Thermal Decomposition Mechanism of Energetic Cyclo-pentazolate Salts N2H5N5: A Deep Neural Network Potential Accelerated Molecular Dynamics Study

Jiao Zhang; Caimu Wang; Renyi Li; Jingyu Wang; Yaozhong Liu; Guozhen Sheng; Wei Guo

doi:10.1039/d5cp04773k

January 1, 2026Physical Chemistry Chemical Physics

Thermal Decomposition Mechanism of Energetic Cyclo-pentazolate Salts N2H5N5: A Deep Neural Network Potential Accelerated Molecular Dynamics Study

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Key Points

The study aims to clarify the thermal decomposition mechanism of the energetic cyclo-pentazolate salt N2H5N5.
Utilized deep neural network potentials to simulate molecular interactions.
Conducted accelerated molecular dynamics simulations to analyze decomposition.
Investigated reaction pathways and kinetics of the decomposition process.
Revealed specific thermal decomposition pathways for N2H5N5.
Identified critical structural changes occurring during decomposition.
Demonstrated the efficacy of neural networks in predicting energetic material behavior.

Implication

Explores the decomposition mechanism of N2H5N5, indicating new insights for energetic materials.

Abstract

As a nitrogen-rich metal free energetic salt, N2H5N5 crystal with cyclo-pentazolate anion has been recently synthesized, but its decomposition mechanism is far from clear.In this study, a neural network potential...

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Cite This Study

Zhang et al. (2026) studied this question.

synapsesocial.com/papers/69aa70f8531e4c4a9ff5b37d https://doi.org/10.1039/d5cp04773k

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Thermal Decomposition Mechanism of Energetic Cyclo-pentazolate Salts N2H5N5: A Deep Neural Network Potential Accelerated Molecular Dynamics Study

Key Points

Implication

Abstract

Discussion

Cite This Study

Thermal Decomposition Mechanism of Energetic Cyclo-pentazolate Salts N2H5N5: A Deep Neural Network Potential Accelerated Molecular Dynamics Study

Key Points

Implication

Abstract

Discussion

Cite This Study

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