Reliability of Radial Distribution Functions Obtained from Muticomponent HMSA Integral Equation for CO2 Shock Product Mixture

Multicomponent hypernetted-chain/soft core mean spherical approximation (HMSA) was shown to be successfully applied for the problem of ambidextrous attractive/repulsive interaction simulation in dense fluids like shock compression products of CxNyOz liquid systems. This approximation provides high numerical accuracy for thermodynamic quantities due to its self-consistency. In addition, distribution function integral equation theory (DFIET) doesn’t require chemical equilibrium for simulated systems. Reproducible shock Hugoniot curves verify the macroscopic properties such as pressure and internal energy. Radial distribution function analysis, proposed in this paper, approves macroscopic and microscopic/structural short-range order properties both by molecular Monte-Carlo (MC) method for multicomponent dissociation products of liquid CO2 up to 160 GPa.