With the goal of elucidating the structure of polyvinylidene difluoride (PVDF) nanofibers, all-atom molecular dynamics simulations were performed, and the results were compared with structures observed in high resolution transmission electron microscopy (TEM) at the molecular level. Simulation shows that the stability of the β-phase component in a PVDF nanofiber is influenced by the diameter of the nanofiber. In unstretched ultra-thin nanofibers, the β phase is readily transformed into a paraelectric phase. During the TEM imaging process, chain scission due to irradiation can accelerate this process. This transformation illuminates the spindle formation and serpentine motion of molecular segments observed by Zhong et al. (Polymer, 54, 2013, 3745–3756) in irradiated PVDF nanofibers. From a comparison between simulated and experimental TEM images it was possible to identify numerous features that are useful in unveiling inherent structures of PVDF nanofibers. These include the orientations of elongated dots with respect to the chain axis; kinks along the chain profile; varying sizes, shapes, and brightness of dots; and distances between dots. This information allows one to distinguish image of short chain segments having a conformation approximating the α phase from those approximating the β phase.

为了阐明聚偏二氟乙烯（PVDF）纳米纤维的结构，进行了全原子分子动力学模拟，并将结果与​​在分子水平上在高分辨率透射电子显微镜（TEM）中观察到的结构进行了比较。仿真表明，PVDF纳米纤维中β相成分的稳定性受纳米纤维直径的影响。在未拉伸的超薄纳米纤维中，β相很容易转变为顺电相。在TEM成像过程中，由于辐照引起的断链会加速该过程。这种转变阐明了钟等人观察到的分子片段的纺锤体形成和蛇形运动。（聚合物，54岁，2013，3745–3756）。通过模拟和实验TEM图像之间的比较，可以确定许多有助于揭示PVDF纳米纤维固有结构的特征。这些包括细长点相对于链轴的方向；沿链条轮廓扭结；点的大小，形状和亮度变化；点之间的距离。该信息允许人们区分具有近似于α相的构象的短链片段的图像和近似于β相的构象的短链片段的图像。