The thermal decomposition mechanism of energetic cyclopentazolate salt N 2 H 5 N 5 : a deep neural network potential accelerated molecular dynamics study
Abstract
A neural network potential for N 2 H 5 N 5 used in MD simulations shows thermal decomposition initiates via dehydrogenation of N 2 H 5 + and ring opening of N 5 − , forming N 2 and NH 3 , differing from radical chemistry in CHON explosives.
Fields of Study & Subjects
Energetic Materials and Combustion
Thermal and Kinetic Analysis
Advanced Physical and Chemical Molecular Interactions
Publication details
- Journal / source
- Physical Chemistry Chemical Physics
- Volume
- 28
- Issue
- 14
- Pages
- 8408–8418
- Publication date
- 1 January 2026
- Language
- EN