Prediction of reaction kinetics for CL-20 and host–guest crystals under high temperature and pressure using neuroevolution potential DOI
Zhi-Qiang Hu, Yifan Xie, Rui Liu

et al.

The Journal of Chemical Physics, Journal Year: 2025, Volume and Issue: 162(17)

Published: May 5, 2025

The energetic host–guest approach has been successfully applied to design various novel crystal structures. A neuroevolution potential was proposed predict the reactive kinetics of CL-20 crystals under high temperature and pressure. In this study, molecular dynamics simulations were conducted investigate shock compression thermal decomposition behaviors. During process, monitoring revealed transition from unreacted Hugoniot state reacted state, which occurred after molecules. rise in followed order: N2O > CO2 H2O2 NCCH3 β α γ ε. These indicate that guest molecules facilitate reaction conditions. energy evolution showed initial is an endothermic reaction, primarily producing NO2. As increased, NO2 further consumed, underwent a ring-opening generating CO2. consumed during showing largest smallest changes, respectively. formation final products, while H2O products not consumed. activation ranking reactions ε H2O2. results provide atomic-level perspective for controlling detonation performance materials

Language: Английский

Prediction of reaction kinetics for CL-20 and host–guest crystals under high temperature and pressure using neuroevolution potential DOI
Zhi-Qiang Hu, Yifan Xie, Rui Liu

et al.

The Journal of Chemical Physics, Journal Year: 2025, Volume and Issue: 162(17)

Published: May 5, 2025

The energetic host–guest approach has been successfully applied to design various novel crystal structures. A neuroevolution potential was proposed predict the reactive kinetics of CL-20 crystals under high temperature and pressure. In this study, molecular dynamics simulations were conducted investigate shock compression thermal decomposition behaviors. During process, monitoring revealed transition from unreacted Hugoniot state reacted state, which occurred after molecules. rise in followed order: N2O > CO2 H2O2 NCCH3 β α γ ε. These indicate that guest molecules facilitate reaction conditions. energy evolution showed initial is an endothermic reaction, primarily producing NO2. As increased, NO2 further consumed, underwent a ring-opening generating CO2. consumed during showing largest smallest changes, respectively. formation final products, while H2O products not consumed. activation ranking reactions ε H2O2. results provide atomic-level perspective for controlling detonation performance materials

Language: Английский

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