Reactive molecular dynamics of alternative fuels for liquid propulsion systems

Abstract

Copyright © 2021 by the International Astronautical Federation (IAF). All rights reserved.In this work are presented pyrolysis and combustion simulations of alternative jet fuels using reactive molecular dynamics methods. Three fuels obtained from renewable resources are compared: farnesane, α-farnesene and β-farnesene. The pyrolysis and combustion simulations were done in different temperatures. Significant differences have been observed among the compound reactions during the decompositions. The Arrhenius parameters of the global process were obtained for all species, considering a first-order approach. For the pyrolysis, the obtained activation energies for farnesane, α-farnesene and β-farnesene were 132.55, 117.28 and 112.88 kJ mol-1, respectively.

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