 (1988).
83. F. S. Vázquez, Sintesis y Caracterización de Copolimeros de Estireno y Alfametilestireno. Master in Chemical Engineering thesis (in Spanish), Universidad Nacional Autónoma de México, Mexico City, 1990.
84. G. G. Lowry, The Effect of Depropagation on Copolymer Composition. I. General Theory for One Depropagating Monomer, J. Polym. Sci., 42, 463-477 (1960).
85. K. F. O'Driscoll and F. P. Gasparro, Copolymerization with Depropagation, J. Macromol. Sci. Chem., A1(4), 643-652 (1967).
86. D. J. Kozub, Multivariable Control: Design, Robustness, and Nonlinear Inferential Control for Semi-Batch Polymerization Reactors, Ph.D. thesis, McMaster University, Hamilton, Ontario, Canada, 1989.
87. N. Friis and L. Nyhagen, A Kinetic Study of the Emulsion Polymerization of Vinyl Acetate, J. Appl. Polym. Sci., 17, 2311-2327 (1973).
88. M. Nomura, Desorption and Reabsorption of Free Radicals in Emulsion Polymerization. In I. Piirma, Ed., Emulsion Polymerization, Academic Press, New York, 1982, pp. 191-219.
89. J. M. Asúa, E. D. Sudol, and M. S. El-Aasser, Radical Desorption in Emulsion Copolymerization, J. Polym. Sci., Part A: Polym. Chem. Ed., 27, 3903-3913 (1989).
90. B. S. Casey, B. R. Morrison, I. A. Maxwell, R. G. Gilbert, and D. H. Napper, Free Radical Exit in Emulsion Polymerization. I. Theoretical Model, J. Polym. Sci., Polym. Chem. Ed., 32, 605-630 (1994).
91. J. J. Zacca, Distributed Parameter Modelling of the Polymerization of Olefins in Chemical Reactors, Ph.D. thesis, University of Wisconsin, Madison, 1995.