Recovering 3D images of polymeric nanofibers in solution through theoretical analysis and Monte-Carlo simulations of their 2D TEM images

Abstract

Nanofibers are well-known nanomaterials that are promising for many important applications. Since sample preparation for the applications usually starts from a nanofiber solution, characterization of the original conformation of nanofibers in the solution is significant because the conformation affects remarkably the behavior of nanofibers in the samples. However, the characterization is very difficult by existing methods: light scattering can only roughly evaluate the conformation in solution; cryo-TEM is laborious, time-consuming, and challenging technically, and thus difficult to study a system statistically. Herein we report a novel and reliable method to recover the 3D original image of nanofibers in solution through theoretical analysis and Monte-Carlo simulations of TEM images of the nanofibers. Firstly, six kinds of monodisperse nanofibers with the same composition and inner structure but different contour lengths were prepared by the method developed in our laboratory. Then, each kind of nanofiber deposited on the substrate of the TEM sample was measured by TEM and meanwhile simulated by the Monte Carlo method. By matching the simulation results with the TEM results, we determined information about the nanofibers including their rigidity and the interaction between the nanofibers and the substrate. Furthermore, for each kind of nanofiber, based on the information, 3D images of the nanofibers in solution can be re-constructed, and then the average gyration radius and hydrodynamic radius can be calculated, which were compared with the corresponding values measured experimentally to demonstrate the reliability of this method.