Citation: Yu Shen a, Shi-ping Ruan a, Sai-ying Ye a, Ting-ting Sun b, Jian-zhong Wang a. A STEERED MOLECULAR DYNAMICS SIMULATION ON THE ELASTIC BEHAVIOR OF ADSORBED STAR POLYMER CHAINS[J]. Chinese Journal of Polymer Science, ;2010, 28(5): 789-799. doi: 10.1007/s10118-010-9144-4 shu

A STEERED MOLECULAR DYNAMICS SIMULATION ON THE ELASTIC BEHAVIOR OF ADSORBED STAR POLYMER CHAINS

Received Date: 23 October 2009
Revised Date: 21 December 2009

Elastic behavior of 4-branched star polymer chain with different chain length N adsorbed on attractive surface is investigated using steered molecular dynamics (SMD) simulation method based on the united-atom (UA) model for branched alkanes. The simulation is realized by pulling up the chain via a linear spring with a constant velocity v = 0.005 nm/ps. At the beginning, the chain lies extensionally on adsorbed surface and suffers continuous deformations during the tensile process. Statistical parameters as mean-square radii of gyration S2xy, S2z, shape factor δ, describing the conformational changes, sectional density den which gives the states of the chain, and average surface attractive energy Ua, average total energy U, average force f probed by the spring, which characterize the thermodynamic properties, are calculated in the stimulant process. Remarkably, distinguishing from the case in linear chains that there only exists one long plateau in the curve of f , the force plateau in our study for star chains is multiple, denoting different steps of desorption, and this agrees well with the experimental results in essence. We find during the tensile process, there are three characteristic distances Zc, Zt and Z0 from the attractive surface, and these values vary with N. When Z = Zc, the chain is stripped from the surface, but due to the form of wall-monomer interaction, the surface retains weak influence on the chain till Z = Zc. From Z = Zt, parameters Ua, U and f respectively reach a stable value, while the shape and the size of the chain still need adjustments after Zt till Z0 to reach their equilibrium states. Specifically, for short chain of N = 41, Zt and Z0 are incorporated. These results may help us to deepen the knowledge about the elastic behavior of adsorbed star polymer chains.
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