Energetics of polymeric carbon monoxide

Bonev, S. A.; Lipp, M. J.; Crowhurst, J. C.; McCarrick, J. F.

doi:10.1063/5.0058352

Title: Energetics of polymeric carbon monoxide

Journal Article · 02 August 2021 · Journal of Chemical Physics

DOI: https://doi.org/10.1063/5.0058352 · OSTI ID:1860853

^[1];

^[1]; McCarrick, J. F. ^[1]

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

The transformation of carbon monoxide (CO) from a molecular liquid to a polymeric solid under isothermal compression at room temperature is investigated using first principles theory. We report structural and thermodynamic properties from ambient density up to 2.45 g/cc obtained using density functional theory molecular dynamics simulations, including hybrid exchange corrections. The theoretical results are compared with newly obtained polymeric CO samples, synthesized in a large volume press. The explosive performance of polymeric CO is predicted and discussed. Under most favorable assumptions, it is found to be comparable to trinitrotoluene.

View Accepted Manuscript (DOE)

Cite

Export

Save

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:: 1860853

Report Number(s):: LLNL-JRNL-822275; 1033974

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 5 Vol. 155; ISSN 0021-9606

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

Country of Publication:: United States

Language:: English

References (39)

The Local Atomic Structures of Liquid CO at 3.6 GPa and Polymerized CO at 0 to 30 GPa from High-Pressure Pair Distribution Function Analysis Rademacher, Nadine; Bayarjargal, Lkhamsuren; Morgenroth, Wolfgang Chemistry - A European Journal, Vol. 20, Issue 36 https://doi.org/10.1002/chem.201403000	journal	July 2014
Chemical Equilibrium Detonation Bastea, Sorin; Fried, Laurence E. Shock Waves Science and Technology Library, Vol. 6 https://doi.org/10.1007/978-3-642-22967-1_1	book	September 2011
From simple to complex and backwards. Chemical reactions under very high pressure Bini, Roberto; Ceppatelli, Matteo; Citroni, Margherita Chemical Physics, Vol. 398 https://doi.org/10.1016/j.chemphys.2011.04.021	journal	April 2012
Sodium pentazolate: A nitrogen rich high energy density material Steele, Brad A.; Oleynik, Ivan I. Chemical Physics Letters, Vol. 643 https://doi.org/10.1016/j.cplett.2015.11.008	journal	January 2016
X-ray induced synthesis of a novel material: Stable, doped solid CO at ambient conditions Pravica, Michael; Evlyukhin, Egor; Cifligu, Petrika Chemical Physics Letters, Vol. 686 https://doi.org/10.1016/j.cplett.2017.08.053	journal	October 2017
Dense Carbon Monoxide to 160 GPa: Stepwise Polymerization to Two-Dimensional Layered Solid Ryu, Young-Jay; Kim, Minseob; Lim, Jinhyuk The Journal of Physical Chemistry C, Vol. 120, Issue 48 https://doi.org/10.1021/acs.jpcc.6b09434	journal	November 2016
Pressure-Induced Polymerization of Carbon Monoxide: Disproportionation and Synthesis of an Energetic Lactonic Polymer Evans, W. J.; Lipp, M. J.; Yoo, C. -S. Chemistry of Materials, Vol. 18, Issue 10 https://doi.org/10.1021/cm0524446	journal	May 2006
New phases and chemical reactions in solid carbon monoxide under pressure Katz, Allen I.; Schiferl, David; Mills, Robert L. The Journal of Physical Chemistry, Vol. 88, Issue 15 https://doi.org/10.1021/j150659a007	journal	July 1984
Polymerization of Carbon Dioxide: A Chemistry View of Molecular-to-Nonmolecular Phase Transitions Sengupta, Amartya; Kim, Minseob; Yoo, Choong-Shik The Journal of Physical Chemistry C, Vol. 116, Issue 3 https://doi.org/10.1021/jp204373t	journal	November 2011
Exploring High-Pressure Structures of N ₂ CO Zhu, Chunye; Li, Qian; Zhou, Yuanyuan The Journal of Physical Chemistry C, Vol. 118, Issue 47 https://doi.org/10.1021/jp509446t	journal	November 2014
Pressure Induced Reactivity of Solid CO by FTIR Studies Ceppatelli, Matteo; Serdyukov, Anton; Bini, Roberto The Journal of Physical Chemistry B, Vol. 113, Issue 19 https://doi.org/10.1021/jp900586a	journal	May 2009
Single-bonded cubic form of nitrogen Eremets, Mikhail I.; Gavriliuk, Alexander G.; Trojan, Ivan A. Nature Materials, Vol. 3, Issue 8 https://doi.org/10.1038/nmat1146	journal	July 2004
High-energy-density extended CO solid Lipp, Magnus J.; Evans, William J.; Baer, Bruce J. Nature Materials, Vol. 4, Issue 3 https://doi.org/10.1038/nmat1321	journal	February 2005
New materials from high-pressure experiments McMillan, Paul F. Nature Materials, Vol. 1, Issue 1 https://doi.org/10.1038/nmat716	journal	September 2002
Ultrafast shock synthesis of nanocarbon from a liquid precursor Armstrong, Michael R.; Lindsey, Rebecca K.; Goldman, Nir Nature Communications, Vol. 11, Issue 1 https://doi.org/10.1038/s41467-019-14034-z	journal	January 2020
Stability and metallization of solid oxygen at high pressure Elatresh, Sabri F.; Bonev, Stanimir A. Physical Chemistry Chemical Physics, Vol. 22, Issue 22 https://doi.org/10.1039/c9cp05267d	journal	January 2020
New Phases and Chemical Reactions in Solid co Under Pressure Mills, R. L.; Schiferl, D.; Katz, A. I. Le Journal de Physique Colloques, Vol. 45, Issue C8 https://doi.org/10.1051/jphyscol:1984833	journal	November 1984
Cryogenic loading of large volume presses for high-pressure experimentation and synthesis of novel materials Lipp, M. J.; Evans, W. J.; Yoo, C. S. Review of Scientific Instruments, Vol. 76, Issue 5 https://doi.org/10.1063/1.1900644	journal	May 2005
Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)] Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 124, Issue 21 https://doi.org/10.1063/1.2204597	journal	June 2006
Structures and phase diagrams of N ₂ and CO to 13 GPa by x‐ray diffraction Mills, R. L.; Olinger, Bart; Cromer, D. T. The Journal of Chemical Physics, Vol. 84, Issue 5 https://doi.org/10.1063/1.450310	journal	March 1986
New phase of ammonium nitrate: A monoclinic distortion of AN-IV Steele, Brad A.; Oleynik, Ivan I. The Journal of Chemical Physics, Vol. 143, Issue 23 https://doi.org/10.1063/1.4937420	journal	December 2015
Structural and spectroscopic studies of nitrogen-carbon monoxide mixtures: Photochemical response and observation of a novel phase Ciezak-Jenkins, Jennifer A.; Steele, Brad A.; Borstad, Gustav M. The Journal of Chemical Physics, Vol. 146, Issue 18 https://doi.org/10.1063/1.4983040	journal	May 2017
Metastable phases and ‘metastable’ phase diagrams Brazhkin, V. V. Journal of Physics: Condensed Matter, Vol. 18, Issue 42 https://doi.org/10.1088/0953-8984/18/42/010	journal	October 2006
Metastability of single-bonded cubic-gauche structure of N under ambient pressure Zhang, T.; Zhang, S.; Chen, Q. Physical Review B, Vol. 73, Issue 9 https://doi.org/10.1103/PhysRevB.73.094105	journal	March 2006
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/physrev.140.a1133	journal	November 1965
Polymeric nitrogen Mailhiot, C.; Yang, L. H.; McMahan, A. K. Physical Review B, Vol. 46, Issue 22 https://doi.org/10.1103/physrevb.46.14419	journal	December 1992
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/physrevb.47.558	journal	January 1993
Stability of the high-pressure phases of CaTiO 3 perovskite at finite temperatures Teweldeberhan, A. M.; DuBois, J. L.; Bonev, S. A. Physical Review B, Vol. 86, Issue 6 https://doi.org/10.1103/physrevb.86.064104	journal	August 2012
Ground state structure of high-energy-density polymeric carbon monoxide Xia, Kang; Sun, Jian; Pickard, Chris J. Physical Review B, Vol. 95, Issue 14 https://doi.org/10.1103/physrevb.95.144102	journal	April 2017
Polymerization of sodium-doped liquid nitrogen under pressure Cormier, M. M. E.; Bonev, S. A. Physical Review B, Vol. 96, Issue 18 https://doi.org/10.1103/physrevb.96.184104	journal	November 2017
First-Order Liquid-Liquid Phase Transition in Compressed Nitrogen Boates, Brian; Bonev, Stanimir A. Physical Review Letters, Vol. 102, Issue 1 https://doi.org/10.1103/physrevlett.102.015701	journal	January 2009
Controlling the Bonding and Band Gaps of Solid Carbon Monoxide with Pressure Sun, Jian; Klug, Dennis D.; Pickard, Chris J. Physical Review Letters, Vol. 106, Issue 14 https://doi.org/10.1103/physrevlett.106.145502	journal	April 2011
Demixing Instability in Dense Molten MgSiO 3 and the Phase Diagram of MgO Boates, Brian; Bonev, Stanimir A. Physical Review Letters, Vol. 110, Issue 13 https://doi.org/10.1103/physrevlett.110.135504	journal	March 2013
High Energy Density Mixed Polymeric Phase from Carbon Monoxide and Nitrogen Raza, Zamaan; Pickard, Chris J.; Pinilla, Carlos Physical Review Letters, Vol. 111, Issue 23 https://doi.org/10.1103/physrevlett.111.235501	journal	December 2013
Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)] Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 78, Issue 7 https://doi.org/10.1103/physrevlett.78.1396	journal	February 1997
Decomposition and Polymerization of Solid Carbon Monoxide under Pressure Bernard, Stéphane; Chiarotti, Guido; Scandolo, Sandro Physical Review Letters, Vol. 81, Issue 10 https://doi.org/10.1103/physrevlett.81.2092	journal	September 1998
Prediction of New Phases of Nitrogen at High Pressure from First-Principles Simulations Mattson, William D.; Sanchez-Portal, Daniel; Chiesa, Simone Physical Review Letters, Vol. 93, Issue 12 https://doi.org/10.1103/physrevlett.93.125501	journal	September 2004
Room-temperature structure of carbon monoxide at 2.7 and 3.6 GPa Cromer, D. T.; Schiferl, D.; LeSar, R. Acta Crystallographica Section C Crystal Structure Communications, Vol. 39, Issue 9 https://doi.org/10.1107/s0108270183007714	journal	September 1983
Techniques in High Pressure Neutron Scattering Klotz, Stefan CRC Press https://doi.org/10.1201/b13074	book	January 2012

Similar Records

Pressure-induced polymerization of carbon monoxide: disproportionation and synthesis of an energetic lactonic polymer

Journal Article · 2005 · Chemistry of Materials · OSTI ID:884767

Evans, W J; Lipp, M J; Yoo, C; +3 more

Pressure-Induced Polymerization of Carbon Monoxide: Disproportionation and Synthesis of an Energetic Lactonic Polymer

Journal Article · 2008 · Chem. Mater. · OSTI ID:1007707

Evans, W J; Lipp, M J; Yoo, C -S; +4 more

Hydrogen-Doped Polymeric Carbon Monoxide at High Pressure

Journal Article · 2017 · Journal of Physical Chemistry. C · OSTI ID:1357633

Ryu, Young-Jay; Yoo, Choong-Shik; Kim, Minseob; +4 more

Related Subjects

25 ENERGY STORAGE
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
atomic structure
carbon monoxide
density functional theory
explosives
molecular dynamics
polymerization
thermodynamic properties

Title: Energetics of polymeric carbon monoxide

Citation Formats

References (39)

Similar Records

Related Subjects