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Classical molecular dynamics simulations of carbon nanofiber nucleation: the effect of carbon concentration in Ni carbide

The atomic-scale nucleation mechanism of vapor-grown carbon nanofibers (CNFs) is investigated using classical molecular dynamics simulations with a developed parameterization. Carbon precipitation and graphene plane formation are simulated, taking into account the carbon concentration (CC) in Ni car... Full description

Journal Title: Physical Chemistry Chemical Physics 2013, Vol.15(38), pp.16314-16320
Main Author: Tang, Xian
Other Authors: Xie, Zhiyong , Yin, Teng , Wang, Ji-wei , Yang, Piaopiao , Huang, Qizhong
Format: Electronic Article Electronic Article
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ID: ISSN: 1463-9076 ; E-ISSN: 1463-9084 ; DOI: 10.1039/c3cp52972j
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recordid: rscc3cp52972j
title: Classical molecular dynamics simulations of carbon nanofiber nucleation: the effect of carbon concentration in Ni carbide
format: Article
creator:
  • Tang, Xian
  • Xie, Zhiyong
  • Yin, Teng
  • Wang, Ji-wei
  • Yang, Piaopiao
  • Huang, Qizhong
subjects:
  • Planes
  • Nucleation
  • Carbon
  • Graphene
  • Nickel
  • Simulation
  • Molecular Dynamics
  • Parametrization
  • General (Wc)
  • Miscellaneous Sciences (So)
  • Chemical and Electrochemical Properties (Ep)
  • Chemical and Electrochemical Properties (Ed)
  • Chemical and Electrochemical Properties (EC)
  • Computing Milieux (General) (Ci)
ispartof: Physical Chemistry Chemical Physics, 2013, Vol.15(38), pp.16314-16320
description: The atomic-scale nucleation mechanism of vapor-grown carbon nanofibers (CNFs) is investigated using classical molecular dynamics simulations with a developed parameterization. Carbon precipitation and graphene plane formation are simulated, taking into account the carbon concentration (CC) in Ni carbide. The simulated results show that the carbon atoms formed sp 2 networks or sp chains in the Ni nanocrystals and then precipitated onto the Ni surface with distinct precipitation dynamics and time intervals that are dependent on the CC. The lowest-energy configurations of the precipitated carbon atoms exhibit an irregular corrugated network, a defective graphene plane, and separate defective graphene planes under high, medium, and low CC, respectively. These observations are in good agreement with the microstructural characteristics of different types of CNFs from experiments. Pair correlation function calculations show that the precipitated carbon structures exhibit different graphite orderings. The study reveals the atomistic CNF nucleation mechanism and emphasizes the critical role of metal carbide CC in the microstructure formation of CNFs during synthesis.
language:
source:
identifier: ISSN: 1463-9076 ; E-ISSN: 1463-9084 ; DOI: 10.1039/c3cp52972j
fulltext: fulltext
issn:
  • 1463-9076
  • 1463-9084
  • 14639084
  • 14639076
url: Link


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titleClassical molecular dynamics simulations of carbon nanofiber nucleation: the effect of carbon concentration in Ni carbide
creatorTang, Xian ; Xie, Zhiyong ; Yin, Teng ; Wang, Ji-wei ; Yang, Piaopiao ; Huang, Qizhong
ispartofPhysical Chemistry Chemical Physics, 2013, Vol.15(38), pp.16314-16320
identifier
descriptionThe atomic-scale nucleation mechanism of vapor-grown carbon nanofibers (CNFs) is investigated using classical molecular dynamics simulations with a developed parameterization. Carbon precipitation and graphene plane formation are simulated, taking into account the carbon concentration (CC) in Ni carbide. The simulated results show that the carbon atoms formed sp 2 networks or sp chains in the Ni nanocrystals and then precipitated onto the Ni surface with distinct precipitation dynamics and time intervals that are dependent on the CC. The lowest-energy configurations of the precipitated carbon atoms exhibit an irregular corrugated network, a defective graphene plane, and separate defective graphene planes under high, medium, and low CC, respectively. These observations are in good agreement with the microstructural characteristics of different types of CNFs from experiments. Pair correlation function calculations show that the precipitated carbon structures exhibit different graphite orderings. The study reveals the atomistic CNF nucleation mechanism and emphasizes the critical role of metal carbide CC in the microstructure formation of CNFs during synthesis.
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subjectPlanes ; Nucleation ; Carbon ; Graphene ; Nickel ; Simulation ; Molecular Dynamics ; Parametrization ; General (Wc) ; Miscellaneous Sciences (So) ; Chemical and Electrochemical Properties (Ep) ; Chemical and Electrochemical Properties (Ed) ; Chemical and Electrochemical Properties (EC) ; Computing Milieux (General) (Ci);
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titleClassical molecular dynamics simulations of carbon nanofiber nucleation: the effect of carbon concentration in Ni carbide
descriptionThe atomic-scale nucleation mechanism of vapor-grown carbon nanofibers (CNFs) is investigated using classical molecular dynamics simulations with a developed parameterization. Carbon precipitation and graphene plane formation are simulated, taking into account the carbon concentration (CC) in Ni carbide. The simulated results show that the carbon atoms formed sp 2 networks or sp chains in the Ni nanocrystals and then precipitated onto the Ni surface with distinct precipitation dynamics and time intervals that are dependent on the CC. The lowest-energy configurations of the precipitated carbon atoms exhibit an irregular corrugated network, a defective graphene plane, and separate defective graphene planes under high, medium, and low CC, respectively. These observations are in good agreement with the microstructural characteristics of different types of CNFs from experiments. Pair correlation function calculations show that the precipitated carbon structures exhibit different graphite orderings. The study reveals the atomistic CNF nucleation mechanism and emphasizes the critical role of metal carbide CC in the microstructure formation of CNFs during synthesis.
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titleClassical molecular dynamics simulations of carbon nanofiber nucleation: the effect of carbon concentration in Ni carbide
authorTang, Xian ; Xie, Zhiyong ; Yin, Teng ; Wang, Ji-wei ; Yang, Piaopiao ; Huang, Qizhong
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abstractThe atomic-scale nucleation mechanism of vapor-grown carbon nanofibers (CNFs) is investigated using classical molecular dynamics simulations with a developed parameterization. Carbon precipitation and graphene plane formation are simulated, taking into account the carbon concentration (CC) in Ni carbide. The simulated results show that the carbon atoms formed sp 2 networks or sp chains in the Ni nanocrystals and then precipitated onto the Ni surface with distinct precipitation dynamics and time intervals that are dependent on the CC. The lowest-energy configurations of the precipitated carbon atoms exhibit an irregular corrugated network, a defective graphene plane, and separate defective graphene planes under high, medium, and low CC, respectively. These observations are in good agreement with the microstructural characteristics of different types of CNFs from experiments. Pair correlation function calculations show that the precipitated carbon structures exhibit different graphite orderings. The study reveals the atomistic CNF nucleation mechanism and emphasizes the critical role of metal carbide CC in the microstructure formation of CNFs during synthesis.
doi10.1039/c3cp52972j
pages16314-16320
date2013-09-11