High temperature pyrolysis of 2-methyl furan

Area of Science:

• Chemical Kinetics
• Combustion Chemistry
• Physical Chemistry

Background:

• Understanding the high-temperature decomposition of furan derivatives is crucial for combustion and atmospheric chemistry.
• 2-methyl furan (2MF) is a relevant biofuel component and its unimolecular dissociation is complex.

Purpose of the Study:

• To elucidate the multi-channel unimolecular dissociation of 2-methyl furan at high temperatures.
• To develop an accurate kinetic model for 2MF decomposition.

Main Methods:

• Combined experimental and theoretical approach.
• Laser schlieren densitometry in a shock tube (1600-2300 K, 60-240 Torr).
• Quantum chemical calculations to identify reaction pathways.

Main Results:

• Theoretical study identified numerous reaction paths, with five dominant ones accounting for 99% of 2MF consumption.
• Initial model simulations failed to match experimental data.
• Increasing the rate of H-atom loss from the methyl group by a factor of 2-4 resolved discrepancies.

Conclusions:

• The revised kinetic model accurately simulates experimental dissociation data for 2MF.
• Key dissociation pathways are temperature and pressure-dependent.
• Accurate modeling requires precise determination of H-atom loss rates from the methyl group.