화학공학소재연구정보센터
홈 로그인 로그아웃 연락처 사이트맵
Macromolecular Research, Vol.27, No.1, 14-24, January, 2019
DOI10.1007/s13233-019-7010-y  Export Citation
Single-Chain Conformational Characteristics of Comb-Like Polyelectrolytes: Molecular Dynamics Simulation Study
Soheila Emamyari1, †, and Hossein Fazli1, 2
  • 1Department of Physics, Institute for Advanced Studies in Basic Sciences (IASBS), Zanjan 45137-66731, Iran
  • 2Department of Biological Sciences, Institute for Advanced Studies in Basic Sciences (IASBS), Zanjan 45137-66731, Iran
E-mail:
The single-chain conformation of a model comb polyelectrolyte, in which the electric charges are located on the last monomer of side chains, has been studied using molecular dynamics simulations. The model chain has a hydrophobic backbone and hydrophilic side chains. The influence of parameters such as the length of backbone and side chains, the grafting density of side chains, flexibility of the chain and different strengths of backbone hydrophobicity have been investigated. At high grafting density of side chains, a transition from turn to pearl-necklace and finally to globular conformation is observed by increasing the hydrophobicity. Radius of gyration (Rg) of the backbone depends linearly on the number of backbone monomers at low values of the backbone hydrophobicity, but at high values of the backbone hydrophobicity, because of the appearance of turn-like segments between successive globular sections in the pearl-necklace structure, the scaling exponent of Rg versus N is larger. Also, the chain flexibility affects the backbone conformation significantly. The increase of the persistence length leads to the appearance of the folded and then the extended conformations. In addition to the statistical properties of the chains, the investigation of the relaxation of the chains conformation shows that, the backbone takes almost its final conformation in the early time steps of the simulation for all conditions. It means that the relaxation time of the chain is relatively short (fast relaxation).
Keywords:comb-like polyelectrolyte;single-chain conformation;molecular dynamics simulation;radius of gyration
  1. Barrat JL, Joanny JF, in Advances in Chemical Physics: Polymeric Systems, John Wiley & Sons, Inc., Vol. 94, pp 1-66. 1996.
  2. Dautzenberg H, Polyelectrolytes, Formation, Characterization and Applications, Hanser Publishers: Munich, Germany, 1994.
  3. Pincus P, Macromolecules, 24, 2912 (1991)
  4. Phenrat T, Saleh N, Sirk K, Kim HJ, Tilton RD, Lowry GV, J. Nanopart. Res., 10, 795 (2008)
  5. Shahinpoor M, Bar-Cohen Y, Simpson JO, Smith J, Smart Mater. Struct., 7, R15 (1998)
  6. Shahinpoor M, Kim KJ, Smart Mater. Struct., 13, 1362 (2004)
  7. Shahinpoor M, Kim KJ, Smart Mater. Struct., 9, 543 (2000)
  8. Mirfakhrai T, Madden JDW, Baughman RH, Mater. Today, 10, 30 (2007)
  9. Dobrynin AV, Deshkovski A, Rubinstein M, Phys. Rev. Lett., 84, 3101 (2000)
  10. Dobrynin AV, Rubinstein M, Macromolecules, 34(6), 1964 (2001)
  11. Ullner M, Woodward CE, Macromolecules, 35(4), 1437 (2002)
  12. Limbach HJ, Holm C, Comput. Phys. Commun., 147, 321 (2002)
  13. Liu S, Ghosh K, Muthukumar M, J. Chem. Phys., 119(3), 1813 (2003)
  14. Schonhoff M, J. Phys. Condens. Matter, 15, R1781 (2003)
  15. Dobrynin AV, Rubinstein M, Prog. Polym. Sci, 30, 1049 (2005)
  16. Fazli H, Golestanian R, Phys. Rev. E, 76, 041801 (2007)
  17. Dobrynin AV, Curr. Opin. Colloid Interface Sci., 13, 376 (2008)
  18. Fazli H, Mohammadinejad S, Golestanian R, J. Phys. Condens. Matter, 21, 424111 (2009)
  19. Turesson M, Labbez C, Nonat A, Langmuir, 27(22), 13572 (2011)
  20. Das S, Banik M, Chen G, Sinha S, Mukherjee R, Soft Matter, 11, 8550 (2015)
  21. Brunet A, Tardin C, Salome L, Rousseau P, Destainville N, Manghi M, Macromolecules, 48(11), 3641 (2015)
  22. Alberts B, Johnson A, Lewis J, Raff M, Roberts K, Walter P, Molecular Biology of the Cell, Garland Science, New York, 2002.
  23. Waigh TA, Papagiannopoulos A, Polymers, 2, 57 (2010)
  24. Emamyari S, Fazli H, Eur. Biophys. J., 43, 143 (2014)
  25. Zhang S, Holmes T, Lockshin C, Rich A, Proc. Natl. Acad. Sci. U.S.A., 90, 3334 (1993)
  26. Emamyari S, Fazli H, Soft Matter, 10, 4248 (2014)
  27. Hong YS, Legge RL, Zhang S, Chen P, Biomacromolecules, 4(5), 1433 (2003)
  28. Jun S, Hong Y, Imamura H, Ha BY, Bechhoefer J, Chen P, Biophys. J., 87, 1249 (2004)
  29. Yang H, Fung SY, Pritzker M, Chen P, J. Am. Chem. Soc., 129(40), 12200 (2007)
  30. Emamyari S, Kargar F, Sheikh-hasani V, Emadi S, Fazli H, Eur. Biophys. J., 44, 263 (2015)
  31. Rouault Y, Borisov OV, Macromolecules, 29(7), 2605 (1996)
  32. Rouault Y, Macromol. Theory Simul., 7, 359 (1998)
  33. Shiokawa K, Itoh K, Nemoto N, J. Chem. Phys., 111(17), 8165 (1999)
  34. Jabbarzadeh A, Atkinson JD, Tanner RI, Macromolecules, 36(13), 5020 (2003)
  35. Kramarenko EY, Pevnaya OS, Khokhlov AR, J. Chem. Phys., 122, 084902 (2005)
  36. Borodin O, Smith GD, Macromolecules, 40(4), 1252 (2007)
  37. Kosovan P, Limpouchova Z, Prochazka K, J. Phys. Chem. B, 111(29), 8605 (2007)
  38. Qi HF, Zhong CL, J. Phys. Chem. B, 112(35), 10841 (2008)
  39. Yan LT, Zhang XJ, Langmuir, 25(6), 3808 (2009)
  40. Kosovan P, Kuldova J, Limpouchova Z, Prochazka K, Zhulina EB, Borisov OV, Macromolecules, 42(17), 6748 (2009)
  41. Carrillo JMY, Dobrynin AV, Langmuir, 26(23), 18374 (2010)
  42. Tong K, Song X, Sun S, Xu Y, Yu J, Mol. Phys., 112, 2176 (2014)
  43. Dalas F, Nonat A, Pourchet S, Mosquet M, Rinaldi D, Sabio S, Cem. Concr. Res., 67, 21 (2015)
  44. Ghelichi M, Eikerling MH, J. Phys. Chem. B, 120(10), 2859 (2016)
  45. Limbach HJ, Arnold A, Mann BA, Holm C, Comput. Phys. Commun., 174, 704 (2006)
  46. Rubinstein M, Colby RH, Polymer Physics, Oxford University Press, New York, United States, 2003.
  47. Lifshitz IM, Grosberg AY, Khokhlov AR, Rev. Mod. Phys., 50, 683 (1978)
  48. Vasilevskaya VV, Khalatur PG, Khokhlov AR, Macromolecules, 36(26), 10103 (2003)