Yu Shen a, Shi-ping Ruan a, Sai-ying Ye a, et al. A STEERED MOLECULAR DYNAMICS SIMULATION ON THE ELASTIC BEHAVIOR OF ADSORBED STAR POLYMER CHAINS[J]. 2010, 28(5): 789-799.
DOI:
Yu Shen a, Shi-ping Ruan a, Sai-ying Ye a, et al. A STEERED MOLECULAR DYNAMICS SIMULATION ON THE ELASTIC BEHAVIOR OF ADSORBED STAR POLYMER CHAINS[J]. 2010, 28(5): 789-799.DOI: 10.1007/s10118-010-9144-4.
A STEERED MOLECULAR DYNAMICS SIMULATION ON THE ELASTIC BEHAVIOR OF ADSORBED STAR POLYMER CHAINS
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.
Abstract
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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