Understanding the N2/H2O/CO2 reactions mechanism in extreme conditions using reactive molecular dynamic simulations

Abstract

In order to gain an atomistic-level understanding of the ternary mixtures of detonation gas molecular N₂, H₂O, and CO₂ under high temperatures and pressures, the reactive molecular dynamics simulation has been implemented with the help of the ReaxFF reaction force field. Results show that the ternary system will occur phase separation at low temperature under the same pressure by equations of state (EOS). The lower the external temperature under the same pressure or the higher the pressure under the same temperature is, the easier the carbon clusters exist.