N-heptane Hcci Process Of Low-temperature Combustion Reaction Thermodynamics And Kinetics Of Theoretical Research

A widespread interesting has been given for the HCCI combustion and its relevant technology because of its higher thermal efficiency and less pollution for environment relative to conversation combustion pattern in thermodynamic engine. In this thesis, n-heptane was selected as combustion reactant in low-temperature in HCCI combustion process for investigating its reaction channels, intermediates, chemical thermodynamics and kinetics by means of quantum chemistry computational method. The calculated results show that after the reactant n-heptane was induced by O2, the resulting HO2 and OH radicals can undergo further tandem processes and give oxidation, rearrangement, and homolytic cleavage products via a series of complex reactions at lower combustion temperature. The reactions of n-heptane and the radicals produce 4 heptanyl radicals after initiation reaction. The radicals coming from the initiation reaction can bear further reactions to give four heptane radicals followed by its oxidation to final eleven theoretical products, only eight of which possess higher kinetic stability and can be regarded as primary reactants in further high-temperature reaction processes. The computed thermodynamic results indicate that the reactions of n-heptane with OH radical can give the most energy release, which is very favorable for bringing the system into a high-temperature reaction step.