A Study for H-Abstraction of Isopentylamine and Subsequent Isomerization and Decomposition
Combustion reaction kinetics are critical to the clean and efficient combustion in an internal combustion engine.In order to investigate the combustion reaction kinetics of isopentylamine(C5H13N),the potential energy surfaces for the addition of H,CH3,and OH radicals of dehydrogenation reactions as well as the isomerization and decomposition reactions of isopentylamine radicals were calculated using the complete basis set(CBS)method.The reaction rate constants were predicted for temperatures ranging from 300 K to 2 000 K and pressures ranging from 0.01 MPa to 100.00 MPa based on microcanonical variational transition state theory.The results show that the abstraction process for the H-atom by addition of H radicals strictly follows the Bell-Evans-Polanyi principle and the a-H site is harder to occur.In the subsequent reactions,the breakage of C—H bonds is most competitive at 300-570 K,especially the isomerization of intl—int5 with the lowest forward energy of 73.60 kJ/mol.The decomposi-tion reactions become the main pathway for radical consumption with a rate constant of 106 s-1 higher than the H-transfer at above 570 K.
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