Theoretical Study of the Thermal Decomposition of a Jet Fuel Surrogate

TL;DR

This paper presents a theoretical investigation into the thermal decomposition mechanisms of norbornane, a jet fuel surrogate, using quantum chemical calculations and validation against experimental data to understand pyrolysis in scramjet conditions.

Contribution

It provides a detailed quantum chemical analysis of reaction pathways and rate constants for norbornane pyrolysis, validated with experimental results, advancing understanding of jet fuel thermal decomposition.

Findings

Validated reaction mechanisms against experimental data

Calculated rate constants for key pyrolysis pathways

Identified sensitive reaction channels in fuel decomposition

Abstract

In a scramjet, the fuel can be used to cool down the engine walls. The thermal decomposition of the jet fuel changes the reacting mixture before its combustion. A numerical study of the pyrolysis of norbornane, a jet fuel surrogate, has been performed. Rate constants of some sensitive reaction channels have been calculated by means of quantum chemical calculations at the CBS-QB3 level of theory. The mechanism has been validated against experimental results obtained in a jet-stirred reactor and important and/or sensitive pathways have been derived.