Brownian Dynamics Simulations of Rigid Polyelectrolyte Chains Grafting to Spherical Colloid

Qing-Hai Hao; Zhen Zheng; Gang Xia; Hong-Ge Tan

doi:10.1007/s10118-018-2042-x

Your Location：

Home >

Browse articles >

Brownian Dynamics Simulations of Rigid Polyelectrolyte Chains Grafting to Spherical Colloid

Articles | Updated：2021-02-18

- Brownian Dynamics Simulations of Rigid Polyelectrolyte Chains Grafting to Spherical Colloid
- Brownian Dynamics Simulations of Rigid Polyelectrolyte Chains Grafting to Spherical Colloid
- Chinese Journal of Polymer Science 2018年36卷第6期页码：791-798
- Affiliations：
  
  College of Science, Civil Aviation University of China, Tianjin 300300, China
- Author bio：
  
  Qing-Hai Hao, E-mail qhhao@cauc.edu.cn (Q.H.H.)
  Hong-Ge Tan, E-mail hgtan@cauc.edu.cn (H.G.T.)
- Funds：
- DOI：10.1007/s10118-018-2042-x
  中图分类号：
- 收稿：2017-08-11，
  
  录用：2017-9-11，
  
  网络首发：2018-01-15，
  
  纸质出版：2018-06
- Accepted：
Scan QR Code
Qing-Hai Hao, Zhen Zheng, Gang Xia, 等. Brownian Dynamics Simulations of Rigid Polyelectrolyte Chains Grafting to Spherical Colloid[J]. Chinese Journal of Polymer Science, 2018,36(6):791-798.

Qing-Hai Hao, Zhen Zheng, Gang Xia, et al. Brownian Dynamics Simulations of Rigid Polyelectrolyte Chains Grafting to Spherical Colloid[J]. Chinese Journal of Polymer Science, 2018, 36(6): 791-798.
Qing-Hai Hao, Zhen Zheng, Gang Xia, 等. 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.

Qing-Hai Hao, Zhen Zheng, Gang Xia, et al. 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.

摘要

Abstract

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.

关键词

Keywords

references

P. Pincus . Colloid stabilization with grafted polyelectrolyte brushes . Macromolecules , 1991 . 24 ( 10 ): 2912 - 2919 . DOI: 10.1021/ma00010a043 http://doi.org/10.1021/ma00010a043 .

T. Kreer . Polymer-brush lubrication:a review of recent theoretical advances . Soft Matter , 2016 . 12 ( 15 ): 3479 - 3501 . DOI: 10.1039/C5SM02919H http://doi.org/10.1039/C5SM02919H .

B. Li , B. Yu , X. L. Wang , F. Guo , F. Zhou . Correlation between conformation change of polyelectrolyte brushes and lubrication . Chinese J. Polym. Sci. , 2015 . 33 ( 1 ): 163 - 172 . DOI: 10.1007/s10118-015-1564-8 http://doi.org/10.1007/s10118-015-1564-8 .

M. Motornov , T. K. Tam , M. Pita , I. Tokarev , E. Katz , S. Minko . Switchable selectivity for gating ion transport with mixed polyelectrolyte brushes:approaching 'smart' drug delivery systems . Nanotechnology , 2009 . 20 ( 43 ): 434006 DOI: 10.1088/0957-4484/20/43/434006 http://doi.org/10.1088/0957-4484/20/43/434006 .

M. A. C. Stuart , W. T. S. Huck , J. Genzer , M. Muller , C. Ober , M. Stamm , G. B. Sukhorukov , I. Szleifer , V. V. Tsukruk , M. Urban , F. Winnik , S. Zauscher , I. Luzinov , S. Minko . Emerging applications of stimuli-responsive polymer materials . Nat. Mater. , 2010 . 9 ( 2 ): 101 - 113 . DOI: 10.1038/nmat2614 http://doi.org/10.1038/nmat2614 .

K. Binder , A. Milchev . Polymer brushes on flat and curved surfaces:How computer simulations can help to test theories and to interpret experiments . J. Polym. Sci., Part B:Polym. Phys. , 2012 . 50 ( 50 ): 1515 - 1555 . http://doi.wiley.com/10.1002/polb.23168 http://doi.wiley.com/10.1002/polb.23168 , .

S. Das , M. Banik , G. Chen , S. Sinhaa , R. Mukherjeeb . Polyelectrolyte brushes:theory, modelling, synthesis and applications . Soft Matter , 2015 . 11 ( 44 ): 8550 - 8583 . DOI: 10.1039/C5SM01962A http://doi.org/10.1039/C5SM01962A .

X. Yu , W. Wang , L. Li , X. Guo , Z. Zhou , F. Wang . Analysis of spherical polyelectrolyte brushes by small angle X-ray scattering . Chinese J. Polym. Sci. , 2014 . 32 ( 6 ): 778 - 785 . DOI: 10.1007/s10118-014-1456-3 http://doi.org/10.1007/s10118-014-1456-3 .

J. D. Willott , T. J. Murdoch , G. B. Webber , E. J. Wanless . Physicochemical behaviour of cationic polyelectrolyte brushes . Prog. Polym. Sci. , 2017 . 64 52 - 75 . DOI: 10.1016/j.progpolymsci.2016.09.010 http://doi.org/10.1016/j.progpolymsci.2016.09.010 .

P. Guenoun , F. Muller , M. Delsanti , L. Auvray , Y. J. Chen , J. W. Mays , M. Tirrell . Rodlike behavior of polyelectrolyte brushes . Phys. Rev. Lett. , 1998 . 81 ( 18 ): 3872 - 3875 . DOI: 10.1103/PhysRevLett.81.3872 http://doi.org/10.1103/PhysRevLett.81.3872 .

G. Shen , N. Tercero , M. A. Gaspar , B. Varughese , K. Shepard , R. Levicky . Charging behavior of single-stranded DNA polyelectrolyte brushes . J. Am. Chem. Soc. , 2006 . 128 ( 26 ): 8427 - 8433 . DOI: 10.1021/ja0571500 http://doi.org/10.1021/ja0571500 .

K. Kegler , M. Salomo , F. Kremer . Forces of interaction between DNA-grafted colloids:an optical tweezer measurement . Phys. Rev. Lett. , 2007 . 98 ( 5 ): 058304 DOI: 10.1103/PhysRevLett.98.058304 http://doi.org/10.1103/PhysRevLett.98.058304 .

H. Fazli , R. Golestanian , P.L. Hansen , M. R. Kolahchi . Rod-like polyelectrolyte brushes with mono and multivalent counterions . Europhys. Lett. , 2006 . 73 ( 3 ): 429 - 435 . DOI: 10.1209/epl/i2005-10396-3 http://doi.org/10.1209/epl/i2005-10396-3 .

C. N. Likos , R. Blaak , A. Wynveen . Computer simulations of polyelectrolyte stars and brushes . J. Phys.:Condens. Matter , 2008 . 20 ( 49 ): 494221 DOI: 10.1088/0953-8984/20/49/494221 http://doi.org/10.1088/0953-8984/20/49/494221 .

A. Wynveen , C. N. Likos . Interactions between planar stiff polyelectrolyte brushes . Phys. Rev. E , 2009 . 80 ( 1 ): 010801 DOI: 10.1103/PhysRevE.80.010801 http://doi.org/10.1103/PhysRevE.80.010801 .

A. Wynveen , C. N. Likos . Interactions between planar polyelectrolyte brushes:effects of stiffness and salt . Soft Matter , 2010 . 6 ( 1 ): 163 - 171 . DOI: 10.1039/B919808C http://doi.org/10.1039/B919808C .

Q. Q. Cao , C. C. Zuo , L. J. Li . Molecular dynamics simulations of end-grafted centipede-like polymers with stiff charged side chains . Eur. Phys. J. E , 2010 . 32 ( 1 ): 1 - 12 . DOI: 10.1140/epje/i2010-10585-3 http://doi.org/10.1140/epje/i2010-10585-3 .

Q. Q. Cao , C. C. Zuo , L. J. Li , G. Yan . Effects of chain stiffness and salt concentration on responses of polyelectrolyte brushes under external electric field . Biomicrofluidics , 2011 . 5 ( 4 ): DOI: 10.1063/1.3672190 http://doi.org/10.1063/1.3672190 .

Q. Q. Cao , H. You . Polyampholyte brushes grafted on the surface of a spherical cavity:effect of the charged monomer sequence, grafting density, and chain stiffness . Langmuir , 2015 . 31 ( 23 ): 6375 - 6384 . DOI: 10.1021/acs.langmuir.5b01190 http://doi.org/10.1021/acs.langmuir.5b01190 .

O. Lieleg , K. M. Schmoller , C. J. Cyron , Y. Luan , W. A. Wall , A. R. Bausch . Structural polymorphism in heterogeneous cytoskeletal networks . Soft Matter , 2009 . 5 ( 9 ): 1796 - 1803 . DOI: 10.1039/b814555p http://doi.org/10.1039/b814555p .

Z. Wang , M. P. Sheetz . The C-terminus of tubulin increases cytoplasmic dynein and kinesin processivity . Biophys. J. , 2000 . 78 ( 4 ): 1955 - 1964 . DOI: 10.1016/S0006-3495(00)76743-9 http://doi.org/10.1016/S0006-3495(00)76743-9 .

H. Fazli , S. Mohammadinejad , R. Golestanian . Salt-induced aggregation of stiff polyelectrolytes . J. Phys.:Condens. Matter , 2009 . 21 ( 42 ): 424111 DOI: 10.1088/0953-8984/21/42/424111 http://doi.org/10.1088/0953-8984/21/42/424111 .

M. Sayar , C. Holm . Equilibrium polyelectrolyte bundles with different multivalent counterion concentrations . Phys. Rev. E , 2010 . 82 ( 3 ): 031901 DOI: 10.1103/PhysRevE.82.031901 http://doi.org/10.1103/PhysRevE.82.031901 .

A. M. Tom , R. Rajesh , S. Vemparala . Aggregation dynamics of rigid polyelectrolytes . J. Chem. Phys. , 2016 . 144 ( 3 ): DOI: 10.1063/1.4939870 http://doi.org/10.1063/1.4939870 .

Y. Li , T. Jiang , L. Wang , S. Lin , J. Lin . Self-assembly of rod-coil-rod triblock copolymers:a route toward hierarchical liquid crystalline structures . Polymer , 2016 . ( 103 ): 64 - 72 . http://linkinghub.elsevier.com/retrieve/pii/S0032386116308278 http://linkinghub.elsevier.com/retrieve/pii/S0032386116308278 , .

Y. Li , T. Jiang , S. Lin , J. Lin , C. Cai , X. Zhu . Hierarchical nanostructures self-assembled from a mixture system containing rod-coil block copolymers and rigid homopolymers . Sci. Rep. , 2015 . 5 DOI: 10.1038/srep10137 http://doi.org/10.1038/srep10137 .

Z. Guan , L. Wang , J. Lin . Interaction pathways between plasma membrane and block copolymer micelles . Biomacromolecules , 2017 . 18 ( 3 ): 797 - 807 . DOI: 10.1021/acs.biomac.6b01674 http://doi.org/10.1021/acs.biomac.6b01674 .

K. Kremer , G. S. Grest . Dynamics of entangled linear polymer melts:a molecular-dynamics simulation . J. Chem. Phys. , 1990 . 92 ( 8 ): 5057 - 5086 . DOI: 10.1063/1.458541 http://doi.org/10.1063/1.458541 .

I. C. Yeh , M. L. Berkowitz . Ewald summation for systems with slab geometry . J. Chem. Phys. , 1999 . 111 ( 7 ): 3155 - 3162 . DOI: 10.1063/1.479595 http://doi.org/10.1063/1.479595 .

S. J. Plimpton . Fast parallel algorithms for short-range molecular dynamics . J. Comput. Phys. , 1995 . 117 ( 1 ): 1 - 19 . http://linkinghub.elsevier.com/retrieve/pii/S0032386116308278 http://linkinghub.elsevier.com/retrieve/pii/S0032386116308278 , .

R. Pathria . in "Statistical mechanics", 2nd ed , : Elsevier, Singapore Pte Ltd , 2006 .

A. Varghese , R. Rajesh , S. Vemparala . Aggregation of rod-like polyelectrolyte chains in the presence of monovalent counterions . J. Chem. Phys. , 2012 . 137 ( 23 ): 234901 DOI: 10.1063/1.4771920 http://doi.org/10.1063/1.4771920 .

J. U. Günther , H. Ahrens , S. Förster , C. A. Helm . Bundle formation in polyelectrolyte brushes . Phys. Rev. Lett. , 2008 . 101 ( 25 ): 258303 DOI: 10.1103/PhysRevLett.101.258303 http://doi.org/10.1103/PhysRevLett.101.258303 .

V. S. Guptha , P. Y. Hsiao . Polyelectrolyte brushes in monovalent and multivalent salt solutions . Polymer , 2014 . 55 ( 12 ): 2900 - 2912 . DOI: 10.1016/j.polymer.2014.04.035 http://doi.org/10.1016/j.polymer.2014.04.035 .

L. Liu , P. A. Pincus , C. Hyeon . Heterogenous morphology and dynamics of polyelectrolyte brush condensates in trivalent counterion solution . Macromolecules , 2017 . 50 ( 4 ): 1579 - 1588 . DOI: 10.1021/acs.macromol.6b02685 http://doi.org/10.1021/acs.macromol.6b02685 .

浏览量

Downloads

CSCD

文章被引用时，请邮件提醒。

Submit

工具集

关联资源

Spherical Polyelectrolyte Brush Nanoreactor: Preparation of Hollow TiO2 Nanospheres and Characterization by Small Angle X-Ray Scattering

SYNTHESIS OF THERMO- AND pH-SENSITIVE POLYELECTROLYTE BRUSHES BY COMBINING THERMO-CONTROLLED EMULSION POLYMERIZATION AND PHOTO-EMULSION POLYMERIZATION

Optically Active Helical Poly(phenyl isocyanide)s Bearing Achiral Benzanilide Pendants: from Controlled Synthesis to Enantioseparation Application

Special Topic: Chirality in Polymers

2026-9 Contents