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采用粗粒化模型,应用分子动力学方法研究了单个纳米粒子对聚合物结晶行为的影响.通过改变纳米粒子与聚合物单体之间作用方式(吸引作用或排斥作用)、纳米粒子与聚合物单体之间作用强度和聚合物分子链的长度,计算整个系统和局部区域的有序参数,研究了三个不同因素下纳米粒子对聚合物结晶行为的不同影响.研究表明,在聚合物基体中添加单个纳米粒子,纳米粒子对整个系统的结晶影响不明显,但是纳米粒子对其周围聚合物单体的结晶存在局部强化作用.当纳米粒子与聚合物单体之间为吸引作用且作用强度较大时,纳米粒子对聚合物结晶表现出明显的局部强化作用,聚合物分子链长度也有着一定的影响,在较大吸引作用强度下,长链样本比短链样本有着更为显著的局部强化作用.
The effects of single nanoparticles on the crystallization behavior of polymers were investigated by using the molecular dynamics method with a coarse-grained model. By changing the mode of action (attraction or repulsion) between the nanoparticles and the polymer, the interaction between the nanoparticles and the polymer The interaction between monomers and the length of polymer chain, the order parameters of the whole system and the local area are calculated, and the different influence of nanoparticles on the crystallization behavior of polymer under three different factors is studied.The results show that in the polymer matrix , The effect of nano-particles on the crystallization of the whole system is not obvious, but the nano-particles have a local strengthening effect on the crystallization of the polymer monomers around them. When the interaction between the nano-particles and the polymer monomer is attractive and the intensity of action When larger, the nano-particles show obvious local strengthening effect on the polymer crystallization, and the length of the polymer chain also has a certain influence. Under the large attraction strength, the long-chain sample has a more prominent part than the short-chain sample Strengthen the role.