Figures (7)  Tables (1)

    • Figure 1. 

      Consumption of reactants in S1, S2, S3, S8, and S10.

    • Figure 2. 

      Proportions of typical cyclic structures (NPAHs, cycloalkanes) in S1, S2, S3, S8, and S10.

    • Figure 3. 

      Consumption of reactants in S4, S5, S6, S7 and S9.

    • Figure 4. 

      Changes in CN bonds in S4, S5, S6, S7, and S9.

    • Figure 5. 

      Proportions of typical cyclic structures (NPAHs, cycloalkanes) in S4, S5, S6, S7, and S9.

    • Figure 6. 

      The number of important intermediate products in the nitrogen-containing system.

    • Figure 7. 

      The amount of pyrrole, pyridine and soot precursors in the nitrogen-containing system.

    • System number Molecule number
      C4H6 C2H2 NH2 HCN
      S1 100 250 0 0
      S2 100 500 0 0
      S3 100 250 250 0
      S4 100 0 250 0
      S5 100 0 500 0
      S6 100 0 0 250
      S7 100 0 0 500
      S8 100 250 0 250
      S9 100 0 250 250
      S10 100 250 250 250

      Table 1. 

      Parameters of the molecular dynamics simulation system.