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Molecular Level Understanding of Chemical Erosion on Graphite Surface using Molecular Dynamics Simulations
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 Title & Authors
Molecular Level Understanding of Chemical Erosion on Graphite Surface using Molecular Dynamics Simulations
Murugesan, Ramki; Park, Gyoung Lark; Levitas, Valery I.; Yang, Heesung; Park, Jae Hyun; Ha, Dongsung;
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 Abstract
We present a microscopic understanding of the chemical erosion due to combustion product on the nozzle throat using molecular dynamics simulations. The present erosion process consists of molecule-addition step and equilibrium step. First, either or are introduced into the system with high velocity to provoke the collision with graphite surface. Then, the equilibrium simulation is followed. The collision-included dissociation and its influence on the erosion is emphasized and the present molecular observations are compared with the macroscopic chemical reaction model.
 Keywords
Chemical Erosion;Graphite;Molecular Dynamics Simulation;Molecular Dissociation;Collision-Induced Erosion;
 Language
Korean
 Cited by
 References
1.
Sutton, G.P. and Biblarz, O., Rocket Propulsion Elements, 7th ed., John Wiley & Sons Inc., New York, N.Y., U.S.A., 2001.

2.
Bradley, D., Dixon-Lewis, G., El-Din Habik, S. and Mushi, E.M.J., "The Oxidation of Graphite Power in Flame Reaction Zones," Proceedings of the Combustion Institute, Vol. 20, Issue 1, pp. 931-940, 1985.

3.
Chelliah, H.K., Makino, A., Kato, I., Araki, N. and Law, C.K., "Modeling of Graphite Oxidation in a Stagnation-point Flow using Detailed Homogeneous and Semiglobal Heterogeneous Mechanisms with Comparisons to Experiments," Combustion and Flame, Vol. 104, Issue 4, pp. 469-480, 1996. crossref(new window)

4.
Thakre, P. and Yang, V., "Chemical Erosion of Carbon-Carbon/Graphite Nozzles in Solid-Propellant Rocket Motors," Journal of Propulsion and Power, Vol. 24, No. 4, pp. 822-833, 2008. crossref(new window)

5.
Thakre, P., Rawat, R., Clayton, R. and Yang, V., "Mechanical Erosion of Graphite Nozzle in Solid-Propellant Rocket Motor," Journal of Propulsion and Power, Vol. 29, No. 3, pp. 593-601, 2013. crossref(new window)

6.
Srinivasan, S.G. and van Duin, A.C.T., "Molecular-Dynamics-Based Study of the Collisions of Hyperthermal Atomic Oxygen with Graphene using the ReaxFF Reactive Force Field," Journal of Physical Chemistry A, Vol. 115, No. 46, pp. 13269-13280, 2011. crossref(new window)

7.
van Duin, A.C.T., Dasgupta, S., Lorant, F. and Goddard, W.A., "ReaxFF: A Reactive Force Field for Hydrocarbons," Journal of Physical Chemistry A, Vol. 105, No. 41, pp. 9396-9409, 2001. crossref(new window)

8.
Chenoweth, K., van Duin, A.C.T. and Goddard, W.A., "A ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation," Journal of Physical Chemistry A, Vol. 112, No. 5, pp. 1040-1053, 2008. crossref(new window)

9.
Harvey, S.C., Tan, R.K.Z. and Cheatham III, T.E., "The Flying Ice Cube: Velocity Rescaling in Molecular Dynamics Leads to Violation of Energy Equipartition," Journal of Computational Chemistry, Vol. 19, No. 7, pp. 726-740, 1998. crossref(new window)

10.
Berendsen, H.J.C., Postma, J.P.M., van Gunsteren, W.F., DiNola, A. and Haak, J. R., "Molecular-Dynamics with Coupling to an External Bath," Journal of Chemical Physics, Vol. 81, No. 8, pp. 3684-3690, 1984. crossref(new window)

11.
Plimpton, S.J., "Fast Parallel Algorithms for Short-range Molecular Dynamics," Journal of Computational Physics, Vol. 117, Issue 1, pp. 1-19, 1995. crossref(new window)