Lumping of the low temperature oxidation of n-pentane: application of MEL

We recently developed a lumping code (MEL) that allows to lump automatically the reactivity of one potential energy surface (PES) to reduce the overall number of species and reactions and facilitate its integration in global combustion kinetic schemes. In this work, we extend the application of MEL to the lumping of multiple PESs in existing detailed kinetic schemes. In particular, the low temperature oxidation kinetic subset of n-pentane by Bugler et al. is reduced from 81 species and 151 reactions to 20 species and 56 reactions. The lumping procedure is completely independent of simulations of ideal reactors experiments. The performance of the lumped mechanism is almost identical to the original kinetic scheme in the simulated jet stirred reactor, shock tube and rapid compression machine experiments, showing the potential and the accuracy of the approach proposed.