Citation: LU Teng, ZHOU Yongxiang, GUO Hongxia. Deformation of Polymer-Grafted Janus Nanosheet: A Dissipative Particle Dynamic Simulations Study[J]. Acta Physico-Chimica Sinica, ;2018, 34(10): 1144-1150. doi: 10.3866/PKU.WHXB201802122 shu

Deformation of Polymer-Grafted Janus Nanosheet: A Dissipative Particle Dynamic Simulations Study

LU Teng ¹ ,
ZHOU Yongxiang ^1,2 ,
GUO Hongxia ^1,2,,

1.
Beijing National Laboratory for Molecular Sciences, Joint Laboratory of Polymer Sciences and Materials, State Key Laboratory of Polymer Physics and Chemistry, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, P. R. China
2.
University of Chinese Academy of Sciences, Beijing 100049, P. R. China

Corresponding author: GUO Hongxia, hxguo@iccas.ac.cn
Received Date: 3 January 2018
Revised Date: 30 January 2018
Accepted Date: 5 February 2018
Available Online: 12 October 2018
Fund Project: National Basic Research Program of China (973) 2014CB643601The project was supported by the National Nature Science Foundation of China (21174154, 21204094, 50930002, 20874110, 20674093) and National Basic Research Program of China (973) (2014CB643601)the National Nature Science Foundation of China 21174154the National Nature Science Foundation of China 50930002the National Nature Science Foundation of China 21204094the National Nature Science Foundation of China 20674093the National Nature Science Foundation of China 20874110

Because of broad potential applications in sensing, drug delivery, and molecular motors, two-dimensional (2D), flexible, responsive Janus materials have attracted considerable interest recently in many fields. Unfortunately, the molecular-level responsive deformation of these 2D Janus nanomaterials is still not clearly understood. Hence, investigating the influence factor and responsiveness of the deformation of the 2D flexible responsive Janus nanomaterials should be helpful to deepen our understanding of the deformation mechanism and may provide valuable information in the design and synthesis of novel functional 2D Janus nanomaterials. Therefore, a mesoscopic simulation method, dissipative particle dynamics simulation, based on coarse-grained models, is employed in this work to systematically investigate the effect of the chain length difference between grafted polymers within two compartments of each individual Janus nanosheet and the effect of solvent selectivity difference of these two compartments on the deformation of the polymer-grafted Janus nanosheet. Although the coarse-grained model within this simulation is relatively crude, it is still valid to provide a qualitative image of the deformation of the polymer-grafted Janus nanosheet. Furthermore, we find two basic principles: (1) with increasing length difference between grafted polymers on the two opposite surfaces, the nanosheet will bear an entropy-driven deformation with increasing curvature; (2) the solvent will preferentially wet the polymer layer with better compatibility, and such a swelling effect may also provide a driving force for the deformation process. Owing to the interplay of conformational entropy and mixing enthalpy, the equilibrium structures of the polymer-grafted Janus nanosheet result in several interesting structures, such as a tube-like structure with a hydrophobic outer surface, an envelope-like structure, and a bowl-like structure, with tuning of the chain length and solvent compatibility of grafted polymers. Additionally, an unusually tube-like structure with a hydrophobic outer surface has been observed for a relatively weak solvent selectivity, which may provide us a novel method to transfer materials into the incompatible environment and therefore has potential applications in many areas, such as controllable drug delivery and release, and industrial and medical detection. Our theoretical results first provide a fundamental insight into the controllable deformation of the flexible Janus nanosheet, which can then help in the design and synthesis of novel Janus nanodevices for potential applications in pharmaceuticals and biomedicine. Bearing the limited of the computational capabilities, our model Janus nanosheets are relatively small, which are not direct mappings from real system. We hope that a systematic simulation study on this topic would be possible soon with the rapid developments in computer technology and simulation methods, and this would provide an exhaustive and universal methodology to guide experimental studies and applications.
- Janus nanomaterial,
- Polymer,
- Amphiphilic composites,
- Morphology control,
- Dissipative particle dynamics simulation
1. [1]
  de Gennes, P. G. Rev. Mod. Phys. 1992, 64, 645. doi: 10.1103/RevModPhys.64.645 doi: 10.1103/RevModPhys.64.645
2. [2]
  Hong, L.; Cacciuto, A.; Luijten, E.; Granick, S. Nano Lett. 2006, 6, 2510. doi: 10.1021/nl061857i doi: 10.1021/nl061857i
3. [3]
  Takei, H.; Shimizu, N. Langmuir 1997, 13, 1865. doi: 10.1021/la9621067 doi: 10.1021/la9621067
4. [4]
  Glotzer, S. C. Science 2004, 306, 419. doi: 10.1126/science.1099988 doi: 10.1126/science.1099988
5. [5]
  Roh, K. H.; Martin, D. C.; Lahann, J. Nat. Mater. 2005, 4, 759. doi: 10.1038/nmat1486 doi: 10.1038/nmat1486
6. [6]
  Dendukuri, D.; Pregibon, D. C.; Collins, J.; Hatton, T. A.; Doyle, P. S. Nat. Mater. 2006, 5, 365. doi: 10.1038/nmat1617 doi: 10.1038/nmat1617
7. [7]
  Xu, G.; Huang, Z.; Chen, P.; Cui, T.; Zhang, X.; Miao, B.; Yan, L. -T. Small 2017, 13, 1603155. doi: 10.1002/smll.201603155 doi: 10.1002/smll.201603155
8. [8]
  Ruhland, T. M.; Groschel, A. H.; Walther, A.; Muller, A. H. E. Langmuir 2011, 27, 9807. doi: 10.1021/la201863x doi: 10.1021/la201863x
9. [9]
  Huang, M.; Li, Z.; Guo, H. Soft Matter 2012, 8, 6834. doi: 10.1039/C2SM25086A doi: 10.1039/C2SM25086A
10. [10]
  Binks, B. P.; Fletcher, P. D. I. Langmuir 2001, 17, 4708. doi: 10.1021/la0103315 doi: 10.1021/la0103315
11. [11]
  Glaser, N.; Adams, D. J.; Boker, A.; Krausch G. Langmuir 2006, 22, 5227. doi: 10.1021/la060693i doi: 10.1021/la060693i
12. [12]
  Yan, L. -T.; Popp, N.; Ghosh, S. -K.; Böker, A. ACS Nano 2010, 4, 913. doi: 10.1021/nn901739v doi: 10.1021/nn901739v
13. [13]
  Chen, P.; Yang, Y.; Dong, B.; Huang, Z.; Zhu, G.; Cao, Y.; Yan, L. -T. Macromolecules 2017, 50, 2078. doi: 10.1021/acs.macromol.7b00012 doi: 10.1021/acs.macromol.7b00012
14. [14]
  Liang, F.; Shen, K.; Qu, X.; Zhang, C.; Wang, Q.; Li, J.; Liu, J.; Yang, Z. Angew. Chem. Int. Ed. 2011, 50, 2379. doi: 10.1002/anie.201007519 doi: 10.1002/anie.201007519
15. [15]
  Chen, Y. Macromolecules 2012, 45, 2619. doi: 10.1021/ma201495m doi: 10.1021/ma201495m
16. [16]
  Xu, X.; Liu, Y.; Gao, Y.; Li, H. Colloid Surface A 2017, 529, 613. doi: 10.1016/j.colsurfa.2017.06.048 doi: 10.1016/j.colsurfa.2017.06.048
17. [17]
  Nonomura, Y.; Komura, S.; Tsujii, K. Langmuir 2004, 20, 11821. doi: 10.1021/la0480540. doi: 10.1021/la0480540
18. [18]
  Nonomura, Y.; Komura, S.; Tsujii, K. J. Phys. Chem. B 2006, 110, 13124. doi: 10.1021/jp0617017 doi: 10.1021/jp0617017
19. [19]
  Huang, M.; Guo, H. Soft Matter 2013, 9, 7356. doi: 10.1039/C3SM50957E doi: 10.1039/C3SM50957E
20. [20]
  Ji, Q.; Yuan, B.; Lu, X.; Yang, K.; Ma, Y. Small 2016, 12, 1140. doi: 10.1002/smll.201501885 doi: 10.1002/smll.201501885
21. [21]
  Deng, R.; Liang, F.; Zhu, J.; Yang, Z. Mater. Chem. Front. 2017, 1, 431. doi: 10.1039/C6QM00116E doi: 10.1039/C6QM00116E
22. [22]
  Xiang, W.; Zhao, S.; Song, X.; Fang, S.; Wang, F.; Zhong, C.; Luo, Z. Phys. Chem. Chem. Phys. 2017, 19, 7576. doi: 10.1039/C6CP08654C doi: 10.1039/C6CP08654C
23. [23]
  Walther, A.; Andre, X.; Drechsler, M.; Abetz, V.; Muller, A. H. E. J. Am. Chem. Soc. 2007, 129, 6187. doi: 10.1021/ja068153v doi: 10.1021/ja068153v
24. [24]
  Walther, A.; Hoffmannc, M.; Muller, A. H. E. Angew. Chem. 2007, 119, 737. doi: 10.1002/(ISSN)1521-3757
25. [25]
  Walther, A.; Matussek, K.; Muller, A. H. E. ACS Nano 2008, 2, 1167. doi: 10.1021/nn800108y doi: 10.1021/nn800108y
26. [26]
  Walther, A.; Drechsler, M.; Muller, A. H. E. Soft Matter 2009, 5, 385. doi: 10.1039/B812321G doi: 10.1039/B812321G
27. [27]
  Liang, F. X.; Shen, K.; Qu, X. Z.; Zhang, C. L.; Wang, Q.; Li, J. L.; Liu, J. G.; Yang, Z. Z. Angew. Chem. Int. Ed. 2011, 50, 2379. doi: 10.1002/anie.201007519 doi: 10.1002/anie.201007519
28. [28]
  Yang, H. L.; Liang, F. X.; Wang, X.; Chen, Y.; Zhang, C. L.; Wang, Q.; Qu, X. Z.; Li, J. L.; Wu, D. C.; Yang, Z. Z. Macromolecules 2013, 46, 2754. doi: 10.1021/ma400261y doi: 10.1021/ma400261y
29. [29]
  Han, D.; Xiao, P.; Gu, J.; Chen, J.; Cai, Z.; Zhang, J., Wang, W.; Chen, T. RSC Adv. 2014, 4, 22759. doi: 10.1039/C4RA02826K doi: 10.1039/C4RA02826K
30. [30]
  Zhao, Z. G.; Liang, F. X.; Zhang, G. L.; Ji, X. Y.; Wang, Q.; Qu, X. Z.; Song, X. M.; Yang, Z. Z. Macromolecules 2015, 48, 3598. doi: 10.1021/acs.macromol.5b00365 doi: 10.1021/acs.macromol.5b00365
31. [31]
  Liu, Y.; Liang, F.; Wang, Q.; Qu, X.; Yang, Z. Chem. Commun. 2015, 51, 3562. doi: 10.1039/C4CC08420A doi: 10.1039/C4CC08420A
32. [32]
  Qi, H.; Zhou, T.; Mei, S.; Chen, X.; Li, C. Y. ACS Macro Lett. 2016, 5, 651. doi: 10.1021/acsmacrolett.6b00251 doi: 10.1021/acsmacrolett.6b00251
33. [33]
  Liu, Y.; Xu, X.; Liang, F.; Yang, Z. Macromolecules 2017, 50, 9042. doi: 10.1021/acs.macromol.7b01558 doi: 10.1021/acs.macromol.7b01558
34. [34]
  Yan, L. -T.; Maresov, E.; Buxton, G. A.; Balazs, A. C. Soft Matter 2011, 7, 595. doi: 10.1039/C0SM00803F doi: 10.1039/C0SM00803F
35. [35]
  Chen, P.; Huang, Z.; Liang, J.; Cui, T.; Zhang, X.; Miao, B.; Yan, L. -T. ACS Nano 2016, 10, 11541. doi: 10.1021/acsnano.6b07563 doi: 10.1021/acsnano.6b07563
36. [36]
  He, L.; Pan, Z.; Zhang, L.; Liang, H. Soft Matter 2011, 7, 1147. doi: 10.1039/C0SM00703J doi: 10.1039/C0SM00703J
37. [37]
  Zhou, Y. ; Huang, M. ; Lu, T. ; Guo, H. Macromolecules submitted.
38. [38]
  Hoogerbrugge, P. J.; Koelman, J. M. V. A. Europhys. Lett. 1992, 19, 155. doi: 10.1209/0295-5075/19/3/001 doi: 10.1209/0295-5075/19/3/001
39. [39]
  Espanol, P.; Warren, P. Europhys. Lett. 1995, 30, 191. doi: 10.1209/0295-5075/30/4/001 doi: 10.1209/0295-5075/30/4/001
40. [40]
  Espanol, P. Europhys. Lett. 1997, 40, 631. doi: 10.1209/epl/i1997-00515-8 doi: 10.1209/epl/i1997-00515-8
41. [41]
  Groot, R. D.; Warren, P. B. J. Chem. Phys. 1997, 107, 4423. doi: 10.1063/1.474784 doi: 10.1063/1.474784
42. [42]
  Jin, Y.; Xue, Q.; Lei, Z.; Li, X.; Pan, X.; Zhang, J.; Xing, W.; Wu, T. Sci. Rep. 2016, 6, 26914. doi: 10.1038/srep26914 doi: 10.1038/srep26914
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