Citation: SUN Yan-Bo, YANG Bin, AN Zhe, YU Chun-Lei, XUE Yao-Hong, LIU Hong. Multiscale Simulation Strategy for Preparing Polyurethane[J]. Acta Physico-Chimica Sinica, ;2014, 30(11): 2035-2042. doi: 10.3866/PKU.WHXB201409111 shu

Multiscale Simulation Strategy for Preparing Polyurethane

SUN Yan-Bo ¹ ,
YANG Bin ² ,
AN Zhe ² ,
YU Chun-Lei ³ ,
XUE Yao-Hong ^4, ,
LIU Hong ¹

1.
1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, P. R. China;
2 China Japan Union Hospital of Jilin University, Changchun 130033, P. R. China;
3. The Fourth Hospital of Jilin University, Changchun 130011, P. R. China;
4. School of Computer Science and Technology, Changchun University of Science and Technology, Changchun 130022, P. R. China

Received Date: 26 July 2014
Available Online: 11 September 2014
Fund Project: 吉林省产业技术研究与开发项目(JF2012C022-4) (JF2012C022-4) 国家自然科学基金(51403022, 51273007) (51403022, 51273007)吉林省科技发展计划项目(20140101096JC)资助 (20140101096JC)

A multiscale simulation strategy was designed based on the features of polyurethane. With this strategy, we investigated the mechanical properties and glass transition temperatures of polyurethane materials crosslinked by different reactants or with different functionalities of the same reactants. From the atomistic simulation results, a coarse-grained dissipative particle dynamics model combined with the reaction module was constructed. Then, this simulation was used to describe the diffusion of components as well as the crosslinking process and the formation of the network structure. Finally, the reverse-mapping scheme was used for atomistic representation and to analyze the mechanical properties and glass transition temperature of the system. This multiscale simulation strategy can be expanded to other complex systems with competing dynamic influencing factors.
- Polyurethane,
- Crosslinking,
- Multiscale,
- Dissipative particle dynamics,
- Mechanical property
1. [1]
  
  (1) Flory, P. J. J. Am. Chem. Soc. 1941, 63 (11), 3083. doi: 10.1021/ja01856a061
2. [2]
  (2) Stockmayer,W. H. J. Chem. Phys. 1943, 11 (2). 45.
3. [3]
  (3) Xiao, X. C.; Li, Z. S.; Sun, C. C.; Tang, A. C. Macromolecues 1995, 28 (8), 2738. doi: 10.1021/ma00112a020
4. [4]
  (4) Tang, A. C.; Li, Z. S.; Sun, C. C.; Tang, X. Y. Macromolecues 1988, 21 (3), 797. doi: 10.1021/ma00181a041
5. [5]
  (5) Shibayama, M. Polymer J. 2011, 43 (1), 18. doi: 10.1038/pj.2010.110
6. [6]
  (6) Yarovsky, I.; Evans, E. Polymer 2002, 43 (3), 963. doi: 10.1016/S0032-3861(01)00634-6
7. [7]
  (7) Komarov, P. V.; Chiu, Y. T.; Chen, S. M.; Khalatur, P. G.; Reineker, P. Macromolecules 2007, 40 (22), 8104. doi: 10.1021/ma070702+
8. [8]
  (8) Liu, H.; Li, M.; Lu, Z. Y.; Zhang, Z. G.; Sun, C. C.; Cui, T. Macromolecules 2011, 44 (21), 8650. doi: 10.1021/ma201390k
9. [9]
  (9) Toth, R.; Voorn, D. J.; Handgraaf, J.W. Macromolecules 2009, 42 (21), 8260. doi: 10.1021/ma901584w
10. [10]
  (10) Hoogerbrugge, P. J.; Koelman, J. M. V. A. Europhys. Lett. 1992, 19 (3), 155. doi: 10.1209/0295-5075/19/3/001
11. [11]
  (11) Koelman, J. M. V. A.; Hoogerbrugge, P. J. Europhys. Lett. 1993, 21 (3), 363. doi: 10.1209/0295-5075/21/3/018
12. [12]
  (12) Groot, R. D.;Warren, P. B. J. Chem. Phys. 1997, 107 (11), 4423. doi: 10.1063/1.474784
13. [13]
  (13) Scocchi, G.; Posocco, P.; Fermeglia, M.; Pricl, S. J. Phys. Chem. B 2007, 111 (9), 2143. doi: 10.1021/jp067649w
14. [14]
  (14) Materials Studio, Version 5.5; Acceryls Software, Inc.: San Die , CA, 2010.
15. [15]
  (15) Nyden, M. R.; Formey, G. P.; Brown, J. E. Macromolecules 1992, 25 (6), 1658. doi: 10.1021/ma00032a007
16. [16]
  (16) Meuwly, M.; Becker, O. M.; Stote, R.; Karplus, M. Biophys. Chem. 2002, 98 (1-2), 183. doi: 10.1016/S0301-4622(02)00093-5
17. [17]
  (17) Nagaoka, T.; Eriguchi, K.; Ono, K.; Ohta, H. J. Appl. Phys. 2009, 105, 023302. doi: 10.1063/1.3056391
18. [18]
  (18) Smith, K. D.; Stoliarov, S. I.; Nyden, M. R.;Westmoreland, P. R. Mol. Simul. 2007, 33 (4-5), 361. doi: 10.1080/08927020601156392
19. [19]
  (19) Feil, H.; Dieleman, J.; Garrison, B. J. J. Appl. Phys. 1993, 74 (1), 1303.
20. [20]
  (20) Van Duin, A. C. T.; Dasgupta, S.; Lorant, F.; ddard,W. A., III. J. Phys. Chem. A 2001, 105 (41), 9396. doi: 10.1021/jp004368u
21. [21]
  (21) Villa, J.;Warshel, A. J. Phys. Chem. B 2001, 105 (33), 7887. doi: 10.1021/jp011048h
22. [22]
  (22) Sun, H. J. Phys. Chem. B 1998, 102 (38), 7338. doi: 10.1021/jp980939v
23. [23]
  (23) Theodorou, D. N.; Suter, U.W. Macromolecules 1986, 19 (1), 139. doi: 10.1021/ma00155a022
24. [24]
  (24) Bharadwaj, R. K.; Berry, R. J.; Farmer, B. L. Polymer 2000, 41 (19), 7209. doi: 10.1016/S0032-3861(00)00072-0
25. [25]
  (25) Liu, L. B. Polyurethane Industry 2003, 18 (4), 5. [刘凉冰. 聚氨酯工业, 2003, 18 (4), 5.]
26. [26]
  (26) Hao, J. S. Preparation of Polycarbonate Diols (PCDL) and Properties of Polyurethane Elastomers. MD Dissertation, Qingdao University of Science & Technology, Qingdao, 2010. [郝俊松. 聚碳酸酯二元醇的制备及其聚氨酯弹性体的性能[D]. 青岛: 青岛科技大学, 2010.]
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