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
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