Multi-step mechanism of carbonization in templated polyacrylonitrile derived fibers

ReaxFF model uncovers origins of graphite alignment

Biswajit Saha, Al'Ona Furmanchuk, Yuris Dzenis, George C Schatz

Research output: Contribution to journalArticle

13 Citations (Scopus)

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 languageEnglish
Pages (from-to)694-704
Number of pages11
JournalCarbon
Volume94
DOIs
Publication statusPublished - Aug 29 2015

Fingerprint

Graphite
Polyacrylonitriles
Carbonization
Carbon Nanotubes
Physisorption
Fibers
Chemisorption
Electron diffraction
Nanotubes
Carbon fibers
Molecular dynamics
Carbon nanotubes
Carbon
Nanoparticles
Mechanical properties
Temperature
polyacrylonitrile
carbon fiber

ASJC Scopus subject areas

  • Chemistry(all)

Cite this

Multi-step mechanism of carbonization in templated polyacrylonitrile derived fibers : ReaxFF model uncovers origins of graphite alignment. / Saha, Biswajit; Furmanchuk, Al'Ona; Dzenis, Yuris; Schatz, George C.

In: Carbon, Vol. 94, 29.08.2015, p. 694-704.

Research output: Contribution to journalArticle

@article{e5429ee0ed924d92aecce4e3c052bcd7,
title = "Multi-step mechanism of carbonization in templated polyacrylonitrile derived fibers: ReaxFF model uncovers origins of graphite alignment",
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.",
author = "Biswajit Saha and Al'Ona Furmanchuk and Yuris Dzenis and Schatz, {George C}",
year = "2015",
month = "8",
day = "29",
doi = "10.1016/j.carbon.2015.07.048",
language = "English",
volume = "94",
pages = "694--704",
journal = "Carbon",
issn = "0008-6223",
publisher = "Elsevier Limited",

}

TY - JOUR

T1 - Multi-step mechanism of carbonization in templated polyacrylonitrile derived fibers

T2 - ReaxFF model uncovers origins of graphite alignment

AU - Saha, Biswajit

AU - Furmanchuk, Al'Ona

AU - Dzenis, Yuris

AU - Schatz, George C

PY - 2015/8/29

Y1 - 2015/8/29

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=84940386962&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84940386962&partnerID=8YFLogxK

U2 - 10.1016/j.carbon.2015.07.048

DO - 10.1016/j.carbon.2015.07.048

M3 - Article

VL - 94

SP - 694

EP - 704

JO - Carbon

JF - Carbon

SN - 0008-6223

ER -