The multicomponent self-consistent Ornstein—Zernike application for CO2, N2, O2 shock Hugoniots simulation

30th International Conference on Interaction of Intense Energy Fluxes with Matter

Anikeev, A.A.^1 ; Bogdanova, Yu.A.^1 ; Gubin, S.A.^1

National Research Nuclear University MEPhI (Moscow Engineering Physics Institute), Kashirskoe Shosse 31, Moscow

115409, Russia^1

关键词: Attraction force;    Hyper netted chains;    Integral-equation theory;    Mean spherical approximation;    Molecular interaction models;    Multi-component systems;    Multicomponent equations;    Shock compressions;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/653/1/012055/pdf
DOI  :  10.1088/1742-6596/653/1/012055

来源: IOP

【 摘 要 】

A multicomponent equation of state with wide range of applicability is required to simulate shock waves in CxNyOzmixtures. This problem demands fine molecular interaction model due to competition between repulsion and attraction forces during shock compression process. A self-consistent Ornstein-Zernike application (SCOZA) based on distribution function integral equation theory can be used for it. The hypernetted-chain/soft core mean spherical approximation (HMSA) for SCOZA has been successfully applied to dense fluid systems with ambidextrous interactions. However, it was not designed to simulate mixtures, such as shock products of CxNyOzsystem. The convenient way to simulate multicomponent systems is the van der Waals one-fluid model (vdWlf). It has been shown, that vdWlf is not good enough for CO2shock products at pressures higher, than 50 GPa. The multicomponent HMSA closure application based on partial version of the virial theorem has been offered in this paper. It is verified by molecular Monte-Carlo simulation at pressures up to 160 GPa with accuracy about 1-2%.