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.

中文翻译：

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爆炸产物（H ₂ O，CO ₂和N ₂）的二元混合系统在极高的压力和温度下的相互作用机理的认识

我们从头进行了分子动力学模拟，以研究高温高压下爆炸产物（H ₂ O，CO ₂和N ₂）的二元混合物系统的相互作用机理。发现在极端条件下CO ₂ N ₂系统中没有反应。仅在4000 K和50 GPa时，H ₂ O和N ₂的混合物才开始分解。与上述两种混合物相比，即使在相对较低的温度和压力下，H ₂ O和CO ₂混合物也可以容易地反应并最终形成不同的反应产物。温度对H _2中的相互作用产生负面影响O CO ₂系统。