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A computational study on the kinetics of pyrolysis of isopropyl propionate as a biodiesel model: DFT and ab initio investigation

Abolfazl Shiroudi, Kimihiko Hirao, Kazunari Yoshizawa, Mohammednoor Altarawneh, Mohamed A. Abdel-Rahman, Asmaa B. El-Meligy, Ahmed M. El‐Nahas

2020Fuel24 citationsDOI

Topics & Concepts

ChemistryTransition state theoryThermodynamicsAb initioDensity functional theoryIsopropylKeteneComputational chemistryPropenePyrolysisPhysical chemistryTransition stateKineticsReaction rate constantOrganic chemistryPhysicsQuantum mechanicsCatalysisBiodiesel Production and ApplicationsFree Radicals and AntioxidantsThermochemical Biomass Conversion Processes
A computational study on the kinetics of pyrolysis of isopropyl propionate as a biodiesel model: DFT and ab initio investigation | Litcius