Nanocarbon synthesis by high-temperature oxidation of nanoparticles.
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 sp(2) carbons with pentagonal and heptagonal defects. 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.
Collaboratory for Advanced Computing and Simulations, Department of Physics &Astronomy, Department of Computer Science, Department of Chemical Engineering &Materials Science, and Department of Biological Sciences, University of Southern California, Los Angeles, CA 90089-0242, USA.
Ken-ichi
K
Nomura
Collaboratory for Advanced Computing and Simulations, Department of Physics &Astronomy, Department of Computer Science, Department of Chemical Engineering &Materials Science, and Department of Biological Sciences, University of Southern California, Los Angeles, CA 90089-0242, USA.
Rajiv K
RK
Kalia
Argonne Leadership Computing Facility, Argonne National Laboratory, Argonne, IL 60439, USA.
Ying
Y
Li
Collaboratory for Advanced Computing and Simulations, Department of Physics &Astronomy, Department of Computer Science, Department of Chemical Engineering &Materials Science, and Department of Biological Sciences, University of Southern California, Los Angeles, CA 90089-0242, USA.
Aiichiro
A
Nakano
Collaboratory for Advanced Computing and Simulations, Department of Physics &Astronomy, Department of Computer Science, Department of Chemical Engineering &Materials Science, and Department of Biological Sciences, University of Southern California, Los Angeles, CA 90089-0242, USA.
Pankaj
P
Rajak
Collaboratory for Advanced Computing and Simulations, Department of Physics &Astronomy, Department of Computer Science, Department of Chemical Engineering &Materials Science, and Department of Biological Sciences, University of Southern California, Los Angeles, CA 90089-0242, USA.
Chunyang
C
Sheng
Collaboratory for Advanced Computing and Simulations, Department of Physics &Astronomy, Department of Computer Science, Department of Chemical Engineering &Materials Science, and Department of Biological Sciences, University of Southern California, Los Angeles, CA 90089-0242, USA.|Department of Physics, Kumamoto University, Kumamoto 860-8555, Japan.|Department of Computational Science, Kobe University, Kobe 657-8501, Japan.
Kohei
K
Shimamura
Department of Physics, Kumamoto University, Kumamoto 860-8555, Japan.
Fuyuki
F
Shimojo
Collaboratory for Advanced Computing and Simulations, Department of Physics &Astronomy, Department of Computer Science, Department of Chemical Engineering &Materials Science, and Department of Biological Sciences, University of Southern California, Los Angeles, CA 90089-0242, USA.
Priya
P
Vashishta