Experimental And Kinetic Modelling Investigation Of Low-Temperature Oxidation Of Methyl 2-Furoate

Energy crisis and environmental pollution have increasingly become two major challenges facing the development and progress of today’s society.This also makes the biomass fuel increasingly attract the attention of all society.Most of the world’s energy resources today come from fossil fuels.The increasing production cost of fossil fuels and the increasingly serious environmental cost in the use of fossil fuels urge all sectors of society to solve these problems by seeking new energy sources with relatively low cost and better environmental cleanliness.In view of this background,furan biofuel,which can efficiently re-use waste biomass,has been widely considered as a new alternative energy with great potential.To explore the combustion of the furan series biofuel,this work selects methyl2-furoate(FAME2)as the fuel.The low-temperature oxidation reaction kinetics of FAME2,including reaction kinetics parameters of FAME2+OH,the theoretical calculation of the pathway,and the preliminary low-temperature oxidation reaction kinetics,were investigated.The experimental work consists of two parts,experimental study and model study.In the experimental part,through the application of synchrotron radiation vacuum ultraviolet photoionization mass spectrometry combined with ultrasonic molecular beam sampling technology,FAME2 was studied under 760 Torr(1atm)and the equivalence ratio of 0.25 to 2in a jet stirred reactor.Firstly,a fixed oxidation temperature was selected to measure the photoionization efficiency spectra(PIEs)of multiple intermediates obtained by scanning photon energy.A variety of intermediates,isomers,and free radicals were identified based on these PIEs Secondly,when the photon energy is fixed,the fuel,intermediates and products can be detected by continuously changing the temperature.The experimental mole fraction curves were compared with the numerical simulation results.Through CCSD(T)/CBS//M062X/cc-p VTZ method,H-abstractions and hydroxyl radical(OH)-additions’ potential energy surfaces between FAME2 and OH have been studied.Through the several reactions about the subsequent isomerization and decomposition reactions,which determined the formation of the primary radicals,it can be found that OH-addition reactions on the furan ring showed important pressure dependency.Furthermore,H-abstraction on the branched methyl group can also be identified as the main channel.Therefore,this work obtained the rate coefficients and significant kinetic data which would greatly support the development of the combustion mechanism of FAME 2 studies in the future.Moreover,this would also supply a decent basis to further practical fuels researches.The CHEMKIN-PRO software simulation results were compared with the experimental results.The oxidation model was constructed for rate of production analysis.