Experimental and Kinetic Modeling Studies of Methyl 2‑Furoate Pyrolysis at Atmospheric Pressure

Methyl
2-furoate (FAME2) pyrolysis was studied experimentally on
a flow reactor in the temperature range of 879-1107
K and at the pressure of 760 Torr using synchrotron vacuum ultraviolet
photoionization mass spectrometry. Several important intermediates
were identified and measured, including the major pyrolysis products
(methane, carbon monoxide, acetylene, formaldehyde, carbon dioxide,
ketene, and vinyl acetylene) and even isomers of pyrolysis products
(propyne, allene, 1,3-butadiene, 1-butyne, fulvene, and benzene).
Unimolecular decomposition reactions in the pyrolysis of FAME2 were
also studied theoretically at the CBS-QB3 level using the Gaussian
procedure. Based on the calculated potential energy surface, a new
kinetic model was developed and validated against our pyrolysis experiments.
The rate of production and sensitivity analysis revealed that the
decomposition reactions of FAME2 are mainly controlled by the unimolecular
decomposition reactions, substitution reactions, H-abstraction reactions,
and H-addition reactions in FAME2 pyrolysis. The dominant decomposition
reaction is the direct release of CH3 from FAME2, which
has about 42% contribution to the fuel consumption.