Thermophysical properties of liquid carbon dioxide under shock compressions: Quantum molecular dynamic simulations

TL;DR

This paper uses quantum molecular dynamics to study the behavior of liquid carbon dioxide under shock compression, revealing dissociation, phase transition, and optical property changes consistent with experiments.

Contribution

It introduces a simulation approach to analyze the thermophysical, electrical, and optical properties of CO2 under shock, providing new insights into its dissociation and phase transitions.

Findings

Dissociation occurs between 40-50 GPa along the Hugoniot.

Nonmetal-metal transition observed during decomposition.

Optical properties are predicted under shock conditions.

Abstract

Quantum molecular dynamic simulations are introduced to study the dynamical, electrical, and optical properties of carbon dioxide under dynamic compressions. The principal Hugoniot derived from the calculated equation of states is demonstrated to be well accordant with experimental results. Molecular dissociation and recombination are investigated through pair correlation functions, and decomposition of carbon dioxide is found to be between 40 and 50 GPa along the Hugoniot, where nonmetal-metal transition is observed. In addition, the optical properties of shock compressed carbon dioxide are also theoretically predicted along the Hugoniot.