Reactive Force Field for Liquid Hydrazoic Acid with Applications to Detonation Chemistry

David Furman, Faina Dubnikova, Adri Van Duin, Yehuda Zeiri, Ronnie Kosloff

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

The development of a reactive force field (ReaxFF formalism) for hydrazoic acid (HN3), a highly sensitive liquid energetic material, is reported. The force field accurately reproduces results of density functional theory (DFT) calculations. The quality and performance of the force field are examined by detailed comparison with DFT calculations related to uni, bi, and trimolecular thermal decomposition routes. Reactive molecular dynamics (RMD) simulations are performed to reveal the initial chemical events governing the detonation chemistry of liquid HN3. The outcome of these simulations compares very well with recent results of tight-binding DFT molecular dynamics and thermodynamic calculations. On the basis of our RMD simulations, predictions were made for the activation energies and volumes in a broad range of temperatures and initial material compressions.

Original languageEnglish (US)
Pages (from-to)4744-4752
Number of pages9
JournalJournal of Physical Chemistry C
Volume120
Issue number9
DOIs
StatePublished - Mar 10 2016

Fingerprint

hydrazoic acid
Detonation
detonation
field theory (physics)
Density functional theory
Molecular dynamics
chemistry
molecular dynamics
density functional theory
Acids
Liquids
liquids
simulation
Computer simulation
thermal decomposition
Compaction
Pyrolysis
Activation energy
routes
Thermodynamics

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

Cite this

Furman, David ; Dubnikova, Faina ; Van Duin, Adri ; Zeiri, Yehuda ; Kosloff, Ronnie. / Reactive Force Field for Liquid Hydrazoic Acid with Applications to Detonation Chemistry. In: Journal of Physical Chemistry C. 2016 ; Vol. 120, No. 9. pp. 4744-4752.
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Reactive Force Field for Liquid Hydrazoic Acid with Applications to Detonation Chemistry. / Furman, David; Dubnikova, Faina; Van Duin, Adri; Zeiri, Yehuda; Kosloff, Ronnie.

In: Journal of Physical Chemistry C, Vol. 120, No. 9, 10.03.2016, p. 4744-4752.

Research output: Contribution to journalArticle

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T1 - Reactive Force Field for Liquid Hydrazoic Acid with Applications to Detonation Chemistry

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AU - Zeiri, Yehuda

AU - Kosloff, Ronnie

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AB - The development of a reactive force field (ReaxFF formalism) for hydrazoic acid (HN3), a highly sensitive liquid energetic material, is reported. The force field accurately reproduces results of density functional theory (DFT) calculations. The quality and performance of the force field are examined by detailed comparison with DFT calculations related to uni, bi, and trimolecular thermal decomposition routes. Reactive molecular dynamics (RMD) simulations are performed to reveal the initial chemical events governing the detonation chemistry of liquid HN3. The outcome of these simulations compares very well with recent results of tight-binding DFT molecular dynamics and thermodynamic calculations. On the basis of our RMD simulations, predictions were made for the activation energies and volumes in a broad range of temperatures and initial material compressions.

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