Reactive molecular dynamics study on the thermal decomposition reaction of a triple-base solid propellant

Abstract

The study of the combustion property of newly designed propellant by means of computational simulation is an e cient pathway for assessment and could avoid exposure to hazardous chemicals. An RDX modi ed triple-base solid propellant formula was proposed in this study. Reactive molecular dynamics simulations employing ReaxFF-lg force eld were performed to explore the thermal decomposition property of the propellant for a variety of temperatures. The reaction kinetics of the system and major ingredients were analyzed and the apparent decomposition activation energies were calculated. The population of decomposition intermediates and products is thoroughly investigated. H2O is consumed at high temperatures indicating a water-gas reaction that could reduce carbon clusters during the combustion of solid propellant. The water-gas reaction, as well as the population of H 2 at high temperature, point out the way of adjusting the formula of the propellant, that is adds fuel and oxidizer to improve combustion temperature and oxygen balance.

Multi-aspect simulation insight on thermolysis mechanism and interaction of NTO/HMX-based plastic-bonded explosives: a new conception of the mixed explosive model

“…The characteristics of NTO and HMX's unit cells, as well as other relevant information, are presented in Table S1 (ESI†). A layered model for two kinds of molecular crystals is built, rather than following the example set by the work of other individuals to use a model that is entirely mixed, 38–40 which is a novel and reasonable decision. This is the case because the two types of explosives, even at a microscopic scale, that form PBXs cannot be combined at the molecular level.…”

Mechanism of AZDEGDN accelerating the decomposition of nitrocellulose: Insights from reactive molecular simulations

“…The appropriate force eld is the key to molecular simulation, and the ReaxFF is the latest generation of molecular force eld, which not only has the basic properties of traditional force elds, but also can simulate the process of chemical reaction by judging the formation or breaking of chemical bonds in molecules, and iterates circularly (Li et al 2021). The ReaxFF-lg developed by Liu (2011) has been widely used in energetic materials and polymers, and was selected for this simulation (Wang et al 2017;Yi et al 2022; Sha and Zhang 2023). The ReaxFF package in LAMMPS was utilized to optimize and calculate the degradation process of NC and NC/AZDEGDN models.…”

Recent ReaxFF MD studies on pyrolysis and combustion mechanisms of aviation/aerospace fuels and energetic additives

“…Yi et al 95 evaluated the pyrolysis of an RDX modified triple-base solid propellant. Analysis of pyrolysis products shows that carbon clusters react with H 2 O at high temperature to generate more H 2 , and the pyrolysis products are more abundant at high temperature.…”