Carbonization in polyacrylonitrile (PAN) based carbon fibers studied by reaxff molecular dynamics simulations

Biswajit Saha, George C Schatz

Research output: Contribution to journalArticle

57 Citations (Scopus)

Abstract

The carbonization mechanism in polyacrylonitrile (PAN) based carbon nanofibers is studied using ReaxFF molecular dynamics simulations. Simulations are performed at two carbonization temperatures, 2500 and 2800 K, and also at two densities, 1.6 and 2.1 g/cm3, that are relevant to the experimental carbonization conditions. The results are analyzed by examining the evolution of species with time, including carbon-only ring structures and gaseous species. Formation mechanisms are proposed for species like N 2, H2, NH3, and HCN and five-, six-, and seven-membered carbon-only rings, along with polycyclic structures. Interestingly, the formation of five-membered rings follows N2 formation and usually occurs as a precursor to six-membered rings. Elimination mechanisms for the gaseous molecules are found that are in agreement with previously proposed mechanisms; however, alternative mechanisms are also proposed.

Original languageEnglish
Pages (from-to)4684-4692
Number of pages9
JournalJournal of Physical Chemistry B
Volume116
Issue number15
DOIs
Publication statusPublished - Apr 19 2012

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polyacrylonitrile
carbonization
Polyacrylonitriles
Carbonization
carbon fibers
Carbon fibers
Molecular dynamics
molecular dynamics
Computer simulation
Carbon
Carbon nanofibers
simulation
carbon
rings
ring structures
Molecules
elimination
carbon fiber
Temperature
molecules

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Materials Chemistry
  • Surfaces, Coatings and Films

Cite this

Carbonization in polyacrylonitrile (PAN) based carbon fibers studied by reaxff molecular dynamics simulations. / Saha, Biswajit; Schatz, George C.

In: Journal of Physical Chemistry B, Vol. 116, No. 15, 19.04.2012, p. 4684-4692.

Research output: Contribution to journalArticle

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