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

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:

^[1];

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

^[1]

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

Publication Date:: 2019-12-11

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; TRN: US2200941

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.  doi:10.1063/1.5128127.

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                    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

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                    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.

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@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}

}

Copy to clipboard

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Works referenced in this record:

Fate of carbonates within oceanic plates subducted to the lower mantle, and a possible mechanism of diamond formation
journal, February 2008

Seto, Yusuke; Hamane, Daisuke; Nagai, Takaya
Physics and Chemistry of Minerals, Vol. 35, Issue 4
DOI: 10.1007/s00269-008-0215-9

Investigation of hardness in tetrahedrally bonded nonmolecular ${CO}_{2}$ solids by density-functional theory
journal, December 2000

Dong, Jianjun; Tomfohr, John K.; Sankey, Otto F.
Physical Review B, Vol. 62, Issue 22
DOI: 10.1103/physrevb.62.14685

Equation of state of shock‐compressed liquids: Carbon dioxide and air
journal, October 1991

Nellis, W. J.; Mitchell, A. C.; Ree, F. H.
The Journal of Chemical Physics, Vol. 95, Issue 7
DOI: 10.1063/1.461665

Equations of state and shock-driven chemistry in poly(dimethylsiloxane)-based foams
conference, January 2018

Maerzke, Katie A.; Coe, Joshua D.; Fredenburg, D. Anthony
SHOCK COMPRESSION OF CONDENSED MATTER - 2017: Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter, AIP Conference Proceedings
DOI: 10.1063/1.5044866

Novel high-pressure structures of MgCO3, CaCO3 and CO2 and their role in Earth's lower mantle
journal, August 2008

Oganov, Artem R.; Ono, Shigeaki; Ma, Yanming
Earth and Planetary Science Letters, Vol. 273, Issue 1-2
DOI: 10.1016/j.epsl.2008.06.005

SQDFT: Spectral Quadrature method for large-scale parallel $O (N)$ Kohn–Sham calculations at high temperature
journal, March 2018

Suryanarayana, Phanish; Pratapa, Phanisri P.; Sharma, Abhiraj
Computer Physics Communications, Vol. 224
DOI: 10.1016/j.cpc.2017.12.003

Properties of carbon clusters in TNT detonation products: Graphite‐diamond transition
journal, September 1987

van Thiel, Mathias; Ree, Francis H.
Journal of Applied Physics, Vol. 62, Issue 5
DOI: 10.1063/1.339575

Onset of convection with fluid compressibility and interface movement
journal, September 2013

Myint, Philip C.; Firoozabadi, Abbas
Physics of Fluids, Vol. 25, Issue 9
DOI: 10.1063/1.4821743

High Pressure Solid State Chemistry of Carbon Dioxide
journal, January 2007

Santoro, M.; Gorelli, F. A.
ChemInform, Vol. 38, Issue 3
DOI: 10.1002/chin.200703241

Crystalline polymeric carbon dioxide stable at megabar pressures
journal, August 2018

Dziubek, Kamil F.; Ende, Martin; Scelta, Demetrio
Nature Communications, Vol. 9, Issue 1
DOI: 10.1038/s41467-018-05593-8

New Transformations of CO2 at High Pressures and Temperatures
text, January 2001

Hemley, Russell J.; Mao, Ho-Kwang; Tschauner, Oliver
The American Physical Society
DOI: 10.17877/de290r-3695

Equations of state for polyethylene and its shock-driven decomposition products
journal, July 2019

Maerzke, Katie A.; Coe, Joshua D.; Ticknor, Christopher
Journal of Applied Physics, Vol. 126, Issue 4
DOI: 10.1063/1.5099371

A New Equation of State for Carbon Dioxide Covering the Fluid Region from the Triple‐Point Temperature to 1100 K at Pressures up to 800 MPa
journal, November 1996

Span, Roland; Wagner, Wolfgang
Journal of Physical and Chemical Reference Data, Vol. 25, Issue 6
DOI: 10.1063/1.555991

Shock-compressed carbon dioxide: Liquid measurements and comparisons with selected models
journal, April 1991

Schott, Gamy L.
High Pressure Research, Vol. 6, Issue 3
DOI: 10.1080/08957959108203209

An accurate equation of state for the exponential-6 fluid applied to dense supercritical nitrogen
journal, November 1998

Fried, Laurence E.; Howard, W. Michael
The Journal of Chemical Physics, Vol. 109, Issue 17
DOI: 10.1063/1.476520

Carbon dioxide emissions from Deccan Volcanism and a K/T boundary Greenhouse Effect
journal, August 1990

Caldeira, Ken; Rampino, Michael R.
Geophysical Research Letters, Vol. 17, Issue 9
DOI: 10.1029/gl017i009p01299

Structural Evolution of Carbon Dioxide under High Pressure
journal, September 2013

Lu, Cheng; Miao, Maosheng; Ma, Yanming
Journal of the American Chemical Society, Vol. 135, Issue 38
DOI: 10.1021/ja404854x

Predicting the phase diagram of solid carbon dioxide at high pressure from first principles
journal, March 2019

Han, Yanqiang; Liu, Jinfeng; Huang, Lei
npj Quantum Materials, Vol. 4, Issue 1
DOI: 10.1038/s41535-019-0149-0

High-pressure polymeric phases of carbon dioxide
journal, March 2009

Sun, J.; Klug, D. D.; Martonak, R.
Proceedings of the National Academy of Sciences, Vol. 106, Issue 15
DOI: 10.1073/pnas.0812624106

Predicting finite-temperature properties of crystalline carbon dioxide from first principles with quantitative accuracy
journal, January 2016

Heit, Yonaton N.; Nanda, Kaushik D.; Beran, Gregory J. O.
Chemical Science, Vol. 7, Issue 1
DOI: 10.1039/c5sc03014e

Theoretical Investigation of High Pressure Phases of Carbon Dioxide
journal, August 2000

Holm, Bengt; Ahuja, Rajeev; Belonoshko, Anatoli
Physical Review Letters, Vol. 85, Issue 6
DOI: 10.1103/physrevlett.85.1258

Carbon dioxide shock and reshock equation of state data to 8 Mbar: Experiments and simulations
journal, June 2013

Root, Seth; Cochrane, Kyle R.; Carpenter, John H.
Physical Review B, Vol. 87, Issue 22
DOI: 10.1103/physrevb.87.224102

Partially collapsed cristobalite structure in the non molecular phase V in CO2
journal, March 2012

Santoro, M.; Gorelli, F. A.; Bini, R.
Proceedings of the National Academy of Sciences, Vol. 109, Issue 14
DOI: 10.1073/pnas.1118791109

Prediction of a high-pressure phase transition and other properties of solid ${CO}_{2}$ at low temperatures
journal, September 1988

Kuchta, B.; Etters, R. D.
Physical Review B, Vol. 38, Issue 9
DOI: 10.1103/physrevb.38.6265

Empirical equations of state for solids
journal, October 1975

Towle, Laird C.
Applied Physics, Vol. 8, Issue 2
DOI: 10.1007/bf00896029

Crystal structure of bent carbon dioxide phase IV
journal, July 2003

Park, J. -H.; Yoo, C. S.; Iota, V.
Physical Review B, Vol. 68, Issue 1
DOI: 10.1103/physrevb.68.014107

Crystal structure of pseudo-six-fold carbon dioxide phase II at high pressures and temperatures
journal, February 2002

Yoo, C. S.; Kohlmann, H.; Cynn, H.
Physical Review B, Vol. 65, Issue 10
DOI: 10.1103/physrevb.65.104103

Phase diagram of carbon dioxide: update and challenges
journal, March 2011

Yoo, Choong-Shik; Sengupta, Amartya; Kim, Minseob
High Pressure Research, Vol. 31, Issue 1
DOI: 10.1080/08957959.2010.523000

Quartzlike Carbon Dioxide: An Optically Nonlinear Extended Solid at High Pressures and Temperatures
journal, March 1999

Iota, V.
Science, Vol. 283, Issue 5407
DOI: 10.1126/science.283.5407.1510

In situ high P-T Raman spectroscopy and laser heating of carbon dioxide
journal, January 2004

Santoro, Mario; Lin, Jung-fu; Mao, Ho-kwang
The Journal of Chemical Physics, Vol. 121, Issue 6
DOI: 10.1063/1.1758936

X-ray crystallography of simple molecular solids up to megabar pressures: application to solid oxygen and carbon dioxide
journal, January 2014

Datchi, Dr. Frédéric; Weck, Dr. Gunnar
Zeitschrift für Kristallographie – Crystalline Materials, Vol. 229, Issue 2
DOI: 10.1515/zkri-2013-1669

Structure of Carbon Dioxide Phase IV: Breakdown of the Intermediate Bonding State Scenario
journal, October 2009

Datchi, Frédéric; Giordano, Valentina M.; Munsch, Pascal
Physical Review Letters, Vol. 103, Issue 18
DOI: 10.1103/physrevlett.103.185701

Melting curve and fluid equation of state of carbon dioxide at high pressure and high temperature
journal, August 2006

Giordano, Valentina M.; Datchi, Frédéric; Dewaele, Agnès
The Journal of Chemical Physics, Vol. 125, Issue 5
DOI: 10.1063/1.2215609

Pressure-Induced Solid Carbonates from Molecular CO2 by Computer Simulation
journal, April 1999

Serra, S.
Science, Vol. 284, Issue 5415
DOI: 10.1126/science.284.5415.788

High-Pressure Molecular Phases of Solid Carbon Dioxide
journal, August 2003

Bonev, S. A.; Gygi, F.; Ogitsu, T.
Physical Review Letters, Vol. 91, Issue 6
DOI: 10.1103/physrevlett.91.065501

High pressure solid state chemistry of carbon dioxide
journal, January 2006

Santoro, M.; Gorelli, F. A.
Chemical Society Reviews, Vol. 35, Issue 10
DOI: 10.1039/b604306m

Linear Carbon Dioxide in the High-Pressure High-Temperature Crystalline Phase IV
journal, November 2004

Gorelli, Federico A.; Giordano, Valentina M.; Salvi, Pier R.
Physical Review Letters, Vol. 93, Issue 20
DOI: 10.1103/physrevlett.93.205503

Purgatorio—a new implementation of the Inferno algorithm
journal, May 2006

Wilson, B.; Sonnad, V.; Sterne, P.
Journal of Quantitative Spectroscopy and Radiative Transfer, Vol. 99, Issue 1-3
DOI: 10.1016/j.jqsrt.2005.05.053

Theoretical predictions suggest carbon dioxide phases III and VII are identical
journal, January 2017

Sontising, Watit; Heit, Yonaton N.; McKinley, Jessica L.
Chem. Sci., Vol. 8, Issue 11
DOI: 10.1039/c7sc03267f

The melting curve of five gases to 30 kb
journal, June 1967

Grace, J. D.; Kennedy, G. C.
Journal of Physics and Chemistry of Solids, Vol. 28, Issue 6
DOI: 10.1016/0022-3697(67)90214-4

Thermophysical properties of liquid carbon dioxide under shock compressions: Quantum molecular dynamic simulations
journal, October 2010

Wang, Cong; Zhang, Ping
The Journal of Chemical Physics, Vol. 133, Issue 13
DOI: 10.1063/1.3491834

A new quotidian equation of state (QEOS) for hot dense matter
journal, January 1988

More, R. M.; Warren, K. H.; Young, D. A.
Physics of Fluids, Vol. 31, Issue 10
DOI: 10.1063/1.866963

Non-molecular Carbon Dioxide (CO2) Solids
journal, January 2000

Dong, J.
Science, Vol. 287, Issue 5450
DOI: 10.1126/science.287.5450.11a

Crystal Structure of the High-Pressure Phase of Solid CO2
journal, January 1994

Aoki, K.; Yamawaki, H.; Sakashita, M.
Science, Vol. 263, Issue 5145
DOI: 10.1126/science.263.5145.356

A new global equation of state model for hot, dense matter
journal, September 1995

Young, David A.; Corey, Ellen M.
Journal of Applied Physics, Vol. 78, Issue 6
DOI: 10.1063/1.359955

Polymerization of Carbon Dioxide: A Chemistry View of Molecular-to-Nonmolecular Phase Transitions
journal, November 2011

Sengupta, Amartya; Kim, Minseob; Yoo, Choong-Shik
The Journal of Physical Chemistry C, Vol. 116, Issue 3
DOI: 10.1021/jp204373t

Equation of state, occupation probabilities and conductivities in the average atom Purgatorio code
journal, May 2007

Sterne, P. A.; Hansen, S. B.; Wilson, B. G.
High Energy Density Physics, Vol. 3, Issue 1-2
DOI: 10.1016/j.hedp.2007.02.037

Crossover from melting to dissociation of CO2 under pressure: Implications for the lower mantle
journal, September 2011

Litasov, Konstantin D.; Goncharov, Alexander F.; Hemley, Russell J.
Earth and Planetary Science Letters, Vol. 309, Issue 3-4
DOI: 10.1016/j.epsl.2011.07.006

New Transformations of ${CO}_{2}$ at High Pressures and Temperatures
journal, July 2001

Tschauner, Oliver; Mao, Ho-kwang; Hemley, Russell J.
Physical Review Letters, Vol. 87, Issue 7
DOI: 10.1103/physrevlett.87.075701

Stability of dense liquid carbon dioxide
journal, August 2012

Boates, B.; Teweldeberhan, A. M.; Bonev, S. A.
Proceedings of the National Academy of Sciences, Vol. 109, Issue 37
DOI: 10.1073/pnas.1120243109

Vibrational studies on ${CO}_{2}$ up to 40 GPa by Raman spectroscopy at room temperature
journal, January 1998

Olijnyk, H.; Jephcoat, A. P.
Physical Review B, Vol. 57, Issue 2
DOI: 10.1103/physrevb.57.879

Dry ice II, a new polymorph of CO2
journal, June 1983

Liu, Lin-gun
Nature, Vol. 303, Issue 5917
DOI: 10.1038/303508a0

Shock equation of state of a multi-phase epoxy-based composite (Al–MnO2-epoxy)
journal, May 2010

Jordan, Jennifer L.; Dattelbaum, Dana M.; Sutherland, Gerrit
Journal of Applied Physics, Vol. 107, Issue 10
DOI: 10.1063/1.3357314

An equation of state for carbon dioxide valid from zero to extreme pressures
journal, September 1994

Sterner, S. Michael; Pitzer, Kenneth S.
Contributions to Mineralogy and Petrology, Vol. 117, Issue 4
DOI: 10.1007/bf00307271

Advances in CO₂ capture technology—The U.S. Department of Energy's Carbon Sequestration Program
journal, January 2008

Figueroa, José D.; Fout, Timothy; Plasynski, Sean
International Journal of Greenhouse Gas Control, Vol. 2, Issue 1, p. 9-20
DOI: 10.1016/s1750-5836(07)00094-1

Molecular carbon dioxide at high pressure and high temperature
journal, February 2007

Giordano, V. M.; Datchi, F.
Europhysics Letters (EPL), Vol. 77, Issue 4
DOI: 10.1209/0295-5075/77/46002

Nonlinear Carbon Dioxide at High Pressures and Temperatures
journal, January 2001

Yoo, Choong-Shik; Iota, Valentin; Cynn, Hyunchae
Physical Review Letters, Vol. 86, Issue 3
DOI: 10.1103/physrevlett.86.444

Structural and optical properties of liquid CO ₂ for pressures up to 1 TPa
journal, February 2011

Boates, B.; Hamel, S.; Schwegler, E.
The Journal of Chemical Physics, Vol. 134, Issue 6
DOI: 10.1063/1.3549593

The compression of solid CO ₂ at 296 K to 10 GPa
journal, December 1982

Olinger, Bart
The Journal of Chemical Physics, Vol. 77, Issue 12
DOI: 10.1063/1.443828

Equation of state and anharmonicity of carbon dioxide phase I up to 12 GPa and 800 K
journal, October 2010

Giordano, Valentina M.; Datchi, Frédéric; Gorelli, Federico A.
The Journal of Chemical Physics, Vol. 133, Issue 14
DOI: 10.1063/1.3495951

The melting curve of five gases to 30 KB
journal, January 1967

Grace, J.; Kennedy, G. C.
Solid State Communications, Vol. 5, Issue 1
DOI: 10.1016/0038-1098(67)90062-2

Structure of Polymeric Carbon Dioxide ${CO}_{2} − V$
journal, March 2012

Datchi, Frédéric; Mallick, Bidyut; Salamat, Ashkan
Physical Review Letters, Vol. 108, Issue 12
DOI: 10.1103/physrevlett.108.125701

Exp6-polar thermodynamics of dense supercritical water
journal, May 2008

Bastea, Sorin; Fried, Laurence E.
The Journal of Chemical Physics, Vol. 128, Issue 17
DOI: 10.1063/1.2913055

Phase Diagram of Carbon Dioxide: Evidence for a New Associated Phase
journal, June 2001

Iota, Valentin; Yoo, Choong-Shik
Physical Review Letters, Vol. 86, Issue 26
DOI: 10.1103/physrevlett.86.5922

Pressure dependent stability and structure of carbon dioxide—A density functional study including long-range corrections
journal, November 2013

Gohr, Sebastian; Grimme, Stefan; Söhnel, Tilo
The Journal of Chemical Physics, Vol. 139, Issue 17
DOI: 10.1063/1.4826929

Prospects for subsurface CO ₂ sequestration
journal, April 2010

Firoozabadi, Abbas; Myint, Philip C.
AIChE Journal, Vol. 56, Issue 6
DOI: 10.1002/aic.12287

Introduction to the physics of the earth's interior
journal, June 1992

Bukowinski, M. S. T.
Physics of the Earth and Planetary Interiors, Vol. 71, Issue 3-4
DOI: 10.1016/0031-9201(92)90078-a

Crystal Structure of Carbon Dioxide at High Pressure: “Superhard” Polymeric Carbon Dioxide
journal, December 1999

Yoo, C. S.; Cynn, H.; Gygi, F.
Physical Review Letters, Vol. 83, Issue 26
DOI: 10.1103/physrevlett.83.5527

CO2 in the mantle: Melting and solid–solid phase boundaries
journal, July 2013

Teweldeberhan, A. M.; Boates, B.; Bonev, S. A.
Earth and Planetary Science Letters, Vol. 373
DOI: 10.1016/j.epsl.2013.05.008

Compression and phase behavior of solid CO2 to half a megabar
journal, November 1984

Liu, Lin-gun
Earth and Planetary Science Letters, Vol. 71, Issue 1
DOI: 10.1016/0012-821x(84)90056-6

Structure and compressibility of the high-pressure molecular phase II of carbon dioxide
journal, April 2014

Datchi, Frédéric; Mallick, Bidyut; Salamat, Ashkan
Physical Review B, Vol. 89, Issue 14
DOI: 10.1103/physrevb.89.144101

Introduction to the Physics of the Earth's Interior
journal, February 2001

Hide, Raymond
Geophysical Journal International, Vol. 144, Issue 2
DOI: 10.1046/j.0956-540x.2000.01314.x

Equation of State for Solid Phase I of Carbon Dioxide Valid for Temperatures up to 800 K and Pressures up to 12 GPa
journal, December 2011

Martin Trusler, J. P.
Journal of Physical and Chemical Reference Data, Vol. 40, Issue 4
DOI: 10.1063/1.3664915

Synchrotron X-ray diffraction study for crystal structure of solid carbon dioxide CO ₂ -V
journal, March 2010

Seto, Y.; Nishio-Hamane, D.; Nagai, T.
Journal of Physics: Conference Series, Vol. 215
DOI: 10.1088/1742-6596/215/1/012015

High-pressure molecular phases of solid carbon dioxide
text, January 2003

Bonev, S. A.; Gygi, F.; Ogitsu, T.
arXiv
DOI: 10.48550/arxiv.cond-mat/0305370

Melting curve and fluid equation of state of carbon dioxide at high pressure and high temperature
text, January 2006

Giordano, Valentina M.; Datchi, Frédéric; Dewaele, Agnès
arXiv
DOI: 10.48550/arxiv.cond-mat/0607785

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

Abstract

Citation Formats

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A New Equation of State for Carbon Dioxide Covering the Fluid Region from the Triple‐Point Temperature to 1100 K at Pressures up to 800 MPa journal, November 1996

Shock-compressed carbon dioxide: Liquid measurements and comparisons with selected models journal, April 1991

An accurate equation of state for the exponential-6 fluid applied to dense supercritical nitrogen journal, November 1998

Carbon dioxide emissions from Deccan Volcanism and a K/T boundary Greenhouse Effect journal, August 1990

Structural Evolution of Carbon Dioxide under High Pressure journal, September 2013

Predicting the phase diagram of solid carbon dioxide at high pressure from first principles journal, March 2019

High-pressure polymeric phases of carbon dioxide journal, March 2009

Predicting finite-temperature properties of crystalline carbon dioxide from first principles with quantitative accuracy journal, January 2016

Theoretical Investigation of High Pressure Phases of Carbon Dioxide journal, August 2000

Carbon dioxide shock and reshock equation of state data to 8 Mbar: Experiments and simulations journal, June 2013

Partially collapsed cristobalite structure in the non molecular phase V in CO2 journal, March 2012

Prediction of a high-pressure phase transition and other properties of solid CO 2 at low temperatures journal, September 1988

Empirical equations of state for solids journal, October 1975

Crystal structure of bent carbon dioxide phase IV journal, July 2003

Crystal structure of pseudo-six-fold carbon dioxide phase II at high pressures and temperatures journal, February 2002

Phase diagram of carbon dioxide: update and challenges journal, March 2011

Quartzlike Carbon Dioxide: An Optically Nonlinear Extended Solid at High Pressures and Temperatures journal, March 1999

In situ high P-T Raman spectroscopy and laser heating of carbon dioxide journal, January 2004

X-ray crystallography of simple molecular solids up to megabar pressures: application to solid oxygen and carbon dioxide journal, January 2014

Structure of Carbon Dioxide Phase IV: Breakdown of the Intermediate Bonding State Scenario journal, October 2009

Melting curve and fluid equation of state of carbon dioxide at high pressure and high temperature journal, August 2006

Pressure-Induced Solid Carbonates from Molecular CO2 by Computer Simulation journal, April 1999

High-Pressure Molecular Phases of Solid Carbon Dioxide journal, August 2003

High pressure solid state chemistry of carbon dioxide journal, January 2006

Linear Carbon Dioxide in the High-Pressure High-Temperature Crystalline Phase IV journal, November 2004

Purgatorio—a new implementation of the Inferno algorithm journal, May 2006

Theoretical predictions suggest carbon dioxide phases III and VII are identical journal, January 2017

The melting curve of five gases to 30 kb journal, June 1967

Thermophysical properties of liquid carbon dioxide under shock compressions: Quantum molecular dynamic simulations journal, October 2010

A new quotidian equation of state (QEOS) for hot dense matter journal, January 1988

Non-molecular Carbon Dioxide (CO2) Solids journal, January 2000

Crystal Structure of the High-Pressure Phase of Solid CO2 journal, January 1994

A new global equation of state model for hot, dense matter journal, September 1995

Polymerization of Carbon Dioxide: A Chemistry View of Molecular-to-Nonmolecular Phase Transitions journal, November 2011

Equation of state, occupation probabilities and conductivities in the average atom Purgatorio code journal, May 2007

Crossover from melting to dissociation of CO2 under pressure: Implications for the lower mantle journal, September 2011

New Transformations of CO 2 at High Pressures and Temperatures journal, July 2001

Stability of dense liquid carbon dioxide journal, August 2012

Vibrational studies on CO 2 up to 40 GPa by Raman spectroscopy at room temperature journal, January 1998

Dry ice II, a new polymorph of CO2 journal, June 1983

Shock equation of state of a multi-phase epoxy-based composite (Al–MnO2-epoxy) journal, May 2010

An equation of state for carbon dioxide valid from zero to extreme pressures journal, September 1994

Advances in CO2 capture technology—The U.S. Department of Energy's Carbon Sequestration Program journal, January 2008

Molecular carbon dioxide at high pressure and high temperature journal, February 2007

Nonlinear Carbon Dioxide at High Pressures and Temperatures journal, January 2001

Structural and optical properties of liquid CO 2 for pressures up to 1 TPa journal, February 2011

The compression of solid CO 2 at 296 K to 10 GPa journal, December 1982

Equation of state and anharmonicity of carbon dioxide phase I up to 12 GPa and 800 K journal, October 2010

The melting curve of five gases to 30 KB journal, January 1967

Structure of Polymeric Carbon Dioxide CO 2 − V journal, March 2012

Exp6-polar thermodynamics of dense supercritical water journal, May 2008

Phase Diagram of Carbon Dioxide: Evidence for a New Associated Phase journal, June 2001

Pressure dependent stability and structure of carbon dioxide—A density functional study including long-range corrections journal, November 2013

Prospects for subsurface CO 2 sequestration journal, April 2010

Introduction to the physics of the earth's interior journal, June 1992

Crystal Structure of Carbon Dioxide at High Pressure: “Superhard” Polymeric Carbon Dioxide journal, December 1999

CO2 in the mantle: Melting and solid–solid phase boundaries journal, July 2013

Compression and phase behavior of solid CO2 to half a megabar journal, November 1984

Structure and compressibility of the high-pressure molecular phase II of carbon dioxide journal, April 2014

Introduction to the Physics of the Earth's Interior journal, February 2001

Equation of State for Solid Phase I of Carbon Dioxide Valid for Temperatures up to 800 K and Pressures up to 12 GPa journal, December 2011

Synchrotron X-ray diffraction study for crystal structure of solid carbon dioxide CO 2 -V journal, March 2010

High-pressure molecular phases of solid carbon dioxide text, January 2003

Melting curve and fluid equation of state of carbon dioxide at high pressure and high temperature text, January 2006

Fate of carbonates within oceanic plates subducted to the lower mantle, and a possible mechanism of diamond formation
journal, February 2008

Investigation of hardness in tetrahedrally bonded nonmolecular ${CO}_{2}$ solids by density-functional theory
journal, December 2000

Equation of state of shock‐compressed liquids: Carbon dioxide and air
journal, October 1991

Equations of state and shock-driven chemistry in poly(dimethylsiloxane)-based foams
conference, January 2018

Novel high-pressure structures of MgCO3, CaCO3 and CO2 and their role in Earth's lower mantle
journal, August 2008

SQDFT: Spectral Quadrature method for large-scale parallel $O (N)$ Kohn–Sham calculations at high temperature
journal, March 2018

Properties of carbon clusters in TNT detonation products: Graphite‐diamond transition
journal, September 1987

Onset of convection with fluid compressibility and interface movement
journal, September 2013

High Pressure Solid State Chemistry of Carbon Dioxide
journal, January 2007

Crystalline polymeric carbon dioxide stable at megabar pressures
journal, August 2018

New Transformations of CO2 at High Pressures and Temperatures
text, January 2001

Equations of state for polyethylene and its shock-driven decomposition products
journal, July 2019

A New Equation of State for Carbon Dioxide Covering the Fluid Region from the Triple‐Point Temperature to 1100 K at Pressures up to 800 MPa
journal, November 1996

Shock-compressed carbon dioxide: Liquid measurements and comparisons with selected models
journal, April 1991

An accurate equation of state for the exponential-6 fluid applied to dense supercritical nitrogen
journal, November 1998

Carbon dioxide emissions from Deccan Volcanism and a K/T boundary Greenhouse Effect
journal, August 1990

Structural Evolution of Carbon Dioxide under High Pressure
journal, September 2013

Predicting the phase diagram of solid carbon dioxide at high pressure from first principles
journal, March 2019

High-pressure polymeric phases of carbon dioxide
journal, March 2009

Predicting finite-temperature properties of crystalline carbon dioxide from first principles with quantitative accuracy
journal, January 2016

Theoretical Investigation of High Pressure Phases of Carbon Dioxide
journal, August 2000

Carbon dioxide shock and reshock equation of state data to 8 Mbar: Experiments and simulations
journal, June 2013

Partially collapsed cristobalite structure in the non molecular phase V in CO2
journal, March 2012

Prediction of a high-pressure phase transition and other properties of solid ${CO}_{2}$ at low temperatures
journal, September 1988

Empirical equations of state for solids
journal, October 1975

Crystal structure of bent carbon dioxide phase IV
journal, July 2003

Crystal structure of pseudo-six-fold carbon dioxide phase II at high pressures and temperatures
journal, February 2002

Phase diagram of carbon dioxide: update and challenges
journal, March 2011

Quartzlike Carbon Dioxide: An Optically Nonlinear Extended Solid at High Pressures and Temperatures
journal, March 1999

In situ high P-T Raman spectroscopy and laser heating of carbon dioxide
journal, January 2004

X-ray crystallography of simple molecular solids up to megabar pressures: application to solid oxygen and carbon dioxide
journal, January 2014

Structure of Carbon Dioxide Phase IV: Breakdown of the Intermediate Bonding State Scenario
journal, October 2009

Melting curve and fluid equation of state of carbon dioxide at high pressure and high temperature
journal, August 2006

Pressure-Induced Solid Carbonates from Molecular CO2 by Computer Simulation
journal, April 1999

High-Pressure Molecular Phases of Solid Carbon Dioxide
journal, August 2003

High pressure solid state chemistry of carbon dioxide
journal, January 2006

Linear Carbon Dioxide in the High-Pressure High-Temperature Crystalline Phase IV
journal, November 2004

Purgatorio—a new implementation of the Inferno algorithm
journal, May 2006

Theoretical predictions suggest carbon dioxide phases III and VII are identical
journal, January 2017

The melting curve of five gases to 30 kb
journal, June 1967

Thermophysical properties of liquid carbon dioxide under shock compressions: Quantum molecular dynamic simulations
journal, October 2010

A new quotidian equation of state (QEOS) for hot dense matter
journal, January 1988

Non-molecular Carbon Dioxide (CO2) Solids
journal, January 2000

Crystal Structure of the High-Pressure Phase of Solid CO2
journal, January 1994

A new global equation of state model for hot, dense matter
journal, September 1995

Polymerization of Carbon Dioxide: A Chemistry View of Molecular-to-Nonmolecular Phase Transitions
journal, November 2011

Equation of state, occupation probabilities and conductivities in the average atom Purgatorio code
journal, May 2007

Crossover from melting to dissociation of CO2 under pressure: Implications for the lower mantle
journal, September 2011

New Transformations of ${CO}_{2}$ at High Pressures and Temperatures
journal, July 2001

Stability of dense liquid carbon dioxide
journal, August 2012

Vibrational studies on ${CO}_{2}$ up to 40 GPa by Raman spectroscopy at room temperature
journal, January 1998

Dry ice II, a new polymorph of CO2
journal, June 1983

Shock equation of state of a multi-phase epoxy-based composite (Al–MnO2-epoxy)
journal, May 2010

An equation of state for carbon dioxide valid from zero to extreme pressures
journal, September 1994

Advances in CO₂ capture technology—The U.S. Department of Energy's Carbon Sequestration Program
journal, January 2008

Molecular carbon dioxide at high pressure and high temperature
journal, February 2007

Nonlinear Carbon Dioxide at High Pressures and Temperatures
journal, January 2001

Structural and optical properties of liquid CO ₂ for pressures up to 1 TPa
journal, February 2011

The compression of solid CO ₂ at 296 K to 10 GPa
journal, December 1982

Equation of state and anharmonicity of carbon dioxide phase I up to 12 GPa and 800 K
journal, October 2010

The melting curve of five gases to 30 KB
journal, January 1967

Structure of Polymeric Carbon Dioxide ${CO}_{2} − V$
journal, March 2012

Exp6-polar thermodynamics of dense supercritical water
journal, May 2008

Phase Diagram of Carbon Dioxide: Evidence for a New Associated Phase
journal, June 2001

Pressure dependent stability and structure of carbon dioxide—A density functional study including long-range corrections
journal, November 2013

Prospects for subsurface CO ₂ sequestration
journal, April 2010

Introduction to the physics of the earth's interior
journal, June 1992

Crystal Structure of Carbon Dioxide at High Pressure: “Superhard” Polymeric Carbon Dioxide
journal, December 1999

CO2 in the mantle: Melting and solid–solid phase boundaries
journal, July 2013

Compression and phase behavior of solid CO2 to half a megabar
journal, November 1984

Structure and compressibility of the high-pressure molecular phase II of carbon dioxide
journal, April 2014

Introduction to the Physics of the Earth's Interior
journal, February 2001

Equation of State for Solid Phase I of Carbon Dioxide Valid for Temperatures up to 800 K and Pressures up to 12 GPa
journal, December 2011

Synchrotron X-ray diffraction study for crystal structure of solid carbon dioxide CO ₂ -V
journal, March 2010

High-pressure molecular phases of solid carbon dioxide
text, January 2003

Melting curve and fluid equation of state of carbon dioxide at high pressure and high temperature
text, January 2006