A Tentative Modeling Study of the Effect of Wall Reactions on Oxidation Phenomena

Richard Porter (1) , Pierre-Alexandre Glaude (1) , Frédéric Buda (1) , Frédérique Battin-Leclerc (1)

1 DCPR - Département de Chimie Physique des Réactions

Simulations have been performed with spatial uniformity assumed, in order to assess the effect of tentative wall reactions on autoignition delay times and on a pressure - ambient temperature diagram of oxidation phenomena in the case of n butane. Reactions which depend on the type of reactor wall coating have been considered for HO2 and RO2 radicals with estimated rate constants. The inhibiting effect of these walls has been simulated for closed vessel autoignition delay times as well as for ignition boundaries at pressures below 1 atm. The minimum temperature at which reaction occurs in jet-stirred reactor simulations is similarly affected.

Domaines: Chimie-Physique [physics.chem-ph]

Richard Porter, Pierre-Alexandre Glaude, Frédéric Buda, Frédérique Battin-Leclerc. A Tentative Modeling Study of the Effect of Wall Reactions on Oxidation Phenomena. Energy & Fuels, 2008, 22, pp.3736-3743. ⟨10.1021/ef8004256⟩. ⟨hal-00369853⟩