Monte Carlo模拟方法研究管道受限对高分子链缠结的影响

采用基于格子模型的Monte Carlo模拟方法,考察了链长分别为30和250的线形高分子在管道内受限状态下的尺寸及扩散性质.结果表明,当线形高分子的链长低于其缠结链长时,其受限条件下高分子的性质随受限程度的变化而单调变化;而当线形高分子的链长大于缠结链长时,高分子的性质表现出非单调性,进而说明受限具有一定程度的解缠结...

MONTE CARLO STUDIES OF THE CONFINEMENT EFFECTS ON THE ENTANGLEMENT OF POLYMER CHAINS

Based on lattice model Monte Carlo simulations were carried out to investigate the influence of channel confinement on the properties of entangled(Linear-250) and disentangled(Linear-30) linear polymers with different sizes of channel.It is found that the molecular size of both Linear-30 and Linear-250 monotonously decreases with decreasing the channel size,i.e.channel confinement has similar influence on the static properties of linear chains whether they are entangled or not.As for the dynamical properties,the diffusion coefficient of Linear-30 decreases with decreasing channel size;while that of Linear-250 first increases and then decreases,which implies that the confinement will help to untangle the linear chains.Furthermore,the single target ring(which can be regarded as a test chain) in the matrix of confined Linear-30 and Linear-250 systems is also studied.The static properties of the target ring do not show clear change for these two systems;however,the diffusion coefficients of Z direction of ring in the entangled linear matrix show great difference from that of the disentangled one.This is a further evidence for the untangle effect of confinement.