Dynamic Monte Carlo simulation of chain growth polymerization and its concentration effect

Science in China, Series B: Chemistry

Volumn 48, Issue 5, 2005, Pages 459-465

  Lu, Wenqi ^a   Ding, Jiandong ^a  

^a FUDAN UNIVERSITY   (China)

Author keywords

Concentration effect; Configuration; Free radical polymerization; Living ion polymerization; Monte Carlo simulation

Indexed keywords

COMPUTER SIMULATION; CONCENTRATION (PROCESS); MATHEMATICAL MODELS; MOLECULAR WEIGHT; MOLECULAR WEIGHT DISTRIBUTION; MONTE CARLO METHODS; REACTION KINETICS; VOLUME FRACTION;

CONCENTRATION EFFECT; CONFIGURATION; LIVING ION POLYMERIZATION; MONTE CARLO SIMULATION;

FREE RADICAL POLYMERIZATION;

EID: 27944481841     PISSN: 10069291     EISSN: None     Source Type: Journal    
DOI: 10.1360/042004-37     Document Type: Article

References (20)

1. He, J., Zhang, H., Chen, J. et al., Monte Carlo simulation of kinetics and chain length distributions in living free-radical polymerization, Macromolecules, 1997, 30: 8010-8018.
2. Li, L., He, J., Yang, Y., Monte Carlo simulation on living radical polymerization with RAFT process, Chem. J. Chinese Univ. (in Chinese), 2000, 21(7): 1146-1148.
3. Ling, J., Shen, Z., Chen W., Algorithm and application of Monte Carlo simulation for multi-dispersive copolymerization system, Science in China, Series B, 2002, 45(3): 243-250.
4. Butte, A., Storti, G., Morbidelli, M., Evaluation of the chain length distribution in free-radical polymerization, 1. Bulk polymerization, Macromol. Theory Simul., 2002, 11: 22-36.
5. Smith, G. B., Russell, G. T., Heuts, J. P. A., Termination in dilute-solution free-radical polymerization: A composite model, Macromol. Theory Simul., 2003, 12: 299-314.
6. Zetterlund, P. B., Yamazoe, H., Yamada, B., Free radical bulk polymerization of styrene: Simulation of molecular weight distributions to high conversion using experimentally obtained rate coefficients, Macromol. Theory Simul., 2003, 12: 379-385.
7. Binder, K., Paul, W., Monte Carlo simulations of polymer dynamics: Recent advances, J. Polym. Sci., Polym. Phys. Ed., 1997, 35(1): 1-31.
8. Rouault, Y., Milchev, A., Monte Carlo study of living polymers with the bond-fluctuation method, Phys. Rev. E, 1995, 51(6): 5905-5910.
9. Jo, W. H., Lee, J. W., Lee, M. S. et al., Effect of interchange reactions on the molecular weight distribution of poly(ethylene terephthalate): A Monte Carlo simulation, J. Polym. Sci., Polym. Phys. Ed., 1996, 34: 725-729.
10. Jang, S. S., Ha, W. S., Jo, W. H. et al., Monte Carlo simulation of copolymerization by ester interchange reaction in miscible polyester blends, J. Polym. Sci., Polym. Phys. Ed., 1998, 36: 1637-1645.
11. 2 type monomers, Macromol. Theory Simul., 2000, 9: 188-195.
12. Xu, G., Ding, J., Yang, Y., Monte Carlo simulation of self-avoiding lattice chains subject to simple shear flow, 1. Model and simulation algorithm, J. Chem. Phys., 1997, 107(10): 4070-4084.
13. Xu, G, Ding, J., Yang, Y., Anisotropic and enhanced self-diffusion of a macromolecular chain under simple shear flow as revealed by Monte Carlo simulation on lattices, Macromol. Theory Simul., 1998, 7: 129-140.
14. Chen, Y., Zhang, Q., Ding, J., A coarse-grained model and associated lattice Monte Carlo simulation of coil-helix transition of a homopolypeptide, J. Chem. Phys., 2004, 120(7): 3467-3474.
15. Yang, Y., Zhang, H., Monte Carlo Method in Polymer Science (in Chinese), Shanghai: Fudan Univ. Press, 1993, 65-75, 266-269.
16. de Gennes, P. G., Scaling Concepts in Polymer Physics, New York, Ithaca: Cornell Univ. Press, 1979, Chapter 2.
17. Carmesin, I., Kremer, K., The bond fluctuation method: A new effective algorithm for the dynamics of polymers in all spatial dimensions, Macromolecules, 1988, 21: 2819-2823.
18. Paul, W., Binder, K., Heermann, D. et al., Dynamics of polymer solutions and melts, Reptation predictions and scaling of relaxation times, J. Chem. Phys., 1991, 95: 7726-7740.
19. Flory, P. J., Principles of Polymer Chemistry, New York, Ithaca: Cornell Univ. Press, 1953, 317-345.
20. Xu, G., Ding, J., Yang, Y., Static scaling law of two-dimensional macromolecular chains with excluded volume, J. Fudan Univ., Natural Sci. (in Chinese), 1997, 36(4): 361-369.