Single-Chain Conformational Characteristics of Comb-Like Polyelectrolytes: Molecular Dynamics Simulation Study

다국어 초록 (Multilingual Abstract)

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 (R g) 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 R g 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).

참고문헌 (Reference)

1 S. Emamyari, 43 : 143-, 2014

2 I. M. Lifshitz, 50 : 683-, 1978

3 H. J. Limbach, 174 : 704-, 2006

4 M. Ghelichi, 120 : 2859-, 2016

5 P. Pincus, 24 : 2912-, 1991

6 T. Phenrat, 10 : 795-, 2008

7 M. Shahinpoor, 7 : R15-, 1998

8 M. Shahinpoor, 13 : 1362-, 2004

9 M. Shahinpoor, 9 : 543-, 2000

10 T. Mirfakhrai, 10 : 30-, 2007

11 A. V. Dobrynin, 84 : 3101-, 2000

12 A. V. Dobrynin, 34 : 1964-, 2001

13 M. Ullner, 35 : 1437-, 2002

14 H. J. Limbach, 147 : 321-, 2002

15 S. Liu, 119 : 1813-, 2003

16 M. Schönhoff, 15 : R1781-, 2003

17 A. V. Dobrynin, 30 : 1049-, 2005

18 H. Fazli, 76 : 041801-, 2007

19 A. V. Dobrynin, 13 : 376-, 2008

20 H. Fazli, 21 : 424111-, 2009

21 M. Turesson, 27 : 13572-, 2011

22 S. Das, 11 : 8550-, 2015

23 A. Brunet, 48 : 3641-, 2015

24 T. A. Waigh, 2 : 57-, 2010

25 V. V. Vasilevskaya, 36 : 10103-, 2003

26 S. Zhang, 90 : 3334-, 1993

27 S. Emamyari, 10 : 4248-, 2014

28 Y. Hong, 4 : 1433-, 2003

29 S. Jun, 87 : 1249-, 2004

30 H. Yang, 129 : 12200-, 2007

31 S. Emamyari, 44 : 263-, 2015

32 Y. Rouault, 29 : 2605-, 1996

33 Y. Rouault, 7 : 359-, 1998

34 K. Shiokawa, 111 : 8165-, 1999

35 A. Jabbarzadeh, 36 : 5020-, 2003

36 E. Y. Kramarenko, 122 : 084902-, 2005

37 O. Borodin, 40 : 1252-, 2007

38 P. Košovan, 111 : 8605-, 2007

39 H. Qi, 112 : 10841-, 2008

40 L. -T. Yan, 25 : 3808-, 2009

41 P. Košovan, 42 : 6748-, 2009

42 J. -M. Y. Carrillo, 26 : 18374-, 2010

43 K. Tong, 112 : 2176-, 2014

44 F. Dalas, 67 : 21-, 2015

45 M. Rubinstein, "Polymer Physics" Oxford University Press 2003

46 H. Dautzenberg, "Polyelectrolytes, Formation, Characterization and Applications" Hanser Publishers 1994

47 B. Alberts, "Molecular Biology of the Cell" Garland Science 2002

48 J.-L. Barrat, "Advances in Chemical Physics: Polymeric Systems" John Wiley & Sons, Inc. 1996