氮化硼诱导聚乙烯分子结晶的分子动力学模拟

采用分子动力学方法(MD)研究熔体条件下聚乙烯分子在氮化硼纳米管表面和氮化硼片层表面的结晶机理。通过对聚乙烯分子结晶过程中晶体构象的演变、空间内分子分布的变化以及分子扩散特性的研究,从微观角度比较了两种结构氮化硼纳米材料对聚乙烯结晶的影响。结果表明一维结构的氮化硼纳米管诱导聚乙烯结晶的能力远高于二维片层状的氮化硼,说明纳米材料的维度影响着高分子材料的结晶性能。

Molecular Dynamics Simulation of Crystallization of Polyethylene Induced by Boron Nitride

Molecular dynamics (MD ) method was employed to study the crystallization mechanism of polyethylene (PE) molecules on the surface of boron nitride nanotubes and boron nitride thin films .By analyzing the crystal conformation of PE molecule ,the distribution of atoms and the molecular diffusion characteristics during crystallization ,it was found that the ability of boron nitride nanotubes inducing crystallization of PE was much higher than that of boron nitride film layer ,which demonstrating that the dimensions of the nanoscale materials affected the crystallization properties of polymer materials .