Modeling of functional group distribution in copolymerization: A comparison of deterministic and stochastic approaches

Macromolecular Theory and Simulations

Volumn 23, Issue 3, 2014, Pages 207-217

  Ali Parsa, M ^a   Kozhan, Iurii ^b,c   Wulkow, Michael ^b   Hutchinson, Robin A ^a  

^a QUEEN S UNIVERSITY   (Canada)

^b CiT GmbH   (Germany)

^c FREIE UNIVERSITÄT BERLIN   (Germany)

Author keywords

copolymer composition distribution; copolymerization; deterministic modeling; kinetics (polym.); Monte Carlo simulation

Indexed keywords

CHAINS; COMPUTER SIMULATION; COPOLYMERIZATION; FUNCTIONAL GROUPS; MONTE CARLO METHODS;

COPOLYMER COMPOSITIONS; DETERMINISTIC MODELING; FUNCTIONAL GROUP DISTRIBUTIONS; HYBRID DETERMINISTIC; KINETICS(POLYM.); RADICAL COPOLYMERIZATION; SEMI-BATCH OPERATIONS; STOCHASTIC APPROACH;

COPOLYMERS;

EID: 84896353739     PISSN: 10221344     EISSN: 15213919     Source Type: Journal    
DOI: 10.1002/mats.201300156     Document Type: Article

References (20)

1. T. Tadros, Adv. Colloid Interface Sci. 2009, 147-148, 281.
2. K. E. J. Barrett, Br. Polym. J. 1973, 5, 259.
3. US Patent 5763528 (1998), invs: R. J. Barsotti, L. A. Lewin, C. Scopazzi.
4. W. H. Stockmayer, J. Phys. Chem. 1945, 13, 199.
5. H. Tobita, Polymer 1998, 39, 2367.
6. M. Al-Harthi, M. J. Khan, S. H. Abbasi, J. B. P. Soares, Macromol. React. Eng. 2009, 3, 148.
7. P. H. M. Van Steenberge, D. R. D'hooge, Y. Wang, M. Zhong, M.-F. Reyniers, D. Konkolewicz, K. Matyjaszewski, G. B. Marin, Macromolecules 2012, 45, 8519.
8. S. Hamzehlou, Y. Reyes, J. R. Leiza, Macromol. React. Eng. 2012, 6, 319.
9. M. Wulkow, Macromol. React. Eng. 2008, 2, 461.
10. E. Saldívar-Guerra, J. Bonilla, F. Becerril, G. Zacahua, M. Albores-Velasco, R. Alexander-Katz, L. Flores-Santos, L. Alexandrova, Macromol. Theory Simul. 2006, 15, 163.
11. P. D. Iedema, M. Wulkow, H. C. J. Hoefsloot, Macromolecules 2000, 33, 7173.
12. R. A. Hutchinson, Macromol. Theory Simul. 2001, 10, 144.
13. P. Deuflhard, W. Huisinga, T. Jahnke, M. Wulkow, SIAM J. Sci. Comput. 2008, 30, 2990.
14. C. Schütte, M. Wulkow, Macromol. React. Eng. 2010, 4, 562.
15. A. Krallis, D. Meimaroglou, C. Kiparissides, Chem. Eng. Sci. 2008, 63, 4342.
16. A. Brandolin, M. Asteasuain, Macromol. Theory Simul. 2013, 22, 273.
17. W. Wang, M. C. Grady, R. A. Hutchinson, Ind. Eng. Chem. Res. 2009, 48, 4810.
18. W. Wang, R. A. Hutchinson, AIChE J. 2011, 57, 227.
19. D. T. Gillespie, J. Phys. Chem. 1977, 81, 2340.
20. I. M. Maafa, J. B. P. Soares, A. Elkamel, Macromol. React. Eng. 2007, 1, 364.