For the relaxation of a highly stretched single polymer chain in dilute solutions of various solvent quali-ties,the relaxation dynamics was investigated through the methods of analytical theory and molecular dynamics(MD)simulation.To facilitate the comparison,the equilibrium and non-equilibrium routes were employed in the simula-tions,where the equilibrium route is performed by using the self-correlation function of related physical quantities.The reason for using the non-equilibrium route is that it is directly related to many practical processes,and the dynamic evolution of the scaling behavior between the relaxation time and normal modes can be present clearly.Consequently,it is found that at the initial stage of relaxation,some physical quantities would be influenced by the non-equilibrium initial state of the polymer chain,while after a certain time,the relaxation dynamics is consistent with that predicted the equilibrium state.Meanwhile,the two routes showed the same scaling behavior between the longest relaxation time and chain length.The non-equilibrium route is therefore helpful to investigate the whole relaxation process of a polymer chain,thereby giving more information of structure-property.It is expected that such an effort can provide some useful clues to pertinent topics.
关键词
高分子单链/弛豫动力学/简正模式/弛豫时间
Key words
Single polymer chain/Relaxation dynamics/Normal mode/Relaxation time
维普
万方数据