Citation: MU Dan, ZHOU Yi-Han. Molecular Dynamics Simulation of the Adsorption and Diffusion of a Single Hydrophobic Polymer Chain on a Hydrophobic Surface[J]. Acta Physico-Chimica Sinica, ;2011, 27(02): 374-378. doi: 10.3866/PKU.WHXB20110229 shu

Molecular Dynamics Simulation of the Adsorption and Diffusion of a Single Hydrophobic Polymer Chain on a Hydrophobic Surface

MU Dan ^1, ,
ZHOU Yi-Han ²

1.
1. Department of Chemistry and Chemical Engineering, Zaozhuang University, Zaozhuang 277160, Shandong Province, P. R. China;
2. Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, P. R. China

Received Date: 20 September 2010
Available Online: 5 January 2011
Fund Project: 山东省优秀中青年科学家科研奖励基金计划(BS2010CL048) (BS2010CL048)山东省教育厅高等学校科技计划项目(J10LA61) (J10LA61)枣庄市科技攻关项目(200924-2)资助项目 (200924-2)

The adsorption and diffusion of polyethylene (PE) with different degrees of polymerization (N) on a silicon (111) surface were studied by molecular dynamics simulations. The relative dielectric constant was selected to be 1 and 78 to mimic a vacuum and a solution environment, respectively. The chains were all present as two-dimensional (2D) adsorption conformation on the surface but different conformations and dynamic properties were found in the two absolutely different environments. This shows that the solvent plays an obvious role in the chain adsorption and diffusion processes on a hydrophobic surface. The relationship between the adsorption energy and the degree of polymerization follows a linear function and the average adsorption energy per segment is -0.38 kJ·mol^-1. In addition, the diffusion coefficient (D) of these chains scales with the degree of polymerization as N^-3/2.
- Single hydrophobic polymer chain,
- Hydrophobic surface,
- Two-dimensional adsorption conformation,
- Scaling law
1. [1]
  
  (1) de Gennes, P. G. Scaling Concepts in Polymer Physics; Cornell University Press: Ithaca, NY, 1979.
2. [2]
  (2) Doi, M.; Edwards, S. F. The Theory of Polymer Dynamics; Clarendon Press: Oxford, UK, 1986.
3. [3]
  (3) Mu, D.; Lu, Z. Y.; Huang, X. R.; Sun, C. C. Chem. J. Chin. Univ. 2008, 29(10), 2065.
4. [4]
  [牟丹, 吕中元, 黄旭日, 孙家钟. 高等学校化学学报, 2008, 29 (10), 2065.]
5. [5]
  (4) Esker, A. R.; Mengel, C.; Wegner, G. Science 1998, 280, 892.
6. [6]
  (5) Shiratori, S. S.; Rubner, M. F. Macromolecules 2000, 33, 4213.
7. [7]
  (6) Huck, W. T. S.; Strook, A. D.; Whiteside, G. M. Angew. Chem. Int. Edit. 2000, 39, 1058.
8. [8]
  (7) Clark, S. L.; Hammond, P. T. Adv. Mater. 1998, 10, 1515.
9. [9]
  (8) Husemann, M.; Morrison, M.; Benoit, D. Frommer, J.; Mate, C. M.; Hinsberg, W. D.; Hedrick, J. L.; Hawker, C. J. J. Am. Chem. Soc. 2000, 122, 1844.
10. [10]
  (9) Xia, Y. N.; Whitesides, G. M. Annu. Rev. Mater. Sci. 1998, 28, 153.
11. [11]
  (10) Briggman, K. A.; Stephenson, J. C.; Wallace, W. E.; Richter, L. J. J. Phys. Chem. B 2001, 105, 2785.
12. [12]
  (11) Sukhishvili, S. A.; Chen, Y.; Müller, J. D.; Gratton, E.; Schweizer, K. S.; Granick, S. Macromolecules 2002, 35, 1776.
13. [13]
  (12) Zhao, J.; Granick, S. J. Am. Chem. Soc. 2004, 126, 6242.
14. [14]
  (13) Maier, B.; Rädler, J. O. Phys. Rev. Lett. 1999, 82, 1911.
15. [15]
  (14) Maier, B.; Rädler, J. O. Macromolecules 2000, 33, 7185.
16. [16]
  (15) Milchev, A.; Binder, K. Macromolecules 1996, 29, 343.
17. [17]
  (16) Azuma, R.; Takayama, H. J. Chem. Phys. 1999, 111, 8666.
18. [18]
  (17) Falck, E.; Punkkinen, O.; Vattulainen, I.; Ala-Nissila, T. Phys. Rev. E 2003, 68, 050102
19. [19]
  (18) Sun, H. J. Phys. Chem. B 1998, 102, 7338.
20. [20]
  (19) Sun, H.; Ren, P.; Fried, J. R. Comput. Theor. Polym. Sci. 1998, 8, 229.
21. [21]
  (20) Rigby, D.; Sun, H.; Eichinger, B. E. Polym. Int. 1997, 44, 311.
22. [22]
  (21) Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids; Clarendon: Oxford, UK, 1987.
23. [23]
  (22) Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; Dinola, A.; Haak, J. R. J. Chem. Phys. 1984, 81, 3684.
24. [24]
  (23) Mu, D.; Huang, X. R.; Sun, C. C. Molecular Simulation 2008, 34(6), 611.
25. [25]
  (24) Wang, X. L.; Lu, Z. Y.; Li, Z. S.; Sun, C. C. J. Phys. Chem. B 2005, 109, 17644.
26. [26]
  (25) Raffaini, G.; Ganazzoli, F. Langmuir 2004, 20, 3371.
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