Insight into interaction mechanisms of binary mixture systems of explosion products (H2O, CO2, and N2) at extreme high pressures and temperatures

Abstract

We performed ab initio molecular dynamics simulations to study interaction mechanisms of binary mixture systems of explosion products (H2O, CO2, and N2) under high temperatures and pressures. It is found that there is no reactions in the CO2N2 system at extreme conditions. Only at 4000 K and 50 GPa, the mixture of H2O and N2 began to decompose. The H2O and CO2 mixture can readily react and ultimately form different reaction products even at a relatively low temperature and pressure in contrast with the above two mixtures. The temperature plays a negative effect on the interaction in the H2OCO2 system.