Work

Kinetic modelling and reactivity of liquid nitromethane under detonation conditions

Year: 2025

Type: article

Abstract: Liquid nitromethane (NM) may undergo detonation under accidental stimuli, making kinetic modeling crucial for assessing the safety risks associated with its detonation. This study employs first-principles molecular dynamics to investigate chemical behavior of nitromethane under high temperature (>2000 K) and pressure (>1 GPa) conditions, revealing five previously unidentified intermediates (CH3NO2H, CH2NO2H, CH2NOH, CH2ONO2, NOCH2NO2) and establishing a nitromethane chemical kinetic model which include 543 elementary reactions and 79 species, which is successfully applied in the prediction of nitromethane detonation characteristics. The calculated detonation pressure (13.5 GPa) and reaction zone time (46 ns) are in agreement with the experimental values (11.5–12.0 GPa; 50–53 ns). We also uncover the delayed response mechanism in pure nitromethane detonation. The major pollutants, many CO (34.8%), and small amount of NH3 (1.7%), HCN (1.0%), etc. in nitromethane detonation products are found. These findings advance the fundamental understanding of nitromethane’s detonation reaction kinetics. Although the combustion and pyrolysis kinetics of nitromethane have been widely studied, its detonation kinetics and associated pollutant emission have not been fully explored. Here, the authors use molecular dynamics simulations to study the behaviour of nitromethane under detonation conditions, identifying reaction intermediates and establishing a kinetic model that allows them to predict the underlying mechanism and main detonation products.

Source: Communications Chemistry

DOI: 10.1038/s42004-025-01582-3