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Received September 16, 2003
Accepted September 29, 2003
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Recent Advances in Polymer Reaction Engineering: Modeling and Control of Polymer Properties
Department of Chemical and Bioengineering, Kyungwon University, San-65, Bogjong-dong, Sujeong-gu, Songnam, Kyunggi-do 461-701, Korea 1School of Advanced Materials and Engineering, Inje University, 607 Obang-dong, Gimhae, Gyeongnam 621-749, Korea 2Department of Applied Chemistry, Dongyang Technical College, 62-160 Kochuk-dong, Kuro-ku, Seoul 152-714, Korea 3Department of Chemical Engineering, University of Maryland, College Park, MD 20742, USA
choi@eng.umd.edu
Korean Journal of Chemical Engineering, January 2004, 21(1), 147-167(21), 10.1007/BF02705393
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Abstract
Complex reaction kinetics and mechanisms, physical changes and transport effects, non-ideal mixing, and strong process nonlinearity characterize polymerization processes. Polymer reaction engineering is a discipline that deals with various problems concerning the fundamental nature of chemical and physical phenomena in polymerization processes. Mathematical modeling is a powerful tool for the development of process understanding and advanced reactor technology in the polymer industry. This review discusses recent developments in modeling techniques for the calculation of polymer properties including molecular weight distribution, copolymer composition distribution, sequence length distribution and long chain branching. The application of process models to the design of model-based reactor optimizations and controls is also discussed with some examples.
Keywords
References
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Holderle M, Baumert M, Mulhaupt R, Macromolecules, 30(11), 3420 (1997)
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Kim KJ, Choi KY, Alexander JC, Polym. Eng. Sci., 30(5), 279 (1990)
Kim KJ, Choi KY, Alexander JC, Polym. Eng. Sci., 31(5), 333 (1991)
Kim KJ, Choi KY, Alexander JC, Polym. Eng. Sci., 32(7), 494 (1992)
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Pladis P, Kiparissides C, Chem. Eng. Sci., 53(18), 3315 (1998)
Ray WH, J. Macromol. Sci.-Rev. Macromol. Chem. Phys., C8, 1 (1972)
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Yiannoulakis H, Yiagopoulos A, Pladis P, Kiparissides C, Macromolecules, 33(7), 2757 (2000)
Yoon WJ, Ryu JH, Cheong C, Choi KY, Macromol. Theory Simul., 7, 327 (1998)
Yoon WJ, "Modeling of Industrial Styrene Polymerization Process," unpublished work (2003)
Young RE, Bartusiak RD, Fontaine RW, AIChE Symp. Ser., 98, 342 (2002)
Zhang M, Ray WH, J. Appl. Polym. Sci., 86(7), 1630 (2002)
Zhu S, Li D, Macromol. Theory Simul., 6, 793 (1997)
Arzamendi G, Asua JM, Macromolecules, 28(22), 7479 (1995)
Bergstrom CH, Sperlich BR, Ruotoistenmaki J, Seppala JV, J. Polym. Sci. A: Polym. Chem., 36(10), 1633 (1998)
Bon SA, Bosveld M, Klumperman B, German AL, Macromolecules, 30(2), 324 (1997)
Bouzid D, McKenna TF, "Evolution of Particle Morphology During the Production of High Impact Polypropylene," Paper Presented at Polymer Reaction Engineering V, Quebec, Canada, May (2003)
de Brouwer H, Tsavalas JG, Schork FJ, Monteiro MJ, Macromolecules, 33(25), 9239 (2000)
Butala DN, Fan MKH, Choi KY, Comput. Chem. Eng., 12(11), 1115 (1988)
Butala DN, Liang WR, Choi KY, J. Appl. Polym. Sci., 44, 1759 (1992)
Butte A, Ghielmi A, Storti G, Morbidelli M, Macromol. Theory Simul., 8, 498 (1999)
Butte A, Storti G, Morbidelli M, Chem. Eng. Sci., 54(15-16), 3225 (1999)
Butte A, Storti G, Morbidelli M, Macromolecules, 33(9), 3485 (2000)
Carrot C, Guillet J, J. Rheol., 41(5), 1203 (1997)
Chatzidoukas C, Perkins JD, Pistikopoulos EN, Kiparissides C, Chem. Eng. Sci., 58(16), 3643 (2003)
Chen CC, "An Industry Perspective on Polymer Process Modeling," CAST Communications, Summer, [www.castdiv.org/summer02.htm] (2002)
Chien DCH, Penlidis A, J. Macromol. Sci.-Rev. Macromol. Chem. Phys., C30(1), 1 (1990)
Choi KY, "Modeling of Polymerization Processes," in Computer Adied Design of Catalysts; Becker, E.R., Pereira, C.J., Eds., 335, Marcel Dekker, New York (1993)
Choi KY, Ray WH, Chem. Eng. Sci., 40(12), 2261 (1985)
Choi KY, Ray WH, Chem. Eng. Sci., 43(10), 2587 (1986)
Chum S, Oswald T, "Using Polymer Structure/Property Models to Accelerate the Development of Industrially Significant Applications for Polyolefins," Paper Presented at Polymer Reaction Engineering, V, Quebec, Canada, May (2003)
Chum PS, Kao CI, Knight GW, "Structure and Properties of Polyolefin Plastomers and Elastomers Produced from the Single Site, Constrained Geometry Catalyst," Paper presented at Polyolefins IX, Houston, TX (1995)
Congalidis JP, Richards JR, Ray WH, AIChE J., 35(6), 891 (1989)
Congalidis JP, Richards JR, Polym. React. Eng., 6(2), 71 (1998)
Crowley TJ, Choi KY, Ind. Eng. Chem. Res., 36(5), 1419 (1997)
Crowley TJ, Choi KY, Ind. Eng. Chem. Res., 36(9), 3676 (1997)
Crowley TJ, Choi KY, J. Appl. Polym. Sci., 70(5), 1017 (1998)
Crowley TJ, Choi KY, Chem. Eng. Sci., 53(15), 2769 (1998)
Crowley TJ, Choi KY, Polym. React. Eng., 7(1), 43 (1999)
Crowley TJ, Choi KY, Comput. Chem. Eng., 23(9), 1153 (1999)
Cunningham MF, Prog. Polym. Sci., 27, 1039 (2002)
Debling JA, Han GC, Kuijpers F, Verburg J, Zacca J, Ray WH, AIChE J., 40(3), 506 (1994)
Dotson NA, Galvan R, Laurence RL, Tirrell M, "Polymerization Process Modeling," VCH Publishers, New York (1996)
Doyle FJ, Soroush M, Cordeiro C, AIChE Symp. Ser., 98, 290 (2002)
Dube MA, Soares JB, Penlidis A, Hamielec AE, Ind. Eng. Chem. Res., 36(4), 966 (1997)
Flores-Cerrillo J, MacGregor JF, Ind. Eng. Chem. Res., 42(14), 3334 (2003)
Floyd S, Choi KY, Taylor TW, Ray WH, J. Appl. Polym. Sci., 31, 2231 (1986)
Floyd S, Heiskanen T, Taylor TW, Ray WH, J. Appl. Polym. Sci., 33, 1021 (1987)
Georges MK, Veregin RPN, Kazmaier PM, Hamer GK, Macromolecules, 26, 2987 (1993)
Goldwasser JM, Rudin A, Elsdon WL, J. Liq. Chromatogr., 5, 2253 (1982)
Goldwasser JM, Rudin A, J. Liq. Chromatogr., 6, 2433 (1983)
Grof Z, Kosek J, Marek M, Adler PM, AIChE J., 49(4), 1002 (2003)
Guan Z, Chen G, Ma SXS, Polym. Prepr., 44(2), 14 (2003)
Han CD, Kwack TH, J. Appl. Polym. Sci., 28, 3399 (1983)
Han CD, Kim YJ, Chuang HK, Kwack TH, J. Appl. Polym. Sci., 28, 3435 (1983)
Holderle M, Baumert M, Mulhaupt R, Macromolecules, 30(11), 3420 (1997)
Hutchinson RA, Ray WH, J. Appl. Polym. Sci., 34, 657 (1987)
Jeong BG, Yoo KY, Rhee HK, Ind. Eng. Chem. Res., 40(25), 5968 (2001)
Keil K, "The Use of High Throughput Screening Tools in Polymer Reaction Engineering," Paper Presented at Polymer Reaction Engineering V, Quebec, Canada, May (2003)
Kim KJ, Choi KY, J. Process Control, 1, 96 (1991)
Kim KJ, Choi KY, Alexander JC, Polym. Eng. Sci., 30(5), 279 (1990)
Kim KJ, Choi KY, Alexander JC, Polym. Eng. Sci., 31(5), 333 (1991)
Kim KJ, Choi KY, Alexander JC, Polym. Eng. Sci., 32(7), 494 (1992)
Kim JD, Soares JBP, Rempel GL, J. Polym. Sci. A: Polym. Chem., 37(3), 331 (1999)
Kiparissides C, Chem. Eng. Sci., 51(10), 1637 (1996)
Kittilsen P, McKenna T, Svendsen H, "The Interaction Between Mass Transfer Effects and Morphology in Heterogeneous Olefin Polymerization," Paper Presented at the First Eur. Conf. on React. Eng. of Polyolefins, Lyon, France, July (2000)
Kosek J, Grof Z, Salejova G, Marek G, "Modeling of the Morphogenesis of Polyolefin Particles in Catalytic Reactors," Paper Presented at Polymer Reaction Engineering V, Quebec, Canada, May (2003)
Lavallee C, Berker A, J. Rheol., 41(4), 851 (1997)
Matyjaszewski K, Patten TE, Xia JH, J. Am. Chem. Soc., 119(4), 674 (1997)
McAuley KB, MacGregor JF, AIChE J., 38, 1564 (1992)
McKenna TF, Spitz R, Kittilsen P, Mattioli V, Martin C, "Single Particle Transfer Phenomena: A Review and Future Directions," ECOREP, Lyon, France, July (2000)
Oqunnaike BA, IEEE Control Systems, 41 (1995)
Papavasiliou G, Birol I, Teymour F, Macromol. Theory Simul., 11, 533 (2002)
Park MJ, Rhee HK, Chem. Eng. Sci., 58(3-6), 603 (2003)
Park SY, Choi KY, Song KH, Jeong BG, Macromolecules, 36(11), 4216 (2003)
Park SY, "A Study on the Kinetics of Ethylene-norbornene Copolymerization over Homogeneous Metallocene Catalysts," Ph.D. Thesis, University of Maryland, College Park (2003)
Peterson T, Hernandez E, Arkun Y, Schork FJ, Chem. Eng. Sci., 47(4), 737 (1992)
Pladis P, Kiparissides C, Chem. Eng. Sci., 53(18), 3315 (1998)
Ray WH, J. Macromol. Sci.-Rev. Macromol. Chem. Phys., C8, 1 (1972)
Scali C, Ciari R, Bello T, Maschio G, J. Appl. Polym. Sci., 55(6), 945 (1995)
Schork FJ, Desphande PB, Leffew KW, "Control of Polymerization Reactors," Marcel Dekker, New York (1993)
Seki H, Ogawa M, Ooyama S, Akamatsu K, Ohshima M, Yang W, Control Eng. Practice, 9(8), 819 (2001)
Sirohi A, Choi KY, Ind. Eng. Chem. Res., 35(4), 1332 (1996)
Soares JB, Hamielec AE, Polymer, 36(8), 1639 (1995)
Soares JBP, Hamielec AE, Macromol. Theory Simul., 4, 305 (1995)
Soares JBP, Hamielec AE, Macromol. Theory Simul., 5, 547 (1996)
Soares JBP, Hamielec AE, Macromol. Theory Simul., 6, 591 (1997)
Soares JB, Kim JD, Rempel GL, Ind. Eng. Chem. Res., 36(4), 1144 (1997)
Teymour F, Campbell JD, Macromolecules, 27(9), 2460 (1994)
Teymour F, "The Use of Digital Encoding for Modeling Copolymerization Systems," Paper Presented at Polymer Reaction Engineering V, Quebec, Canada (2003)
Tritto I, Boggioni L, Jansen J, Thorshaug K, Sacchi MC, Ferro DR, "Ethylene-norbornene Copolymer Microstructure at Tetrad Level: Advances in Assignments of 13C NMR Spectra and Insights on Polymerization Mechanisms," Paper Presented at Int. Symp. on Polyolefins and Olefin Polymerization Catalysis, Tokyo, Japan, March 21-24 (2001)
Tritto I, Boggioni L, Jansen JC, Thorshaug K, Sacchi MC, Ferro DR, Macromolecules, 35(3), 616 (2002)
Tullo AH, Chem. Eng. News, 79(43), 35 (2001)
Wang Y, Seki H, Ohyama S, Akamatsu K, Ogawa M, Ohshima M, Comput. Chem. Eng., 24(2-7), 1555 (2000)
Weng WQ, Hu WG, Dekmezian AH, Ruff CJ, Macromolecules, 35(10), 3838 (2002)
Weng W, Hu W, Dekmezian AH, Polym. Prepr., 44(2), 17 (2003)
Wulkow M, Macromol. Theory Simul., 5, 393 (1996)
Wulkow M, (Computer in Technology, http://www.cit-wulkow.de/), personal communication (2003)
Yiannoulakis H, Yiagopoulos A, Pladis P, Kiparissides C, Macromolecules, 33(7), 2757 (2000)
Yoon WJ, Ryu JH, Cheong C, Choi KY, Macromol. Theory Simul., 7, 327 (1998)
Yoon WJ, "Modeling of Industrial Styrene Polymerization Process," unpublished work (2003)
Young RE, Bartusiak RD, Fontaine RW, AIChE Symp. Ser., 98, 342 (2002)
Zhang M, Ray WH, J. Appl. Polym. Sci., 86(7), 1630 (2002)
Zhu S, Li D, Macromol. Theory Simul., 6, 793 (1997)
