A nonequilibrium kinetic model of high-resolution vibrational energy transfer in RDX from selective IR excitation

A nonequilibrium kinetic model of high-resolution vibrational energy transfer in RDX from selective IR excitation

In this paper, we develop a model based on a second quantization—with anharmonic phonon scattering and the phonon Boltzmann transport equation—to study precise high-resolution nonequilibrium vibrational energy transfer (VET) under selective phonon excitation in cyclotrimethylene trinitramine. We sim...

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Veröffentlicht in:The Journal of chemical physics 2024-12, Vol.161 (22)
Hauptverfasser: Liu, Zhiyu, Batyrev, Iskander G., Byrd, Edward F. C., Chung, Peter W.
Format: Artikel
Sprache:eng
Schlagworte:
Anharmonicity
Boltzmann transport equation
Chemical bonds
Coupling (molecular)
Ductile-brittle transition
Energy transfer
Excitation spectra
High resolution
Phonons
RDX
Stretching
Trinitramine
Vibration mode
Vibration monitoring
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Zusammenfassung:In this paper, we develop a model based on a second quantization—with anharmonic phonon scattering and the phonon Boltzmann transport equation—to study precise high-resolution nonequilibrium vibrational energy transfer (VET) under selective phonon excitation in cyclotrimethylene trinitramine. We simulate mid-infrared pump–probe spectroscopy and observe a prompt appearance (
ISSN:0021-9606
1089-7690
1089-7690
DOI:10.1063/5.0239140