Pyrolysis of 3-carene : experiment, theory and modeling /
Sharath, N.
Pyrolysis of 3-carene : experiment, theory and modeling / created by N. Sharath, H. K. Chakravarty, K. P. J. Reddy, P K Barhai and E. Arunan - Journal of chemical sciences Volume 127, number 12, .
Thermal decomposition studies of 3-carene, a bio-fuel, have been carried out behind the reflected shock wave in a single pulse shock tube for temperature ranging from 920 K to 1220 K. The observed products in thermal decomposition of 3-carene are acetylene, allene, butadiene, isoprene, cyclopentadiene, hexatriene, benzene, toluene and p-xylene. The overall rate constant for 3-carene decomposition was found to be $ \mathrm ^=10^\; \exp (-40.88 \pm 2.71 \, \mathrm ^}/\text ) . $ Ab-initio theoretical calculations were carried out to find the minimum energy pathway that could explain the formation of the observed products in the thermal decomposition experiments. These calculations were carried out at B3LYP/6-311 + G(d,p) and G3 level of theories. A kinetic mechanism explaining the observed products in the thermal decomposition experiments has been derived. It is concluded that the linear hydrocarbons are the primary products in the pyrolysis of 3-carene.
09743626
Shock tube--Thermal decomposition--Monoterpene
QD31 JOU
Pyrolysis of 3-carene : experiment, theory and modeling / created by N. Sharath, H. K. Chakravarty, K. P. J. Reddy, P K Barhai and E. Arunan - Journal of chemical sciences Volume 127, number 12, .
Thermal decomposition studies of 3-carene, a bio-fuel, have been carried out behind the reflected shock wave in a single pulse shock tube for temperature ranging from 920 K to 1220 K. The observed products in thermal decomposition of 3-carene are acetylene, allene, butadiene, isoprene, cyclopentadiene, hexatriene, benzene, toluene and p-xylene. The overall rate constant for 3-carene decomposition was found to be $ \mathrm ^=10^\; \exp (-40.88 \pm 2.71 \, \mathrm ^}/\text ) . $ Ab-initio theoretical calculations were carried out to find the minimum energy pathway that could explain the formation of the observed products in the thermal decomposition experiments. These calculations were carried out at B3LYP/6-311 + G(d,p) and G3 level of theories. A kinetic mechanism explaining the observed products in the thermal decomposition experiments has been derived. It is concluded that the linear hydrocarbons are the primary products in the pyrolysis of 3-carene.
09743626
Shock tube--Thermal decomposition--Monoterpene
QD31 JOU