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
1. [1]
  Huimin Gao , Zhuochen Yu , Xuze Zhang , Xiangkun Yu , Jiyuan Xing , Youliang Zhu , Hu-Jun Qian , Zhong-Yuan Lu . A mini review of the recent progress in coarse-grained simulation of polymer systems. Chinese Journal of Structural Chemistry, 2024, 43(5): 100266-100266. doi: 10.1016/j.cjsc.2024.100266
2. [2]
  Guanxiong Yu , Chengkai Xu , Huaqiang Ju , Jie Ren , Guangpeng Wu , Chengjian Zhang , Xinghong Zhang , Zhen Xu , Weipu Zhu , Hao-Cheng Yang , Haoke Zhang , Jianzhao Liu , Zhengwei Mao , Yang Zhu , Qiao Jin , Kefeng Ren , Ziliang Wu , Hanying Li . Key progresses of MOE key laboratory of macromolecular synthesis and functionalization in 2023. Chinese Chemical Letters, 2024, 35(11): 109893-. doi: 10.1016/j.cclet.2024.109893
3. [3]
  Xingqun Pu , Rongrong Liu , Yuting Xie , Chenjing Yang , Jingyi Chen , Baoling Guo , Chun-Xia Zhao , Peng Zhao , Jian Ruan , Fangfu Ye , David A Weitz , Dong Chen . One-step preparation of biocompatible amphiphilic dimer nanoparticles with tunable particle morphology and surface property for interface stabilization and drug delivery. Chinese Chemical Letters, 2025, 36(3): 109820-. doi: 10.1016/j.cclet.2024.109820
4. [4]
  Zhongjie Li , Xiangyue Kong , Yuhao Liu , Huayu Qiu , Lingling Zhan , Shouchun Yin . Progress of additives for morphology control in organic photovoltaics. Chinese Chemical Letters, 2024, 35(6): 109378-. doi: 10.1016/j.cclet.2023.109378
5. [5]
  Shiyu Hou , Maolin Sun , Liming Cao , Chaoming Liang , Jiaxin Yang , Xinggui Zhou , Jinxing Ye , Ruihua Cheng . Computational fluid dynamics simulation and experimental study on mixing performance of a three-dimensional circular cyclone-type microreactor. Chinese Chemical Letters, 2024, 35(4): 108761-. doi: 10.1016/j.cclet.2023.108761
6. [6]
  Xiaoman Dang , Zhiying Wu , Tangxin Xiao , Zhouyu Wang , Leyong Wang . Highly robust supramolecular polymer networks crosslinked by metallacycles. Chinese Chemical Letters, 2024, 35(12): 110208-. doi: 10.1016/j.cclet.2024.110208
7. [7]
  Yaohua Li , Qi Cao , Xuanhua Li . Tailoring the configuration of polymer passivators in perovskite solar cells. Chinese Journal of Structural Chemistry, 2025, 44(2): 100413-100413. doi: 10.1016/j.cjsc.2024.100413
8. [8]
  Tiankai Sun , Hui Min , Zongsu Han , Liang Wang , Peng Cheng , Wei Shi . Rapid detection of nanoplastic particles by a luminescent Tb-based coordination polymer. Chinese Chemical Letters, 2024, 35(5): 108718-. doi: 10.1016/j.cclet.2023.108718
9. [9]
  Mengjun Sun , Zhi Wang , Jvhui Jiang , Xiaobing Wang , Chuang Yu . Gelation mechanisms of gel polymer electrolytes for zinc-based batteries. Chinese Chemical Letters, 2024, 35(5): 109393-. doi: 10.1016/j.cclet.2023.109393
10. [10]
  Dong Lv , Xuelei Liu , Wei Li , Qiang Zhang , Xinhong Yu , Yanchun Han . Single droplet formation by controlling the viscoelasticity of polymer solutions during inkjet printing. Chinese Chemical Letters, 2024, 35(6): 109401-. doi: 10.1016/j.cclet.2023.109401
11. [11]
  Jinjie Lu , Qikai Liu , Yuting Zhang , Yi Zhou , Yanbo Zhou . Antibacterial performance of cationic quaternary phosphonium-modified chitosan polymer in water. Chinese Chemical Letters, 2024, 35(9): 109406-. doi: 10.1016/j.cclet.2023.109406
12. [12]
  Shaohua Zhang , Xiaojuan Dai , Wei Hao , Liyao Liu , Yingqiao Ma , Ye Zou , Jia Zhu , Chong-an Di . A first-principles study of the Nernst effect in doped polymer. Chinese Chemical Letters, 2024, 35(12): 109837-. doi: 10.1016/j.cclet.2024.109837
13. [13]
  Xu Li , Yue Zhao , Tingli Ma . Improved polymer electrolyte interfacial contact via constructing vertically aligned fillers. Chinese Journal of Structural Chemistry, 2025, 44(2): 100406-100406. doi: 10.1016/j.cjsc.2024.100406
14. [14]
  Yaoyin Lou , Xiaoyang Jerry Huang , Kuang-Min Zhao , Mark J. Douthwaite , Tingting Fan , Fa Lu , Ouardia Akdim , Na Tian , Shigang Sun , Graham J. Hutchings . Stable core-shell Janus BiAg bimetallic catalyst for CO₂ electrolysis into formate. Chinese Chemical Letters, 2025, 36(3): 110300-. doi: 10.1016/j.cclet.2024.110300
15. [15]
  Dongpu Wu , Zheng Yang , Yuchen Xia , Lulu Wu , Yingxia Zhou , Caoyuan Niu , Puhui Xie , Xin Zheng , Zhanqi Cao . Surface controllable wettability using amphiphilic rotaxane molecular shuttles. Chinese Chemical Letters, 2025, 36(2): 110353-. doi: 10.1016/j.cclet.2024.110353
16. [16]
  Chong Liu , Ling Li , Jiahui Gao , Yanwei Li , Nazhen Zhang , Jing Zang , Cong Liu , Zhaopei Guo , Yanhui Li , Huayu Tian . The study of antibacterial activity of cationic poly(β-amino ester) regulating by amphiphilic balance. Chinese Chemical Letters, 2025, 36(2): 110118-. doi: 10.1016/j.cclet.2024.110118
17. [17]
  Qingyan JIANG , Yanyong SHA , Chen CHEN , Xiaojuan CHEN , Wenlong LIU , Hao HUANG , Hongjiang LIU , Qi LIU . Constructing a one-dimensional Cu-coordination polymer-based cathode material for Li-ion batteries. Chinese Journal of Inorganic Chemistry, 2024, 40(4): 657-668. doi: 10.11862/CJIC.20240004
18. [18]
  Yuanzhe Lu , Yuanqin Zhu , Linfeng Zhong , Dingshan Yu . Long-lifespan aqueous alkaline and acidic batteries enabled by redox conjugated covalent organic polymer anodes. Chinese Journal of Structural Chemistry, 2024, 43(3): 100249-100249. doi: 10.1016/j.cjsc.2024.100249
19. [19]
  Qianqian Song , Yunting Zhang , Jianli Liang , Si Liu , Jian Zhu , Xingbin Yan . Boron nitride nanofibers enhanced composite PEO-based solid-state polymer electrolytes for lithium metal batteries. Chinese Chemical Letters, 2024, 35(6): 108797-. doi: 10.1016/j.cclet.2023.108797
20. [20]
  Xin-Tong Zhao , Jin-Zhi Guo , Wen-Liang Li , Jing-Ping Zhang , Xing-Long Wu . Two-dimensional conjugated coordination polymer monolayer as anode material for lithium-ion batteries: A DFT study. Chinese Chemical Letters, 2024, 35(6): 108715-. doi: 10.1016/j.cclet.2023.108715

Get Citation

PDF

XML

Metrics

PDF Downloads(13)
Abstract views(524)
HTML views(106)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142