Mechanism of the oxidation and combustion of normal paraffin hydrocarbons: Transition from C1–C6 to C7H16

A previously proposed algorithm for constructing an optimal mechanism of the high- and low-temperature oxidation and combustion of normal paraffin hydrocarbons was used, which includes the major processes that determine the rate of reaction and the formation of the main intermediate and final products. The mechanism has the status of a nonempirical detailed mechanism, since all the constituent elementary reactions have a kinetic substantiation. The mechanism has two specific features: it included no reactions of so-called double addition of oxygen and no isomeric compounds and derivatives thereof as intermediate species. Realization of this algorithm leads to fairly compact models, a circumstance important for studies of chemical processes involving paraffin hydrocarbons Cn with large n. Previously, based on this algorithm, compact mechanisms of oxidation and combustion of propane, n-butane, n-pentane, and n-hexane were constructed. In this paper, we develop a nonempirical detailed mechanism of oxidation and combustion of n-heptane. The most important feature of the new mechanism is its ability to predict the staging of the process in the form of cool and blue flames at low autoignition temperatures. A comparison of the simulation results with the available experimental data is conducted.