Molecular Dynamics Simulation on the Pyrolysis Process of PODE3-5

This paper investigates the pyrolysis of PODEn (n = 3, 4, 5) using ReaxFF molecular dynamics simulation. A large-scale model, which contains 2000 molecules, is simulated at 3000 K. The higher frequencies initial decomposition reaction α or β C-O bond show that in not easy to break, approximately half number other type dissociation. Furthermore, dissociation energies (BDEs) are calculated method. BDE than bond, ~3–11 kcal/mol, indicating one factors causing different proportions bonds broken. evolution products also investigated. results reveal long-chain from prone further reaction, while a large amount CH3O and CH3 remains system. helps explain difficulty reactions. consistent with result chemical kinetic C2 species relatively low, especially for C2H4 C2H3, around zero. supports ability reduce soot emission.