Citation: Hong-Ge Tan, Gang Xia, Li-Xiang Liu, Xiao-Hui Niu, Qing-Hai Hao. Surface Patterns of a Tetrahedral Polyelectrolyte Brush Induced by Grafting Density and Charge Fraction[J]. Chinese Journal of Polymer Science, ;2020, 38(4): 394-402. doi: 10.1007/s10118-020-2351-8 shu

Surface Patterns of a Tetrahedral Polyelectrolyte Brush Induced by Grafting Density and Charge Fraction

College of Science, Civil Aviation University of China, Tianjin 300300, China

Author Bio:

Hao, Q. H
Corresponding author: Hong-Ge Tan, thg@iccas.ac.cn
Received Date: 23 July 2019
Revised Date: 28 August 2019
Available Online: 8 November 2019

A tetrahedral polyelectrolyte brush in the presence of trivalent counterions is researched under the condition of good solution by means of molecular dynamics simulations. Grafting density and charge fraction are varied to generate a series of surface patterns. Lateral microphase separation happens and various interesting pinned patches appear at appropriate charge fraction and grafting density. Through a careful analysis on the brush thickness, the pair correlation functions, the distributions of net charge, and the four states of trivalent counterions in the brush, we find that the ordered surface patterns and special properties are induced by the pure electrostatic correlation effect of trivalent ions even in the good solvent. Furthermore, the dependences of electrostatic correlation on the charge fraction of tethered chains are evaluated for fixed grafting density. Also, our results can serve as a guide for precise control over the stimuli-responsive materials rational and self-assembly of nanoparticles.
- Surface patterns,
- Tetrahedral polyelectrolyte brush,
- Molecular dynamics simulation,
- Electrostatic correlation
1. [1]
  Rühe, J.; Ballauff, M.; Biesalski, M.; Dziezok, P.; Gröhn, F.; Johannsmann, D.; Houbenov, N.; Hugenberg, N.; Konradi, R.; Minko, S.; Motornov, M.; Netz, R. R.; Schmidt, M.; Seidel, C.; Stamm, M.; Stephan, T.; Usov, D.; Zhang, H. Polyelectrolyte brushes. Adv. Polym. Sci. 2004, 165, 79−150.
2. [2]
  Hao, Q. H.; Zheng, Z.; Xia, G.; Tan, H. G. Brownian dynamics simulations of rigid polyelectrolyte chains grafting to spherical colloid. Chinese J. Polym. Sci. 2018, 36, 791−798. doi: 10.1007/s10118-018-2042-x
3. [3]
  Jaquet, B.; Wei, D.; Reck, B.; Reinhold, F.; Zhang, X. Y.; Wu, H.; Morbidelli, M. Stabilization of polymer colloid dispersions with pH-sensitive poly-acrylic acid brushes. Colloid Polym. Sci. 2013, 291, 1659−1667. doi: 10.1007/s00396-013-2900-6
4. [4]
  Zhang, X.; Yang, P. P.; Dai, Y. L.; Ma, P. A.; Li, X. J.; Cheng, Z. Y.; Hou, Z. Y.; Kang, X. J.; Li, C. X.; Lin, J. Multifunctional up-converting nanocomposites with smart polymer brushes gated mesopores for cell imaging and thermo/pH dual-responsive drug controlled release. Adv. Funct. Mater. 2013, 23, 4067−4078. doi: 10.1002/adfm.201300136
5. [5]
  Kreer, T. Polymer-brush lubrication: a review of recent theoretical advances. Soft Matter 2016, 12, 3479−3501. doi: 10.1039/C5SM02919H
6. [6]
  ShamsiJazeyi, H.; Miller, C. A.; Wong, M. S.; Tour, J. M.; Verduzco, R. Polymer-coated nanoparticles for enhanced oil recovery. J. Appl. Polym. Sci. 2014, 134, 40576.
7. [7]
  Zhulina, E.; Singh, C.; Balazs, A. C. Behavior of tethered polyelectrolytes in poor solvents. J. Chem. Phys. 1998, 108, 1175−1183. doi: 10.1063/1.475498
8. [8]
  Tagliazucchi, M.; Cruz, M. O. D. L.; Szleifer, I. Self-organization of grafted polyelectrolyte layers via the coupling of chemical equilibrium and physical interactions. Proc. Natl. Acad. Sci. 2010, 107, 5300−5305. doi: 10.1073/pnas.0913340107
9. [9]
  Tagliazucchi, M.; Calvo, E. J.; Szleifer, I. Molecular modeling of responsive polymer films. AIChE J. 2010, 56, 1952−1959.
10. [10]
  Brettmann, B.; Pincus, P.; Tirrell, M. Lateral structure formation in polyelectrolyte brushes induced by multivalent ions. Macromolecules 2017, 50, 1225−1235. doi: 10.1021/acs.macromol.6b02563
11. [11]
  Günther, J. U.; Ahrens, H.; Förster, S.; Helm, C. A. Bundle formation in polyelectrolyte brushes. Phys. Rev. Lett. 2008, 101, 258303. doi: 10.1103/PhysRevLett.101.258303
12. [12]
  Yamada, T.; Kokado, K.; Higaki, Y.; Takahara, A.; Sada, K. Preparation and morphology variation of lipophilic polyelectrolyte brush functioning in nonpolar solvents. Chem. Lett. 2014, 43, 1300−1302. doi: 10.1246/cl.140341
13. [13]
  Bracha, D.; Bar-Ziv, R. H. Dendritic and nanowire assemblies of condensed DNA polymer brushes. J. Am. Chem. Soc. 2014, 136, 4945−4953. doi: 10.1021/ja410960w
14. [14]
  Yu, J.; Jackson, N. E.; Xu, X.; Brettmann, B. K.; Ruths, M.; Pablo, J. J. D.; Tirrell, M. Multivalent ions induce lateral structural inhomogeneities in polyelectrolyte brushes. Sci. Adv. 2017, 3, 1497. doi: 10.1126/sciadv.aao1497
15. [15]
  Carrillo, J. M. Y.; Dobrynin, A. V. Morphologies of planar polyelectrolyte brushes in a poor solvent: molecular dynamics simulations and scaling analysis. Langmuir 2009, 25, 13158−13168. doi: 10.1021/la901839j
16. [16]
  He, G. L.; Merlitz, H.; Sommer, J. U. Molecular dynamics simulations of polyelectrolyte brushes under poor solvent conditions: Origins of bundle formation. J. Chem. Phys. 2014, 140, 104911. doi: 10.1063/1.4867466
17. [17]
  Jackson, N. E.; Brettmann, B. K.; Vishwanath, V.; Tirrell, M.; Pablo, J. J. D. Comparing solvophobic and multivalent induced collapse in polyelectrolyte brushes. ACS Macro Lett. 2017, 6, 155−160. doi: 10.1021/acsmacrolett.6b00837
18. [18]
  Sandberg, D. J.; Carrillo, J. M. Y.; Dobrynin A. V. Molecular dynamics simulations of polyelectrolyte brushes: from single chains to bundles of chains. Langmuir 2007, 23, 12716−12728. doi: 10.1021/la702203c
19. [19]
  Samokhina, L.; Schrinner, M.; Ballauff, M. Binding of oppositely charged surfactants to spherical polyelectrolyte brushes: a study by cryogenic transmission electron microscopy. Langmuir 2007, 23, 3615−3619. doi: 10.1021/la063178t
20. [20]
  Chen, Q.; Bae, S. C.; Granick, S. Directed self-assembly of a colloidal kagome lattice. Nature 2011, 469, 381−384. doi: 10.1038/nature09713
21. [21]
  Yang, S. W.; Gao, L. Controlled synthesis and self-assembly of CeO₂ nanocubes. J. Am. Chem. Soc. 2006, 128, 9330−9331. doi: 10.1021/ja063359h
22. [22]
  Choueiri, R. M.; Galati, E.; Thérien-Aubin, H.; Klinkova, A.; Larin, E. M.; Querejeta-Fernández, A.; Han, L.; Xin, H. L.; Gang, O.; Zhulina, E. B.; Rubinstein, M.; Kumacheva, E. Surface patterning of nanoparticles with polymer patches. Nature 2016, 538, 79−83. doi: 10.1038/nature19089
23. [23]
  Kravchenko, V. S.; Potemkin, I. I. Self-assembly of rarely polymer-grafted nanoparticles in dilute solutions and on a surface: from non-spherical vesicles to graphene-like sheets. Polymer 2018, 142, 23−32. doi: 10.1016/j.polymer.2018.03.019
24. [24]
  Ross, M. B.; Ku, J. C.; Vaccarezza. V. M.; Schatz, G. C.; Mirkin, C. A. Nanoscale form dictates mesoscale function in plasmonic DNA-nanoparticle superlattices. Nat. Nanotechnol. 2015, 10, 453−458. doi: 10.1038/nnano.2015.68
25. [25]
  Jones, M. R.; Osberg, K. D.; Macfarlane, R. J.; Langille, M. R.; Mirkin, C. A. Templated techniques for the synthesis and assembly of plasmonic nanostructures. Chem. Rev. 2011, 111, 3736−3827. doi: 10.1021/cr1004452
26. [26]
  Plimpton, S. Fast parallel algorithms for short-range molecular dynamics. J. Comput. Phys. 1995, 117, 1−19. doi: 10.1006/jcph.1995.1039
27. [27]
  Csajka, F. S.; Seidel, C. Strongly charged polyelectrolyte brushes: A molecular dynamics study. Macromolecules 2000, 33, 2728−2739. doi: 10.1021/ma990096l
28. [28]
  Hao, Q. H.; Xia, G.; Tan, H. G.; Chen, E. Q.; Yang, S. Surface morphologies of spherical polyelectrolyte brushes induced by trivalent salt ions. Phys. Chem. Chem. Phys. 2018, 20, 26542−26551. doi: 10.1039/C8CP04235G
29. [29]
  Hoda, N.; Larson, R. G. Explicit- and implicit-solvent molecular dynamics simulations of complex formation between polycations and polyanions. Macromolecules 2009, 42, 8851−8863. doi: 10.1021/ma901632c
30. [30]
  Huißmann, S.; Likos, C. N.; Blaak, R. Explicit vs implicit water simulations of charged dendrimers. Macromolecules 2012, 45, 2562−2569. doi: 10.1021/ma202520d
31. [31]
  Carrillo, J. M. Y.; Dobrynin, A. V. Polyelectrolytes in salt solutions: Molecular dynamics simulations. Macromolecules 2011, 44, 5798−5816. doi: 10.1021/ma2007943
32. [32]
  Grest, G. S.; Kremer, K.; Witten, T. A. Structure of many-arm star polymers: a molecular dynamics simulation. Macromolecules 1987, 20, 1376. doi: 10.1021/ma00172a035
33. [33]
  Ghelichi, M.; Qazvini, N. T. Self-organization of hydrophobic-capped triblock copolymers with polyelectrolyte midblock: A coarse-grained molecular dynamics simulation study. Soft Matter 2016, 12, 4611−4620. doi: 10.1039/C6SM00414H
34. [34]
  Mei, Y.; Hoffmann, M.; Ballauff, M.; Jusufi, A. Spherical polyelectrolyte brushes in the presence of multivalent counterions: the effect of fluctuations and correlations as determined by molecular dynamics simulations. Phys. Rev. E 2008, 77, 031805. doi: 10.1103/PhysRevE.77.031805
35. [35]
  Jusufi, A.; Likos, C. N.; Löwen, H. Counterion-induced entropic interactions in solutions of strongly stretched, osmotic polyelectrolyte stars. J. Chem. Phys. 2002, 116, 11011−11027. doi: 10.1063/1.1480007
36. [36]
  Pollock, E. L.; Glosli, J. Comments on P3M, FMM, and the Ewald method for large periodic coulombic systems. Comput. Phys. Commun. 1996, 95, 93−110. doi: 10.1016/0010-4655(96)00043-4
37. [37]
  Lane, J. M. D.; Grest, G. S. Spontaneous asymmetry of coated spherical nanoparticles in solution and at liquid-vapor interfaces. Phys. Rev. Lett. 2010, 104, 235501−235504. doi: 10.1103/PhysRevLett.104.235501
38. [38]
  Chi, P.; Li, B. H.; Shi, A. C. Conformation transitions of a polyelectrolyte chain: a replica-exchange Monte-Carlo study. Phys. Rev. E 2011, 84, 021804.
39. [39]
  Chi, P.; Wang, Z.; Yin Y. H.; Li, B. H. Finite-length effects on the coil-globule transition of a strongly charged polyelectrolyte chain in a salt-free solvent. Phys. Rev. E 2013, 87, 042608. doi: 10.1103/PhysRevE.87.042608
1. [1]
  Congying Lu , Fei Zhong , Zhenyu Yuan , Shuaibing Li , Jiayao Li , Jiewen Liu , Xianyang Hu , Liqun Sun , Rui Li , Meijuan Hu . Experimental Improvement of Surfactant Interface Chemistry: An Integrated Design for the Fusion of Experiment and Simulation. University Chemistry, 2024, 39(3): 283-293. doi: 10.3866/PKU.DXHX202308097
2. [2]
  Chenghao Ge , Peng Wang , Pei Yuan , Tai Wu , Rongjun Zhao , Rong Huang , Lin Xie , Yong Hua . Tuning hot carrier transfer dynamics by perovskite surface modification. Chinese Chemical Letters, 2024, 35(10): 109352-. doi: 10.1016/j.cclet.2023.109352
3. [3]
  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
4. [4]
  Zhenchun Yang , Bixiao Guo , Zhenyu Hu , Kun Wang , Jiahao Cui , Lina Li , Chun Hu , Yubao Zhao . Molecular engineering towards dual surface local polarization sites on poly(heptazine imide) framework for boosting H₂O₂ photo-production. Chinese Chemical Letters, 2024, 35(8): 109251-. doi: 10.1016/j.cclet.2023.109251
5. [5]
  Qiangwei Wang , Huijiao Liu , Mengjie Wang , Haojie Zhang , Jianda Xie , Xuanwei Hu , Shiming Zhou , Weitai Wu . Observation of high ionic conductivity of polyelectrolyte microgels in salt-free solutions. Chinese Chemical Letters, 2024, 35(4): 108743-. doi: 10.1016/j.cclet.2023.108743
6. [6]
  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
7. [7]
  Zhiwei Zhong , Yanbin Huang , Wantai Yang . A simple photochemical method for surface fluorination using perfluoroketones. Chinese Chemical Letters, 2024, 35(5): 109339-. doi: 10.1016/j.cclet.2023.109339
8. [8]
  Yukai Tong , Zhijun Wu , Bo Zhou , Min Hu , Anpei Ye . Surface tension of single suspended aerosol microdroplets. Chinese Chemical Letters, 2024, 35(4): 109062-. doi: 10.1016/j.cclet.2023.109062
9. [9]
  Yu He , Hao Jiang , Shaoxuan Yuan , Jiayi Lu , Qiang Sun . On-surface photo-induced dechlorination. Chinese Chemical Letters, 2024, 35(9): 109807-. doi: 10.1016/j.cclet.2024.109807
10. [10]
  Fang-Yuan Chen , Wen-Chao Geng , Kang Cai , Dong-Sheng Guo . Molecular recognition of cyclophanes in water. Chinese Chemical Letters, 2024, 35(5): 109161-. doi: 10.1016/j.cclet.2023.109161
11. [11]
  Dexuan Xiao , Tianyu Chen , Tianxu Zhang , Sirong Shi , Mei Zhang , Xin Qin , Yunkun Liu , Longjiang Li , Yunfeng Lin . Transdermal treatment for malignant melanoma by aptamer-modified tetrahedral framework nucleic acid delivery of vemurafenib. Chinese Chemical Letters, 2024, 35(4): 108602-. doi: 10.1016/j.cclet.2023.108602
12. [12]
  Yanjing Li , Jiayin Li , Yuqi Chang , Yunfeng Lin , Lei Sui . Tetrahedral framework nucleic acids promote the proliferation and differentiation potential of diabetic bone marrow mesenchymal stem cell. Chinese Chemical Letters, 2024, 35(9): 109414-. doi: 10.1016/j.cclet.2023.109414
13. [13]
  Xianxu Chu , Lu Wang , Junru Li , Hui Xu . Surface chemical microenvironment engineering of catalysts by organic molecules for boosting electrocatalytic reaction. Chinese Chemical Letters, 2024, 35(8): 109105-. doi: 10.1016/j.cclet.2023.109105
14. [14]
  Ce Liang , Qiuhui Sun , Adel Al-Salihy , Mengxin Chen , Ping Xu . Recent advances in crystal phase induced surface-enhanced Raman scattering. Chinese Chemical Letters, 2024, 35(9): 109306-. doi: 10.1016/j.cclet.2023.109306
15. [15]
  Wenhao Chen , Jian Du , Hanbin Zhang , Hancheng Wang , Kaicheng Xu , Zhujun Gao , Jiaming Tong , Jin Wang , Junjun Xue , Ting Zhi , Longlu Wang . Surface treatment of GaN nanowires for enhanced photoelectrochemical water-splitting. Chinese Chemical Letters, 2024, 35(9): 109168-. doi: 10.1016/j.cclet.2023.109168
16. [16]
  Guoliang Liu , Zhiqiang Liu , Anmin Zheng . Modulation of zeolite surface realizes dynamic copper species redispersion. Chinese Journal of Structural Chemistry, 2024, 43(6): 100308-100308. doi: 10.1016/j.cjsc.2024.100308
17. [17]
  Ping Wang , Tianbao Zhang , Zhenxing Li . Reconstruction mechanism of Cu surface in CO2 reduction process. Chinese Journal of Structural Chemistry, 2024, 43(8): 100328-100328. doi: 10.1016/j.cjsc.2024.100328
18. [18]
  Caihong Mao , Yanfeng He , Xiaohan Wang , Yan Cai , Xiaobo Hu . Synthesis and molecular recognition characteristics of a tetrapodal benzene cage. Chinese Chemical Letters, 2024, 35(8): 109362-. doi: 10.1016/j.cclet.2023.109362
19. [19]
  Cheng-Da Zhao , Huan Yao , Shi-Yao Li , Fangfang Du , Li-Li Wang , Liu-Pan Yang . Amide naphthotubes: Biomimetic macrocycles for selective molecular recognition. Chinese Chemical Letters, 2024, 35(4): 108879-. doi: 10.1016/j.cclet.2023.108879
20. [20]
  Chengde Wang , Liping Huang , Shanshan Wang , Lihao Wu , Yi Wang , Jun Dong . A distinction of gliomas at cellular and tissue level by surface-enhanced Raman scattering spectroscopy. Chinese Chemical Letters, 2024, 35(5): 109383-. doi: 10.1016/j.cclet.2023.109383

Get Citation

PDF

XML

Metrics

PDF Downloads(0)
Abstract views(4903)
HTML views(139)

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