Cocrystal Formation Prediction: Hybrid GIN-Mordred Model Outperforms DFT-Based Methods

Crystal Growth & Design, Journal Year: 2025, Volume and Issue: unknown

Published: March 28, 2025

Language: Английский

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

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

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Chemical Reaction Mechanisms and Models of Energetic Materials: A Perspective

Energetic Materials Frontiers, Journal Year: 2024, Volume and Issue: unknown

Published: Sept. 1, 2024

Language: Английский

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Pressure-Induced Structural and Electronic Transformations of Energetic Ionic Salt Hydroxylammonium 3,3'-Dinitro-Bis-(1,2,4-Triazole)-1,1'-Diolate

Published: Jan. 1, 2024

This study explores the structural, molecular, and electronic responses of ionic salt hydroxylammonium 3,3'-dinitro-bis-(1,2,4-triazole)-1,1'-diolate (HDBTD) crystal to external pressure. Utilizing GGA in both PBE PW91 forms, alongside LDA as per CA-PZ, we compared computational results with experimental measurements determine most accurate method for analyzing HDBTD crystal. The reveals anisotropic nature under varying pressures up 200 GPa, detailed observations on behavior lattice constants, unit cell volume, molecular geometry including bond lengths, angles, dihedral angles. formation breaking covalent bonds pressure were highlighted, showing complex effects crystal's structure. Furthermore, impact structure was examined, a dynamic change band gaps density states (DOS) which indicate transitions from semiconductor metallic specific conditions.

Language: Английский

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Pressure-Induced Structural and Electronic Transformations of Energetic Ionic Salt Hydroxylammonium 3,3'-Dinitro-Bis-(1,2,4-Triazole)-1,1'-Diolate

Published: Jan. 1, 2024

Language: Английский

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