4.8 Article

Predicting cost-effective carbon fiber precursors: Unraveling the functionalities of oxygen and nitrogen-containing groups during carbonization from ReaxFF simulations

Journal

CARBON
Volume 159, Issue -, Pages 25-36

Publisher

PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.carbon.2019.12.008

Keywords

-

Funding

  1. United States Department of Energy [DE-EE0008195]

Ask authors/readers for more resources

Blends of polyacrylonitrile (PAN) and poly(p-phenylene-2,6-benzobisoxazole) (PBO) as precursors may offer an opportunity to reduce the cost of carbon fiber (CF) production. The all-carbon ring formations and volatile gas production during the heating and carbonization for 9 PAN/PBO blend precursors with varying mixing ratios are studied via the ReaxFF reactive molecular dynamics simulations. Evolutions of oxygen-containing (O-containing) and nitrogen-containing (N-containing) groups are detailed, in order to reveal the reaction mechanisms of the O and N-based CF precursors. Particularly, the O-containing groups are identified to be more efficient for initiating the carbonization, whereas N-containing groups are far longer retained in the graphitic materials and play a key role in capturing and converting carbon radical species into the graphitic networks. Additionally, the PAN/PBO blend precursor with a mole ratio of 1:1 is compared with the pre-oxidized PAN, PAN, and PBO. It is found that the PAN/PBO blends could be a promising alternative for the cost-effective PAN-based CF precursors, since they can decrease the cost of the CF production by means of: (a) eliminating the pre-oxidation process, (b) having considerable all-carbon ring formations within a short period, and (c) having a relatively fast conversion rate, reaching 95% 6-membered carbon ring formation. (C) 2019 Elsevier Ltd. All rights reserved.

Authors

I am an author on this paper
Click your name to claim this paper and add it to your profile.

Reviews

Primary Rating

4.8
Not enough ratings

Secondary Ratings

Novelty
-
Significance
-
Scientific rigor
-
Rate this paper

Recommended

No Data Available
No Data Available