Equation of state for a chemically dissociative, polyatomic system: Carbon dioxide

A notorious challenge in high-pressure science is to develop an equation of state (EOS) that explicitly treats chemical reactions. For instance, many materials tend to dissociate at high pressures and temperatures where the chemical bonds that hold them together break down. We present an EOS for carbon dioxide (CO2) that allows for dissociation and captures the key material behavior in a wide range of pressure–temperature conditions. Carbon dioxide is an ideal prototype for the development of a wide-ranging EOS that allows for chemical-dissociation equilibria since it is one of the simplest polyatomic systems and because it is of great interest in planetary science and in the study of detonations. Here, we show that taking dissociation into account significantly improves the accuracy of the resulting EOS compared to other EOSs that either neglect chemistry completely or treat CO2 dissociation in a more rudimentary way.A notorious challenge in high-pressure science is to develop an equation of state (EOS) that explicitly treats chemical reactions. For instance, many materials tend to dissociate at high pressures and temperatures where the chemical bonds that hold them together break down. We present an EOS for carbon dioxide (CO2) that allows for dissociation and captures the key material behavior in a wide range of pressure–temperature conditions. Carbon dioxide is an ideal prototype for the development of a wide-ranging EOS that allows for chemical-dissociation equilibria since it is one of the simplest polyatomic systems and because it is of great interest in planetary science and in the study of detonations. Here, we show that taking dissociation into account significantly improves the accuracy of the resulting EOS compared to other EOSs that either neglect chemistry completely or treat CO2 dissociation in a more rudimentary way.