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

Abstract

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.

Authors:
ORCiD logo [1]; ORCiD logo [1];  [1]; ORCiD logo [1]
  1. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1630405
Alternate Identifier(s):
OSTI ID: 1579287
Report Number(s):
LLNL-JRNL-790302
Journal ID: ISSN 0021-9606; 988179
Grant/Contract Number:  
AC52-07NA27344
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 151; Journal Issue: 22; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Wu, Christine J., Young, David A., Sterne, Philip A., and Myint, Philip C. Equation of state for a chemically dissociative, polyatomic system: Carbon dioxide. United States: N. p., 2019. Web. https://doi.org/10.1063/1.5128127.
Wu, Christine J., Young, David A., Sterne, Philip A., & Myint, Philip C. Equation of state for a chemically dissociative, polyatomic system: Carbon dioxide. United States. https://doi.org/10.1063/1.5128127
Wu, Christine J., Young, David A., Sterne, Philip A., and Myint, Philip C. Wed . "Equation of state for a chemically dissociative, polyatomic system: Carbon dioxide". United States. https://doi.org/10.1063/1.5128127. https://www.osti.gov/servlets/purl/1630405.
@article{osti_1630405,
title = {Equation of state for a chemically dissociative, polyatomic system: Carbon dioxide},
author = {Wu, Christine J. and Young, David A. and Sterne, Philip A. and Myint, Philip C.},
abstractNote = {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.},
doi = {10.1063/1.5128127},
journal = {Journal of Chemical Physics},
number = 22,
volume = 151,
place = {United States},
year = {2019},
month = {12}
}

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