Results of research on a nanofiber membrane prepared by electrospinning of polyvinylidene fluoride (PVDF) were described in article published in the international journal Polymer Testing. Cerium dioxide (CeO2) nanoparticles having catalytic properties were anchored on PVDF nanofibers in the membrane. The PVDF nanofibers were found to be significantly flat. This flatness is due to the layered arrangement of PVDF chains. The problem solved by molecular modeling was the suitability of this dominant layered plane for anchoring CeO2 nanoparticles and their crystallographic orientation. The modeling has shown that the nanoparticles are not only anchored to the layered plane very strongly but that they are anchored in catalytically advantageous orientations, which makes the PVDF/CeO2 membrane a promising material for practical use. The molecular modeling strategy described in the article is universal and can be used to study different nanoparticles on different nanofibers.
The published article is the result of cooperation between researchers from the Nanotechnology Centre, the ENET Centre and the Institute of Environmental Technologies at VŠB-TUO, the Faculty of Science and the Faculty of the Environment at J. E. Purkyně University in Ústí nad Labem, and the Institute of Inorganic Chemistry and the Institute of Microbiology of the Czech Academy of Sciences. Molecular modeling was performed by co-authors from the Laboratory of Molecular Simulations and Functional Nanostructures at the Nanotechnology Centre.