Uncovering the decomposition mechanism of nitrate ester plasticized polyether (NEPE): a neural network potential simulation.

Nitrate ester plasticized polyether (NEPE) propellants have attracted widespread attention due to their high energy density and excellent low-temperature mechanical properties. However, little is known about the thermal decomposition process of the NEPE propellant, particularly lacking microscale models and interaction mechanisms. This work aims to establish a high-precision and efficient neural network potential (NNP) model covering the NEPE matrix, describing its mechanical behavior and detailed thermal decomposition mechanisms.

The thermal decomposition mechanism of RDX/AP composites: neural network MD simulations.

A neural network potential (NNP) is developed to investigate the decomposition mechanism of RDX, AP, and their composites. Utilizing an dataset, the NNP is evaluated in terms of atomic energy and forces, demonstrating strong agreement with calculations. Numerical stability tests across a range of timesteps reveal excellent stability compared to the state-of-the-art ReaxFF models.