Comparison of RP‑3 Pyrolysis Reactions betweenSurrogates and 45-Component Model by ReaxFF Molecular Dynamics Simulations

This work compares pyrolysis reactions of 3- and 4-component surrogate models of RP-3 aviation fuel by a ReaxFF molecular dynamics (MD) simulation method. To evaluate the reactivity of the two RP-3 surrogate models, a multi-component baseline model that consists of 45 components was constructed as a representative of real RP-3 fuel. Reactive MD simulations of RP-3 fuel pyrolysis were performed for the two simple surrogate models and the multi-component baseline model using the GPU code of GMD-Reax. Reaction pathways were analyzed with aid of the unique software of VARxMD. The main product yield and the initial reaction pathways in heat-up pyrolysis simulations of the two RP-3 surrogate models are found different from those in the 45-component model. In comparison to the 45-component baseline model, the weight fraction of C2H4 generated can be 15% higher for the 4-component surrogate model and 10% higher for the 3-component surrogate model. Because the C2H4 molecules in RP-3 pyrolysis are mainly produced t...