Abstract
Understanding the atomistic mechanisms of carbon structure formation during templated multi-step carbonization is very important for further optimization of carbon fiber mechanical properties. Here with use of reactive force field molecular dynamics we have elucidated the mechanism driving double-walled carbon nanotube- and graphite nanoparticle-based in situ templating of polyacrylonitrile derived fibers. Depending on carbonization temperature, the mechanism involves either physisorption (physical templating) or chemisorption (chemical templating) of the fiber medium to the template surface. In either case, strong interaction between template and medium leads to the production of aligned structures that are more robust for nanotubes than graphite. We provide a unique analysis of atomistic simulations that enables quantitative comparison of templating results with the relevant electron diffraction data.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 694-704 |
| Number of pages | 11 |
| Journal | Carbon |
| Volume | 94 |
| DOIs | |
| State | Published - Aug 29 2015 |
Funding
The authors gratefully acknowledge support from the U.S. Army Research Office under Grant number W911NF-09-1-0541 . The authors GCS and AF were also supported by AFOSR Grant FA9550-14-1-0053 . Partial support from AFOSR (award No. FA9550-11-1-0204), ONR (award No. N000141410663), and NSF (award No. 1310534) are gratefully acknowledged by YD. The Quest computer system at Northwestern University was used for these simulations.
ASJC Scopus subject areas
- General Chemistry
- General Materials Science