Citation: WU Shao-Gui, SUN Ting, ZHOU Ping, ZHOU Jun. Simulating Patterned Structures in Block Copolymer Nanodroplets Using Explicit Solvent Model[J]. Acta Physico-Chimica Sinica, ;2012, 28(04): 978-984. doi: 10.3866/PKU.WHXB201202142 shu

Simulating Patterned Structures in Block Copolymer Nanodroplets Using Explicit Solvent Model

1.
College of Chemistry and Materials Sciences, Sichuan Normal University, Chengdu 610068, P. R. China

Received Date: 15 November 2011
Available Online: 14 February 2012
Fund Project: 四川省应用基础项目(2010JY0122) (2010JY0122) 四川师范大学校级面上项目(10MSL02) (10MSL02)

Dissipative particle dynamics (DPD) simulation technique is used to elucidate the microphase separation behavior of block copolymers in nanodroplets. The simulation is performed by relaxing disordered copolymer nanodroplets in a solvent bath. Microphase separation is then carried out inside the nanodroplet, which allows block copolymers self-assemble into many new morphologies differing from those formed in pure melts or in solution. These patterned structures depend on the volume ratio of solvophilic/solvophobic blocks (R_H/T). As the value of R_H/T increases, the following structures are formed: plum-pudding microsphere, volleyball-like structure, multilamellar vesicle, cage-like structure, nanorods, and discrete micelles. Density analysis is performed to characterize the onion's structure. At high R_H/T values, block copolymers exhibit mainly solvophilicity and form swollen loose structures or small micelles suspended in the solvent. The simulation results are in od agreement with experimental and theoretical results.
- Dissipative particle dynamics,
- Onion phase,
- Microphase separation
1. [1]
  (1) Li, Z.; Dormidontova, E. E. Macromolecules 2010, 43, 3521.
2. [2]
  (2) Blanazs, A.; Armes, S. P.; Ryan, A. J. Macromol. Rapid Commun. 2009, 30, 267.
3. [3]
  (3) Ruiz, R.; Kang, H.; Detcheverry, F. A.; Dobisz, E.; Kercher, D. S.; Albrecht, T. R.; de Pablo, J. J.; Nealey, P. F. Science 2008, 321, 936.
4. [4]
  (4) Wan, D. H.; Zheng, O.; Zhou, Y.;Wu, L. Y. Acta Phys. -Chim. Sin. 2010, 26, 3243. [万东华, 郑欧, 周燕, 吴莉瑜. 物理化学学报, 2010, 26, 3243.]
5. [5]
  (5) Matsui, H.; Okada, A.; Yoshihara, M. J. Mater. Sci. Lett. 2001, 20, 1151.
6. [6]
  (6) Roy, S.; Markova, D.; Kumar, A.; Klapper, M.; Muller-Plathe, F. Macromolecules 2009, 42, 841.
7. [7]
  (7) Wang, H.; Liu, Y. T.; Qian, H. J.; Lu, Z. Y. Polymer 2011.
8. [8]
  (8) Li, X.; Guo, J.; Liu, Y.; Liang, H. J. Chem. Phys. 2009, 130, 074908.
9. [9]
  (9) Chen,W. X.; Fan, X. D.; Huang, Y.; Liu, Y. Y.; Sun, L. React. Polym. 2009, 69, 97.
10. [10]
  (10) Groot, R. D.; Madden, T. J. J. Chem. Phys. 1998, 108, 8713.
11. [11]
  (11) Markvoort, A.; Pieterse, K.; Steijaert, M.; Spijker, P.; Hilbers, P. J. Phys. Chem. B 2005, 109, 22649.
12. [12]
  (12) Sevink, G.; Zvelindovsky, A. Macromolecules 2005, 38, 7502.
13. [13]
  (13) Fraaije, J.; Sevink, G. Macromolecules 2003, 36, 7891.
14. [14]
  (14) Ganzenmüller, G.; Hiermaier, S.; Steinhauser, M. Soft Matter 2011, 7, 4307.
15. [15]
  (15) Li, Z.; Dormidontova, E. E. Soft Matter 2011, 7, 4179.
16. [16]
  (16) Koelman, J.; Hoogerbrugge, P. J. Europhys lett. 1993, 21, 363.
17. [17]
  (17) Shillcock, J. C.; Lipowsky, R. J. Chem. Phys. 2002, 117, 5048.
18. [18]
  (18) Bates, F. S.; Fredrickson, G. H. Annu. Rev. Phys. Chem. 1990, 41, 525.
19. [19]
  (19) Venturoli, M.; Smit, B.; Sperotto, M. M. Biophys. J. 2005, 88, 1778.
20. [20]
  (20) Markvoort, A. J.; Pieterse, K.; Steijaert, M. N.; Spijker, P.; Hilbers, P. A. J. J. Phys. Chem. B 2005, 109, 22649.
21. [21]
  (21) Wu, S.; Guo, H. J. Phys. Chem. B 2008, 113, 589.
22. [22]
  (22) Yamamoto, S.; Maruyama, Y.; Hyodo, S. J. Chem. Phys. 2002, 116, 5842.
23. [23]
  (23) Yamamoto, S.; Hyodo, S. A. J. Chem. Phys. 2003, 118, 7937.
24. [24]
  (24) Kranenburg, M.; Venturoli, M.; Smit, B. Phys. Rev. E 2003, 67, 060901.
25. [25]
  (25) Van der Linden, E.; Hogervorst,W. T.; Lekkerkerker, H. N.W. Langmuir 1996, 12, 3127.
26. [26]
  (26) El Rassy, H.; Belamie, E.; Livage, J.; Coradin, T. Langmuir 2005, 21, 8584.
27. [27]
  (27) Rapaport, D. C. The art of molecular dynamics simulation; Cambridge Univ Pr, 2004.
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沈阳化工大学材料科学与工程学院沈阳 110142