Citation: Qing-Hai Hao, Zhen Zheng, Gang Xia, Hong-Ge Tan. Brownian Dynamics Simulations of Rigid Polyelectrolyte Chains Grafting to Spherical Colloid[J]. Chinese Journal of Polymer Science, ;2018, 36(6): 791-798. doi: 10.1007/s10118-018-2042-x shu

Brownian Dynamics Simulations of Rigid Polyelectrolyte Chains Grafting to Spherical Colloid

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

Corresponding author: Qing-Hai Hao, qhhao@cauc.edu.cn Hong-Ge Tan, hgtan@cauc.edu.cn
Received Date: 11 August 2017
Accepted Date: 11 September 2017
Available Online: 15 January 2018

Brownian dynamics simulations are employed to explore the effects of chain stiffness and trivalent salt concentration on the conformational behavior of spherical polyelectrolyte brush. The rigid brush adopts bundle-like morphology at a wide range of trivalent salt concentration. The number variation of bundles pinned on the colloid surface shows a non-monotonic profile as a function of the chain stiffness. The radial distributions of monomers and ions and the charge ratio between condensed ions and monomers are calculated. The charge inversion is observed for the high salt concentration regardless of chain rigidity. Furthermore, the pair correlation functions of monomer-monomer and monomer-salt cation are used to elucidate the aggregated mechanism of the bundle-like structure.
- Brownian dynamics simulation,
- Spherical polyelectrolyte brush,
- Chain stiffness,
- Trivalent salt concentration,
- Pinned bundle morphology
1. [1]
  Pincus P.. Colloid stabilization with grafted polyelectrolyte brushes[J]. Macromolecules, 1991,24(10):2912-2919. doi: 10.1021/ma00010a043
2. [2]
  Kreer T.. Polymer-brush lubrication:a review of recent theoretical advances[J]. Soft Matter, 2016,12(15):3479-3501. doi: 10.1039/C5SM02919H
3. [3]
  Li B., Yu B., Wang X. L., Guo F., Zhou F.. Correlation between conformation change of polyelectrolyte brushes and lubrication[J]. Chinese J. Polym. Sci., 2015,33(1):163-172. doi: 10.1007/s10118-015-1564-8
4. [4]
  Motornov M., Tam T. K., Pita M., Tokarev I., Katz E., Minko S.. Switchable selectivity for gating ion transport with mixed polyelectrolyte brushes:approaching 'smart' drug delivery systems[J]. Nanotechnology, 2009,20(43)434006. doi: 10.1088/0957-4484/20/43/434006
5. [5]
  Stuart M. A. C., Huck W. T. S., Genzer J., Muller M., Ober C., Stamm M., Sukhorukov G. B., Szleifer I., Tsukruk V. V., Urban M., Winnik F., Zauscher S., Luzinov I., Minko S.. Emerging applications of stimuli-responsive polymer materials[J]. Nat. Mater., 2010,9(2):101-113. doi: 10.1038/nmat2614
6. [6]
  Binder K., Milchev A.. Polymer brushes on flat and curved surfaces:How computer simulations can help to test theories and to interpret experiments[J]. J. Polym. Sci., Part B:Polym. Phys., 2012,50(50):1515-1555.
7. [7]
  Das S., Banik M., Chen G., Sinhaa S., Mukherjeeb R.. Polyelectrolyte brushes:theory, modelling, synthesis and applications[J]. Soft Matter, 2015,11(44):8550-8583. doi: 10.1039/C5SM01962A
8. [8]
  Yu X., Wang W., Li L., Guo X., Zhou Z., Wang F.. Analysis of spherical polyelectrolyte brushes by small angle X-ray scattering[J]. Chinese J. Polym. Sci., 2014,32(6):778-785. doi: 10.1007/s10118-014-1456-3
9. [9]
  Willott J. D., Murdoch T. J., Webber G. B., Wanless E. J.. Physicochemical behaviour of cationic polyelectrolyte brushes[J]. Prog. Polym. Sci., 2017,64:52-75. doi: 10.1016/j.progpolymsci.2016.09.010
10. [10]
  Guenoun P., Muller F., Delsanti M., Auvray L., Chen Y. J., Mays J. W., Tirrell M.. Rodlike behavior of polyelectrolyte brushes[J]. Phys. Rev. Lett., 1998,81(18):3872-3875. doi: 10.1103/PhysRevLett.81.3872
11. [11]
  Shen G., Tercero N., Gaspar M. A., Varughese B., Shepard K., Levicky R.. Charging behavior of single-stranded DNA polyelectrolyte brushes[J]. J. Am. Chem. Soc., 2006,128(26):8427-8433. doi: 10.1021/ja0571500
12. [12]
  Kegler K., Salomo M., Kremer F.. Forces of interaction between DNA-grafted colloids:an optical tweezer measurement[J]. Phys. Rev. Lett., 2007,98(5)058304. doi: 10.1103/PhysRevLett.98.058304
13. [13]
  Fazli H., Golestanian R., Hansen P.L., Kolahchi M. R.. Rod-like polyelectrolyte brushes with mono and multivalent counterions[J]. Europhys. Lett., 2006,73(3):429-435. doi: 10.1209/epl/i2005-10396-3
14. [14]
  Likos C. N., Blaak R., Wynveen A.. Computer simulations of polyelectrolyte stars and brushes[J]. J. Phys.:Condens. Matter, 2008,20(49)494221. doi: 10.1088/0953-8984/20/49/494221
15. [15]
  Wynveen A., Likos C. N.. Interactions between planar stiff polyelectrolyte brushes[J]. Phys. Rev. E, 2009,80(1)010801. doi: 10.1103/PhysRevE.80.010801
16. [16]
  Wynveen A., Likos C. N.. Interactions between planar polyelectrolyte brushes:effects of stiffness and salt[J]. Soft Matter, 2010,6(1):163-171. doi: 10.1039/B919808C
17. [17]
  Cao Q. Q., Zuo C. C., Li L. J.. Molecular dynamics simulations of end-grafted centipede-like polymers with stiff charged side chains[J]. Eur. Phys. J. E, 2010,32(1):1-12. doi: 10.1140/epje/i2010-10585-3
18. [18]
  Cao Q. Q., Zuo C. C., Li L. J., Yan G.. Effects of chain stiffness and salt concentration on responses of polyelectrolyte brushes under external electric field[J]. Biomicrofluidics, 2011,5(4). doi: 10.1063/1.3672190
19. [19]
  Cao Q. Q., You H.. Polyampholyte brushes grafted on the surface of a spherical cavity:effect of the charged monomer sequence, grafting density, and chain stiffness[J]. Langmuir, 2015,31(23):6375-6384. doi: 10.1021/acs.langmuir.5b01190
20. [20]
  Lieleg O., Schmoller K. M., Cyron C. J., Luan Y., Wall W. A., Bausch A. R.. Structural polymorphism in heterogeneous cytoskeletal networks[J]. Soft Matter, 2009,5(9):1796-1803. doi: 10.1039/b814555p
21. [21]
  Wang Z., Sheetz M. P.. The C-terminus of tubulin increases cytoplasmic dynein and kinesin processivity[J]. Biophys. J., 2000,78(4):1955-1964. doi: 10.1016/S0006-3495(00)76743-9
22. [22]
  Fazli H., Mohammadinejad S., Golestanian R.. Salt-induced aggregation of stiff polyelectrolytes[J]. J. Phys.:Condens. Matter, 2009,21(42)424111. doi: 10.1088/0953-8984/21/42/424111
23. [23]
  Sayar M., Holm C.. Equilibrium polyelectrolyte bundles with different multivalent counterion concentrations[J]. Phys. Rev. E, 2010,82(3)031901. doi: 10.1103/PhysRevE.82.031901
24. [24]
  Tom A. M., Rajesh R., Vemparala S.. Aggregation dynamics of rigid polyelectrolytes[J]. J. Chem. Phys., 2016,144(3). doi: 10.1063/1.4939870
25. [25]
  Li Y., Jiang T., Wang L., Lin S., Lin J.. Self-assembly of rod-coil-rod triblock copolymers:a route toward hierarchical liquid crystalline structures[J]. Polymer, 2016(103):64-72.
26. [26]
  Li Y., Jiang T., Lin S., Lin J., Cai C., Zhu X.. Hierarchical nanostructures self-assembled from a mixture system containing rod-coil block copolymers and rigid homopolymers[J]. Sci. Rep., 2015,5. doi: 10.1038/srep10137
27. [27]
  Guan Z., Wang L., Lin J.. Interaction pathways between plasma membrane and block copolymer micelles[J]. Biomacromolecules, 2017,18(3):797-807. doi: 10.1021/acs.biomac.6b01674
28. [28]
  Kremer K., Grest G. S.. Dynamics of entangled linear polymer melts:a molecular-dynamics simulation[J]. J. Chem. Phys., 1990,92(8):5057-5086. doi: 10.1063/1.458541
29. [29]
  Yeh I. C., Berkowitz M. L.. Ewald summation for systems with slab geometry[J]. J. Chem. Phys., 1999,111(7):3155-3162. doi: 10.1063/1.479595
30. [30]
  Plimpton S. J.. Fast parallel algorithms for short-range molecular dynamics[J]. J. Comput. Phys., 1995,117(1):1-19.
31. [31]
  Pathria, R. in "Statistical mechanics", 2nd ed. 2006, Elsevier, Singapore:Pte Ltd.
32. [32]
  Varghese A., Rajesh R., Vemparala S.. Aggregation of rod-like polyelectrolyte chains in the presence of monovalent counterions[J]. J. Chem. Phys., 2012,137(23)234901. doi: 10.1063/1.4771920
33. [33]
  Günther J. U., Ahrens H., Förster S., Helm C. A.. Bundle formation in polyelectrolyte brushes[J]. Phys. Rev. Lett., 2008,101(25)258303. doi: 10.1103/PhysRevLett.101.258303
34. [34]
  Guptha V. S., Hsiao P. Y.. Polyelectrolyte brushes in monovalent and multivalent salt solutions[J]. Polymer, 2014,55(12):2900-2912. doi: 10.1016/j.polymer.2014.04.035
35. [35]
  Liu L., Pincus P. A., Hyeon C.. Heterogenous morphology and dynamics of polyelectrolyte brush condensates in trivalent counterion solution[J]. Macromolecules, 2017,50(4):1579-1588. doi: 10.1021/acs.macromol.6b02685
1. [1]
  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
2. [2]
  Ying Chen , Lun Li , Guohao Han , Ren Liu , Guanghui An , Yi Zhu . Macromolecular coumarin sulfonium salt with side chain effect constructed by copolymerization strategy for free radical, cationic, and hybrid photopolymerizations. Chinese Chemical Letters, 2025, 36(7): 110458-. doi: 10.1016/j.cclet.2024.110458
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]
  Jinqi Yang , Xiaoxiang Hu , Yuanyuan Zhang , Lingyu Zhao , Chunlin Yue , Yuan Cao , Yangyang Zhang , Zhenwen Zhao . Direct observation of natural products bound to protein based on UHPLC-ESI-MS combined with molecular dynamics simulation. Chinese Chemical Letters, 2025, 36(5): 110128-. doi: 10.1016/j.cclet.2024.110128
5. [5]
  Jiao Wang , Shuang-Yan Lang , Zhen-Zhen Shen , Gui-Xian Liu , Jian-Xin Tian , Yuan Li , Rui-Zhi Liu , Rui Wen . In situ imaging of the interfacial processes manipulated by salt concentration on zinc anodes in zinc metal batteries. Chinese Chemical Letters, 2025, 36(4): 109815-. doi: 10.1016/j.cclet.2024.109815
6. [6]
  Qihang Wu , Hui Wen , Wenhai Lin , Tingting Sun , Zhigang Xie . Alkyl chain engineering of boron dipyrromethenes for efficient photodynamic antibacterial treatment. Chinese Chemical Letters, 2024, 35(12): 109692-. doi: 10.1016/j.cclet.2024.109692
7. [7]
  Huiju Cao , Lei Shi . sp¹-Hybridized linear and cyclic carbon chain. Chinese Chemical Letters, 2025, 36(4): 110466-. doi: 10.1016/j.cclet.2024.110466
8. [8]
  Bo-Ran Chang , Lin Deng , Qing-Lian Wu , Wan-Qian Guo , Hui-Ying Xue . A review: Carbon-based materials as effective additives in anaerobic fermentation, focusing on microbial chain elongation and medium chain fatty acids production. Chinese Chemical Letters, 2025, 36(7): 110411-. doi: 10.1016/j.cclet.2024.110411
9. [9]
  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
10. [10]
  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
11. [11]
  Yifei Zhang , Yuncong Xue , Laiwei Gao , Rui Liao , Feng Wang , Fei Wang . Merging non-covalent and covalent crosslinking: En route to single chain nanoparticles. Chinese Chemical Letters, 2024, 35(6): 109217-. doi: 10.1016/j.cclet.2023.109217
12. [12]
  Haoran Shi , Jiaxin Wang , Yuqin Zhu , Hongyang Li , Guodong Ju , Lanlan Zhang , Chao Wang . Highly selective α-C(sp³)-H arylation of alkenyl amides via nickel chain-walking catalysis. Chinese Chemical Letters, 2024, 35(7): 109333-. doi: 10.1016/j.cclet.2023.109333
13. [13]
  Yao HUANG , Yingshu WU , Zhichun BAO , Yue HUANG , Shangfeng TANG , Ruixue LIU , Yancheng LIU , Hong LIANG . Copper complexes of anthrahydrazone bearing pyridyl side chain: Synthesis, crystal structure, anticancer activity, and DNA binding. Chinese Journal of Inorganic Chemistry, 2025, 41(1): 213-224. doi: 10.11862/CJIC.20240359
14. [14]
  Min LUO , Xiaonan WANG , Yaqin ZHANG , Tian PANG , Fuzhi LI , Pu SHI . Porous spherical MnCo₂S₄ as high-performance electrode material for hybrid supercapacitors. Chinese Journal of Inorganic Chemistry, 2025, 41(2): 413-424. doi: 10.11862/CJIC.20240205
15. [15]
  Xueqi Zhang , Han Gao , Jianan Xu , Min Zhou . Polyelectrolyte-functionalized carbon nanocones enable rapid and accurate analysis of Ag nanoparticle colloids. Chinese Chemical Letters, 2025, 36(4): 110148-. doi: 10.1016/j.cclet.2024.110148
16. [16]
  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
17. [17]
  Yuhao Zhou , Siyuan Wu , Xiaozhe Ren , Hongjin Li , Shu Li , Tianying Yan . Effects of salt fraction on the Na⁺ transport in salt-in-ionic liquid electrolytes. Chinese Chemical Letters, 2025, 36(6): 110048-. doi: 10.1016/j.cclet.2024.110048
18. [18]
  Man Wu , Chuandong Jia . A light-powered molecular pump achieving transmembrane concentration gradient. Chinese Journal of Structural Chemistry, 2025, 44(4): 100452-100452. doi: 10.1016/j.cjsc.2024.100452
19. [19]
  Sanmei Wang , Yong Zhou , Hengxin Fang , Chunyang Nie , Chang Q Sun , Biao Wang . Constant-potential simulation of electrocatalytic N₂ reduction over atomic metal-N-graphene catalysts. Chinese Chemical Letters, 2025, 36(3): 110476-. doi: 10.1016/j.cclet.2024.110476
20. [20]
  Linping Li , Junhui Su , Yanping Qiu , Yangqin Gao , Ning Li , Lei Ge . Design and fabrication of ternary Au/Co3O4/ZnCdS spherical composite photocatalyst for facilitating efficient photocatalytic hydrogen production. Chinese Journal of Structural Chemistry, 2024, 43(12): 100472-100472. doi: 10.1016/j.cjsc.2024.100472

Get Citation

PDF

XML

Metrics

PDF Downloads(0)
Abstract views(965)
HTML views(3)

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