Thermal Decomposition Mechanism of Nitroglycerin by ReaxFF Reactive Molecular Dynamics Simulations. Issue 3 (17th February 2021)

• Record Type: Journal Article
• Authors: Zeng, Tao; Yang, Rongjie; Li, Jianmin; Tang, Weiqiang; Li, Dinghua
• Is Part Of: Combustion science and technology. Volume 193:Issue 3(2021)
• Page Start: 470
• Page End: 484
• Publication Date: 2021-02-17
• Subjects: Reactive molecular dynamics -- mechanism -- nitroglycerin (NG) -- reaction pathway; Combustion -- Periodicals; Combustion engineering -- Periodicals; 541.36105
• DOI: 10.1080/00102202.2019.1661999
• Languages: English
• ISSNs: 0010-2202

Abstract

ABSTRACT: The decomposition processes of nitroglycerin (NG) at various temperatures (2500, 2750, 3000, 3250 and 3500 K) are simulated by the reactive molecular dynamics simulations with ReaxFF-lg. The initial decomposition pathway of NG, the evolution of the main products and the reaction kinetic parameters for the different stages are analyzed. The results show that the main initial decomposition mechanisms of NG are O-NO2 bond dissociation and the hydrogen capture reaction of NO2 . The main products of NG thermal decomposition are NO2, NO, HNO, CO2, N2, and H2 O, while CO2, N2, and H2 O are the final products. As the temperature increases, the processes of O-NO2 bond dissociation and the hydrogen capture reaction of NO2 accelerate, resulting in accelerated decomposition of NG. The reaction kinetic parameters are calculated for three different reaction stages. The activation energy and the pre-exponential factor obtained in the initial decomposition stage are 69.58 kcal mol −1 and 32.53 s −1 . The activation energy and the pre-exponential factor obtained in the intermediate decomposition stage are 111.78 kcal mol −1 and 29.12 s −1 . At 3250 K, the rate constants of N2 and CO2 reach maximum while the rate constant of H2 O increases continuously with increasing temperature. Accordingly, the mechanism of initial thermal decomposition of NG under the high temperatures is proposed detailedly.