Extended Simulations of Graphene Growth with Updated Rate Coefficients [electronic resource]

• Ngôn ngữ: eng
• Ký hiệu phân loại: 621.31 Generation, modification, storage, transmission of electric power
• Thông tin xuất bản: Livermore, Calif : Oak Ridge, Tenn. : Lawrence Livermore National Laboratory ; Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy, 2010
• Mô tả vật lý: Size: PDF-file: 11 pages
• Bộ sưu tập: Metadata
• ID: 257013
• Chủ đề: 1. 30 direct energy conversion; 2. 37 inorganic, organic, physical and analytical chemistry; 3. Algorithms; 4. Carbon; 5. Combustion; 6. Defects; 7. Et al; 8. Flames; 9. Fluctuations; 10. Geometry; 11. Hydrogen

Tóm tắt

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.