A Theoretical Kinetic Study of Nitrocyclohexane Combustion: Thermal Decomposition Behavior and H-Atom Abstraction DOI
Siyu Cheng,

Yin-Jun Chen,

Frederick Nii Ofei Bruce

et al.

The Journal of Physical Chemistry A, Journal Year: 2025, Volume and Issue: unknown

Published: May 7, 2025

Nitrocyclohexane (NCH) is regarded as a highly promising energetic liquid fuel and additive for pulse detonation engines (PDEs) due to its excellent ignition performance rapid energy release characteristics. Developing detailed kinetic model NCH crucial understanding combustion characteristics accurately predicting behavior under actual operating conditions. In this study, reactive molecular dynamics (RMD) simulations were performed employing the ReaxFF-lg force field canonical (NVT) ensemble investigate temperature-dependent of NCH. The results indicate that initial decomposition primarily driven by C-N bond rupture, followed C-H cleavage, H atom abstraction, other reactions, with H-abstraction playing more significant role at lower temperatures. Subsequently, systematic investigation seven sites in involving six small species (Ḣ, ȮH, ĊN, HȮ2, NO2, O2) was conducted QCISD(T)/cc-pVXZ(X = D,T)//MP2/cc-pVXZ (X D,T,Q)//M06-2X/6-311++G(d,p) level theory. calculations reveal there are minimal differences reactivity between axial equatorial H-abstraction, which proceed parallel reaction channels. Compared nitro-substituted, meta, para positions on ring, ortho reactions exhibit relatively rate coefficients. obtained parameters Arrhenius form thermodynamic data NASA polynomial format, covering wide temperature range (298.15-2000 K), can be directly utilized development mechanism.

Language: Английский

Desensitization of HMX crystals by formation of co-particles with insensitive LLM-105 or FOX-7 DOI
Zhihua Xue, Yiran Zhang, Ruizhi Pu

et al.

Chemical Engineering Journal, Journal Year: 2025, Volume and Issue: unknown, P. 163451 - 163451

Published: May 1, 2025

Language: Английский

Citations

0
A Theoretical Kinetic Study of Nitrocyclohexane Combustion: Thermal Decomposition Behavior and H-Atom Abstraction DOI
Siyu Cheng,

Yin-Jun Chen,

Frederick Nii Ofei Bruce

et al.

The Journal of Physical Chemistry A, Journal Year: 2025, Volume and Issue: unknown

Published: May 7, 2025

Nitrocyclohexane (NCH) is regarded as a highly promising energetic liquid fuel and additive for pulse detonation engines (PDEs) due to its excellent ignition performance rapid energy release characteristics. Developing detailed kinetic model NCH crucial understanding combustion characteristics accurately predicting behavior under actual operating conditions. In this study, reactive molecular dynamics (RMD) simulations were performed employing the ReaxFF-lg force field canonical (NVT) ensemble investigate temperature-dependent of NCH. The results indicate that initial decomposition primarily driven by C-N bond rupture, followed C-H cleavage, H atom abstraction, other reactions, with H-abstraction playing more significant role at lower temperatures. Subsequently, systematic investigation seven sites in involving six small species (Ḣ, ȮH, ĊN, HȮ2, NO2, O2) was conducted QCISD(T)/cc-pVXZ(X = D,T)//MP2/cc-pVXZ (X D,T,Q)//M06-2X/6-311++G(d,p) level theory. calculations reveal there are minimal differences reactivity between axial equatorial H-abstraction, which proceed parallel reaction channels. Compared nitro-substituted, meta, para positions on ring, ortho reactions exhibit relatively rate coefficients. obtained parameters Arrhenius form thermodynamic data NASA polynomial format, covering wide temperature range (298.15-2000 K), can be directly utilized development mechanism.

Language: Английский

Citations

0