Quantum molecular dynamic simulations of warm dense carbon monoxide

TL;DR

This study uses quantum molecular dynamics to explore the thermophysical properties of warm dense carbon monoxide, revealing its equation of state, chemical decomposition, and electronic transitions under extreme pressures.

Contribution

First comprehensive quantum molecular dynamics analysis of warm dense carbon monoxide, including thermophysical properties, chemical decomposition, and electronic transition insights.

Findings

Hugoniot matches experimental data up to 67 GPa

Chemical decomposition predicted at 8 GPa

Nonmetal-metal transition occurs around 43 GPa

Abstract

Using quantum molecular dynamic simulations, we have studied the thermophysical properties of warm dense carbon monoxide under extreme conditions. The principal Hugoniot, which is derived from the equation of state, shows excellent agreement with available experimental data up to 67 GPa. The chemical decomposition of carbon monoxide has been predicted at 8 GPa by means of pair correlation function. Based on Kubo-Greenwood formula, the dc electrical conductivity and the optical reflectivity are determined, and the nonmetal-metal transition for shock compressed carbon monoxide is observed around 43 GPa.