Insight into the interaction mechanisms of N-2/H2O/CO2/C mixture at extreme conditions by reactive molecular dynamic simulations


DOI: 10.1002/jccs.202100360

In this study, reactive molecular dynamics (RMD) is used to simulate the dynamics of a four-component mixture containing the detonation products H2O, CO2, N-2, and C under high temperatures coupled with high pressures. The thermodynamic properties and interactions of the system were analyzed, and the existence form of carbon clusters was clarified. The results show that the higher the temperature, the faster the potential energy of the system reaches the stable value. There are different types of carbon clusters formed in the system, and most of them include C, N, and O. Carbon clusters with only C atoms are very few. This is due to the high activity of the N and O radicals at high temperature, which form new bonds with the C atoms easily. Besides, the ring-shaped carbon clusters appear with the increase in pressure. It may be inferred that large carbon clusters are easy to form in the temperature range 2000-3000 K and pressure range 25-35 GPa. Our research provides a new insights into the interaction and thermodynamic properties of four-component detonation products under extreme conditions and is helpful for designing new explosives and establishing their equations of state.

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