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Title: Nanocarbon synthesis by high-temperature oxidation of nanoparticles

Abstract

High-temperature oxidation of silicon-carbide nanoparticles (nSiC) underlies a wide range of technologies from high-power electronic switches for efficient electrical grid and thermal protection of space vehicles to self-healing ceramic nanocomposites. Here, multimillion-atom reactive molecular dynamics simulations validated by ab initio quantum molecular dynamics simulations predict unexpected condensation of large graphene flakes during high-temperature oxidation of nSiC. Initial oxidation produces a molten silica shell that acts as an autocatalytic ‘nanoreactor’ by actively transporting oxygen reactants while protecting the nanocarbon product from harsh oxidizing environment. Percolation transition produces porous nanocarbon with fractal geometry, which consists of mostly sp2 carbons with pentagonal and heptagonal defects. Furthermore, this work suggests a simple synthetic pathway to high surface-area, low-density nanocarbon with numerous energy, biomedical and mechanical-metamaterial applications, including the reinforcement of self-healing composites.

Authors:
 [1];  [1];  [2];  [1];  [1];  [1];  [3];  [4];  [1]
+ Show Author Affiliations
  1. Univ. of Southern California, Los Angeles, CA (United States)
  2. Argonne National Lab. (ANL), Argonne, IL (United States)
  3. Univ. of Southern California, Los Angeles, CA (United States); Kumamoto Univ., Kumamoto (Japan); Kobe Univ., Kobe (Japan)
  4. Kumamoto Univ., Kumamoto (Japan)
Publication Date:
Research Org.:
Argonne National Laboratory (ANL), Argonne, IL (United States)
Sponsoring Org.:
Argonne National Laboratory - Argonne Leadership Computing Facility; USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1307566
Grant/Contract Number:  
AC02-06CH11357
Resource Type:
Accepted Manuscript
Journal Name:
Scientific Reports
Additional Journal Information:
Journal Volume: 6; Journal ID: ISSN 2045-2322
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
77 NANOSCIENCE AND NANOTECHNOLOGY

Citation Formats

Nomura, Ken-ichi, Kalia, Rajiv K., Li, Ying, Nakano, Aiichiro, Rajak, Pankaj, Sheng, Chunyang, Shimamura, Kohei, Shimojo, Fuyuki, and Vashishta, Priya. Nanocarbon synthesis by high-temperature oxidation of nanoparticles. United States: N. p., 2016. Web. doi:10.1038/srep24109.
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Nomura, Ken-ichi, Kalia, Rajiv K., Li, Ying, Nakano, Aiichiro, Rajak, Pankaj, Sheng, Chunyang, Shimamura, Kohei, Shimojo, Fuyuki, & Vashishta, Priya. Nanocarbon synthesis by high-temperature oxidation of nanoparticles. United States. https://doi.org/10.1038/srep24109
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Nomura, Ken-ichi, Kalia, Rajiv K., Li, Ying, Nakano, Aiichiro, Rajak, Pankaj, Sheng, Chunyang, Shimamura, Kohei, Shimojo, Fuyuki, and Vashishta, Priya. Wed . "Nanocarbon synthesis by high-temperature oxidation of nanoparticles". United States. https://doi.org/10.1038/srep24109. https://www.osti.gov/servlets/purl/1307566.
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@article{osti_1307566,
title = {Nanocarbon synthesis by high-temperature oxidation of nanoparticles},
author = {Nomura, Ken-ichi and Kalia, Rajiv K. and Li, Ying and Nakano, Aiichiro and Rajak, Pankaj and Sheng, Chunyang and Shimamura, Kohei and Shimojo, Fuyuki and Vashishta, Priya},
abstractNote = {High-temperature oxidation of silicon-carbide nanoparticles (nSiC) underlies a wide range of technologies from high-power electronic switches for efficient electrical grid and thermal protection of space vehicles to self-healing ceramic nanocomposites. Here, multimillion-atom reactive molecular dynamics simulations validated by ab initio quantum molecular dynamics simulations predict unexpected condensation of large graphene flakes during high-temperature oxidation of nSiC. Initial oxidation produces a molten silica shell that acts as an autocatalytic ‘nanoreactor’ by actively transporting oxygen reactants while protecting the nanocarbon product from harsh oxidizing environment. Percolation transition produces porous nanocarbon with fractal geometry, which consists of mostly sp2 carbons with pentagonal and heptagonal defects. Furthermore, this work suggests a simple synthetic pathway to high surface-area, low-density nanocarbon with numerous energy, biomedical and mechanical-metamaterial applications, including the reinforcement of self-healing composites.},
doi = {10.1038/srep24109},
journal = {Scientific Reports},
number = ,
volume = 6,
place = {United States},
year = {Wed Apr 20 00:00:00 EDT 2016},
month = {Wed Apr 20 00:00:00 EDT 2016}
}
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https://doi.org/10.1038/srep24109
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