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Title: Bombardment of gas molecules on single graphene layer at high temperature

Graphite is widely used as a material for rocket-nozzle inserts due to its excellent thermo-physical properties as well as low density. During the operation of rockets, the surface of the graphite nozzle is subjected to very high heat fluxes and the undesirable erosion of the surface occurs due to the bombardment of gas molecules with high kinetic energy, which causes a significant reduction of nozzle performance. However, the understanding and quantification of such bombardment is not satisfactory due to its complexity: The bond breaking-forming happens simultaneously for the carbon atoms of graphene, some gas molecules penetrate through the surface, some of them are reflected from the surface, etc. In the present study, we perform extensive molecular dynamics (MD) simulations to examine the bombardment phenomena in high temperature environment (several thousand Kelvin). Advanced from the previous studies that have focused on the bombardment by light molecules (e.g., H{sub 2}), we will concentrate on the impact by realistic molecules (e.g., CO{sub 2} and H{sub 2}O). LAMMPS is employed for the MD simulations with NVE ensemble and AIREBO potential for graphene. The molecular understanding of the interaction between graphene and highly energetic gas molecules will enable us to design an efficient thermo-mechanical protectionmore » system.« less
Authors:
 [1] ;  [2] ;  [3]
  1. School of Mechanical and Aerospace Engineering, Gyeongsang National University, Jinju, Gyeongnam 660-701 (Korea, Republic of)
  2. Department of Aerospace and System Engineering and Research Center for Aircraft Parts Technology, Gyeongsang National University, Jinju, Gyeongnam 660-701 (Korea, Republic of)
  3. Future Propulsion Center, Agency for Defense Development, Daejeon 305-600 (Korea, Republic of)
Publication Date:
OSTI Identifier:
22390594
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1628; Journal Issue: 1; Conference: 29. International Symposium on Rarefied Gas Dynamics, Xi'an (China), 13-18 Jul 2014; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ATOMS; CARBON DIOXIDE; COMPUTERIZED SIMULATION; DENSITY; EROSION; GRAPHENE; GRAPHITE; HEAT FLUX; HYDROGEN; KINETIC ENERGY; LAYERS; MOLECULAR DYNAMICS METHOD; MOLECULES; POTENTIALS; SURFACES; VISIBLE RADIATION; WATER