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Figure 1. 

Optimized n-heptane structure with corresponding BDEs (kcal/mol).

Figure 2. 

PES of H- and HO₂-initiated H-abstraction from n-heptane.

Figure 3. 

PES of NO₂-initiated H-abstraction from n-heptane.

Figure 4. 

PES of heptyls' isomerization and decomposition reactions.

Figure 5. 

Comparison of overall rate constants calculated for n-C₇H₁₆ + H/HO₂ with other kinetic mechanisms^{[12,21,27,44]}.

Figure 6. 

The rate constants of H- and HO₂-initiated H-abstraction and corresponding branching ratios.

Figure 7. 

Comparison of the overall rate constants calculated for n-C₇H₁₆ + NO₂ with other kinetic mechanisms^[8,43,45].

Figure 8. 

The rate constants of NO₂-initiated H-abstraction and corresponding branching ratios.

Figure 9. 

The rate constants of heptyls' isomerization and decomposition of at HPL.

Figure 10. 

Impact of varying pressures on isomerization and decomposition rate constants.

Figure 11. 

Comparison of the influence of NO₂ addition on n-heptane IDTs at ϕ = 1.0 and P = 2 atm^[48]. The symbol, dashed line, and solid line represent experimental data, the original model, and the updated model, respectively.