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Title: Nanoscale Prediction of Graphite Surface Erosion by Highly Energetic Gas - Molecular Dynamics Simulation -
Authors: Murugesan, R
Chandrasekaran, N
Park, JH
4th Micro and Nano Flows Conference (MNF2014)
Keywords: Surface erosion;Rocket nozzle;Highly energetic gas;Molecular dynamic simulation
Issue Date: 2014
Publisher: Brunel University London
Citation: 4th Micro and Nano Flows Conference, University College London, UK, 7-10 September 2014, Editors CS König, TG Karayiannis and S. Balabani
Series/Report no.: ID 139
Abstract: In order to understand the fundamental essence in the erosion of graphite by hot gas molecules, in this study we investigate the mechanical properties of a single layer of graphite (e.g. graphene) and the bombardment of CO2 and H2O on graphene at high temperature by using extensive molecular dynamics (MD) simulations. The Reactive Empirical Bond Order (REBO) potential is employed to model the C-C bonds. The stress-strain curve shows that the stiffness of graphene decreases with increase in temperature. The strength of graphene at 2400 K is 60% less than the strength of graphene at 300 K. Also, we observe that the collision with CO2 and H2O provokes the bond breaking of C-C bonds in graphene at high temperature. The bombardment of gas molecules is carried out for different temperatures ranging between 300 K and 3000 K. Until 2400 K, both H2O and CO2 molecules are reflected back from the surface. However, at a critical temperature i.e., 2700 K and beyond, the bombardment of gas molecules breaks the C-C bond in the graphene. As the temperature increases, the graphene is destroyed quickly. This study shows that even the real gas molecules can induce the fracture of graphene at high temperature.
Description: This paper was presented at the 4th Micro and Nano Flows Conference (MNF2014), which was held at University College, London, UK. The conference was organised by Brunel University and supported by the Italian Union of Thermofluiddynamics, IPEM, the Process Intensification Network, the Institution of Mechanical Engineers, the Heat Transfer Society, HEXAG - the Heat Exchange Action Group, and the Energy Institute, ASME Press, LCN London Centre for Nanotechnology, UCL University College London, UCL Engineering, the International NanoScience Community,
ISBN: 978-1-908549-16-7
Appears in Collections:Brunel Institute for Bioengineering (BIB)
The Brunel Collection

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