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

Wu, Christine J.; Young, David A.; Sterne, Philip A.; Myint, Philip C.

doi:10.1063/1.5128127

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

Journal Article · 10 December 2019 · Journal of Chemical Physics

DOI: https://doi.org/10.1063/1.5128127 · OSTI ID:1630405

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^[1]; Sterne, Philip A. ^[1];

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Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

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.

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Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1630405

Report Number(s):: LLNL-JRNL--790302; 988179

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 22 Vol. 151; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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