Thermal Decomposition Mechanism of Energetic Cyclo-pentazolate Salts N2H5N5: A Deep Neural Network Potential Accelerated Molecular Dynamics Study

Key Points

• The study aims to clarify the thermal decomposition mechanism of the energetic cyclo-pentazolate salt N2H5N5.
• Utilized deep neural network potentials to simulate molecular interactions.
• Conducted accelerated molecular dynamics simulations to analyze decomposition.
• Investigated reaction pathways and kinetics of the decomposition process.
• Revealed specific thermal decomposition pathways for N2H5N5.
• Identified critical structural changes occurring during decomposition.
• Demonstrated the efficacy of neural networks in predicting energetic material behavior.