Evolution of nitrogen under shock compression up to 100 GPa is revisited via molecular dynamics simulations using a machine-learned interatomic potential. The model is shown to be capable of recovering the structure, dynamics, speciation, and kinetics in hot compressed liquid nitrogen predicted by first-principles molecular dynamics, as well as the measured principal shock Hugoniot and double shock experimental data, albeit without shock cooling. Our results indicate that a purely molecular dissociation description of nitrogen chemistry under shock compression provides an incomplete picture and that short oligomers form in non-negligible quantities. This suggests that classical models representing the shock dissociation of nitrogen as a transition to an atomic fluid need to be revised to include reversible polymerization effects.
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Chemical evolution in nitrogen shocked beyond the molecular stability limit
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28 August 2023
Research Article|
August 25 2023
Chemical evolution in nitrogen shocked beyond the molecular stability limit
Special Collection:
2023 JCP Emerging Investigators Special Collection
Rebecca K. Lindsey
;
Rebecca K. Lindsey
a)
(Conceptualization, Data curation, Formal analysis, Methodology, Software, Validation, Writing – original draft, Writing – review & editing)
1
Department of Chemical Engineering, University of Michigan
, Ann Arbor, Michigan 48109, USA
2
Department of Materials Science and Engineering, University of Michigan
, Ann Arbor, Michigan 48109, USA
a)Author to whom correspondence should be addressed: rklinds@umich.edu
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Sorin Bastea
;
Sorin Bastea
(Formal analysis, Writing – original draft, Writing – review & editing)
3
Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory
, Livermore, California 94550, USA
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Yanjun Lyu
;
Yanjun Lyu
(Formal analysis, Writing – review & editing)
2
Department of Materials Science and Engineering, University of Michigan
, Ann Arbor, Michigan 48109, USA
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Sebastien Hamel
;
Sebastien Hamel
(Data curation, Writing – review & editing)
3
Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory
, Livermore, California 94550, USA
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Nir Goldman
;
Nir Goldman
(Software, Writing – review & editing)
3
Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory
, Livermore, California 94550, USA
4
Department of Chemical Engineering, University of California
, Davis, California 95616, USA
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Laurence E. Fried
Laurence E. Fried
(Software, Writing – review & editing)
3
Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory
, Livermore, California 94550, USA
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a)Author to whom correspondence should be addressed: rklinds@umich.edu
J. Chem. Phys. 159, 084502 (2023)
Article history
Received:
May 06 2023
Accepted:
July 24 2023
Citation
Rebecca K. Lindsey, Sorin Bastea, Yanjun Lyu, Sebastien Hamel, Nir Goldman, Laurence E. Fried; Chemical evolution in nitrogen shocked beyond the molecular stability limit. J. Chem. Phys. 28 August 2023; 159 (8): 084502. https://doi.org/10.1063/5.0157238
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