Extended Simulations of Graphene Growth with Updated Rate Coefficients

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New simulations of graphene growth in flame environments are presented. The simulations employ a kinetic Monte Carlo (KMC) algorithm coupled to molecular mechanics (MM) geometry optimization to track individual graphenic species as they evolve. Focus is given to incorporation of five-member rings and resulting curvature and edge defects. The model code has been re-written to be more computationally efficient enabling a larger set of simulations to be run, decreasing stochastic fluctuations in the averaged results. The model also includes updated rate coefficients for graphene edge reactions recently published in the literature. The new simulations are compared to results from the ... continued below

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PDF-file: 11 pages; size: 0.6 Mbytes

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Whitesides, R; You, X & Frenklach, M March 18, 2010.

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New simulations of graphene growth in flame environments are presented. The simulations employ a kinetic Monte Carlo (KMC) algorithm coupled to molecular mechanics (MM) geometry optimization to track individual graphenic species as they evolve. Focus is given to incorporation of five-member rings and resulting curvature and edge defects. The model code has been re-written to be more computationally efficient enabling a larger set of simulations to be run, decreasing stochastic fluctuations in the averaged results. The model also includes updated rate coefficients for graphene edge reactions recently published in the literature. The new simulations are compared to results from the previous model as well as to hydrogen to carbon ratios recorded in experiment and calculated with alternate models.

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PDF-file: 11 pages; size: 0.6 Mbytes

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  • Presented at: Western States Section of the Combustion Institute Spring Meeting, Boulder, CO, United States, Mar 21 - Mar 23, 2010

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  • Report No.: LLNL-CONF-426106
  • Grant Number: W-7405-ENG-48
  • Office of Scientific & Technical Information Report Number: 975219
  • Archival Resource Key: ark:/67531/metadc929908

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  • March 18, 2010

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  • Nov. 13, 2016, 7:26 p.m.

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  • Dec. 5, 2016, 3:33 p.m.

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Whitesides, R; You, X & Frenklach, M. Extended Simulations of Graphene Growth with Updated Rate Coefficients, article, March 18, 2010; Livermore, California. (digital.library.unt.edu/ark:/67531/metadc929908/: accessed January 18, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.