Ab initio simulations of thermodynamic and chemical properties of detonation product mixtures.

摘要: Thermodynamic and chemical properties of simple fluids N2, CO2, H2O their binary ternary mixtures have been studied using density functional theory simulations in a high pressure temperature regime. We show that N2 with follow an ideal behavior over large range. On the contrary, water molecule is observed to dissociate as either or increases. Dramatic consequences are when mixed carbon dioxide at extreme conditions. Indeed, new formed, CO3H2, thermodynamic mixture strongly deviates from ideality. Chemistry occurring conditions then discussed context detonation product modeling.