富勒烯在聚乙烯薄膜中的分散性研究

Dispersion of fullerene nanoparticles in polyethylene films

利用分子动力学方法,对纳米富勒烯/聚乙烯复合薄膜体系进行了模拟,分析了薄膜的空间限制作用、挤压作用以及薄膜变形速率对纳米粒子在聚乙烯薄膜中分散性的影响.结果表明,纳米复合薄膜的空间限制作用阻碍了纳米富勒烯的分散;对薄膜施加单向压力,纳米粒子受到的挤压作用可以促进纳米富勒烯的分散;在挤压变形量相同的条件下,薄膜变形的速率越小,纳米富勒烯的分散效果越好.当薄膜变形速率减小到一定程度时,富勒烯的分散效果能够接近其与聚合物本体进行复合的情形.

Molecular dynamics simulations were carried out to investigate the dispersion of fullerene nanoparticles in polyethylene films.The influence of the spatial confinement,pressing,deformation rate on the dispersion of nanoparticles in the polyethylene film was analyzed.The obtained results indicate that the spatial confinement of the film hinders the dispersion of the C60 nanoparticles.With an axial pressing on the film,the compression on the nanoparticle aggregate is able to enhance the dispersion of nanoparticles in the film.With a fixed deformation amount in the zdirection,reducing the deformation rate would give rise to better nanoparticle dispersion in the film.When the deformation slows to an adequately small rate,the dispersion of the fullerene nanoparticles would approach to that in the bulk material of polyethylene.