Multi-step mechanism of carbonization in templated polyacrylonitrile derived fibers: ReaxFF model uncovers origins of graphite alignment

摘要: Understanding the atomistic mechanisms of carbon structure formation during templated multi-step carbonization is very important for further optimization fiber mechanical properties. Here with use reactive force field molecular dynamics we have elucidated mechanism driving double-walled nanotube- and graphite nanoparticle-based in situ templating polyacrylonitrile derived fibers. Depending on temperature, involves either physisorption (physical templating) or chemisorption (chemical medium to template surface. In case, strong interaction between leads production aligned structures that are more robust nanotubes than graphite. We provide a unique analysis simulations enables quantitative comparison results relevant electron diffraction data.