Acta Phys. -Chim. Sin. ›› 2011, Vol. 27 ›› Issue (02): 374-378.doi: 10.3866/PKU.WHXB20110229

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

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

MU Dan1, ZHOU Yi-Han2   

  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:2010-09-20 Revised:2010-12-07 Published:2011-01-25
  • Contact: MU Dan E-mail:mudanjlu1980@yahoo.com.cn
  • Supported by:

    The project was supported by the Science-Technology Foundation for Middle-Aged and Young Scientist of Shandong Province, China (BS2010CL048), Higher School Science & Technology Fund Planning Project of Shandong Province, China (J10LA61) and Zaozhuang Scientific and Technological Project, China (200924-2).

Abstract:

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.

Key words: Single hydrophobic polymer chain, Hydrophobic surface, Two-dimensional adsorption conformation, Scaling law

MSC2000: 

  • O641