A neural network potential energy surface assisted molecular dynamics study on the pyrolysis behavior of two spiro-hydrocarbons

Hang Xiao and Bin Yang

Phys. Chem. Chem. Phys., 2024, 26, 11867
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Determining the mechanical and decomposition properties of high energetic materials (α-RDX, β-HMX, and ε-CL-20) using a neural network potential

Mingjie Wen, Xiaoya Chang, Yabei Xu, Dongping Chen and Qingzhao Chu

Phys. Chem. Chem. Phys., 2024, 26, 9984
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A neural network potential model for CL-20/DNT high-energy material: thermal stability regulation and decomposition mechanism

Yifan Zhang, Hongyang Liu, Meiheng Lv, Huaxin Liu, Yinhua Ma, Fangjian Shang, Jianyong Liu and Wenze Li

Phys. Chem. Chem. Phys., 2025, 27, 21994
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The thermal decomposition mechanism of RDX/AP composites: ab initio neural network MD simulations

Kehui Pang, Mingjie Wen, Xiaoya Chang, Yabei Xu, Qingzhao Chu and Dongping Chen

Phys. Chem. Chem. Phys., 2024, 26, 11545
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Revealing the thermal decomposition mechanism of RDX crystals by a neural network potential

Qingzhao Chu, Xiaoya Chang, Kang Ma, Xiaolong Fu and Dongping Chen

Phys. Chem. Chem. Phys., 2022, 24, 25885
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The structural evolution of CL-20-based energetic host–guest solvates at decomposition temperature according to the perceptions of THz spectroscopy

Lu Shi, XiaoHui Duan and Hongzhen Li

CrystEngComm, 2024, 26, 2322
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Investigation on the combustion mechanism for NF3/H2 in DF/HF chemical lasers: a new perspective based on deep potential molecular dynamics simulations

Yinhua Ma, Dongmei Mu, Meiheng Lv, Nan Wang, Huaxin Liu, Fangjian Shang and Jianyong Liu

Phys. Chem. Chem. Phys., 2024, 26, 28606
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Theoretical advances in understanding and enhancing the thermostability of energetic materials

Runze Liu, Jianyong Liu and Panwang Zhou

Phys. Chem. Chem. Phys., 2024, 26, 26209
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Detonation performance and shock sensitivity of energetic material NTO with embedded small molecules: a deep neural network potential accelerated molecular dynamics study

Caimu Wang, Jidong Zhang, Wei Guo, Ruibin Liu and Yugui Yao

Phys. Chem. Chem. Phys., 2024, 26, 25543
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Molecular dynamics simulations of LiCl ion pairs in high temperature aqueous solutions by deep learning potential

Wei Zhang, Li Zhou, Bin Yang and Tinggui Yan

Journal of Molecular Liquids, 2022, 367, 120500
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A detailed chemical kinetic mechanism of 1,1-diamino-2,2-dinitroethylene (FOX-7) initial decomposition in the gas phase

Jie-Yao Lyu, Qiren Zhu, Xin Bai, Xuan Ren, Jing Li, Dongping Chen, Vitaly G. Kiselev, Yang Li and Wenming Yang

Combustion and Flame, 2023, 255, 112877
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Oxidizer effects on energy release mechanisms in nitrogen-rich heterocyclic energetic materials: A Machine learning potential molecular dynamics study of TKX-50/AP

Xiaohe Wang, Jiahao Yu, Yong Kou, Guangyu Shao, Guangpu Zhang, Junqing Yang and Wei Jiang

Fuel, 2026, 414, 138315
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ReaxANA: Analysis of Reactive Dynamics Trajectories for Reaction Network Generation

Hong Zhu, Xin Chen and Jiali Gao

J. Chem. Inf. Model., 2025, 65, 8549
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Interactive Molecular Dynamics in Virtual Reality for Multidisciplinary Education: Theory and Higher Education Applications

Jinyu Ma, Huawei Cao, Ding Nie and Dongping Chen

Front. Digit. Educ., 2025, 2
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Machine Learning of Reactive Potentials

Yinuo Yang, Shuhao Zhang, Kavindri D. Ranasinghe, Olexandr Isayev and Adrian E. Roitberg

Annual Review of Physical Chemistry, 2024, 75, 371
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Investigating the decomposition mechanism of CL-20/MTNI cocrystal explosive under high temperature and high pressure using ReaxFF/lg molecular dynamics simulations

Jiansen Mao, Baoguo Wang, Yafang Chen and Jianbo Fu

Materials Today Communications, 2024, 38, 107993
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An ab initio deep neural network potential to study the effect of density on the thermal decomposition mechanism of FOX-7

Yinhua Ma, Nan Wang, Zhiyang Chen, Li Zhao, Runze Liu, Danna Song, Huaxin Liu and Jianyong Liu

The Journal of Chemical Physics, 2025, 162
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Exploring the thermal decomposition mechanism of nitromethane via a neural network potential

Meiheng Lv, Yifan Zhang, Runze Liu, Yinhua Ma, Li Liu, Wenze Li, Huaxin Liu and Jianyong Liu

Materials Today Communications, 2024, 40, 109624
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Quantum chemical study on the weak intermolecular interaction between 3,4-bis(3-nitrofurazan-4-yl) furoxan (DNTF) and microcrystalline wax

Jianfei Xu, Zhiwei Han, Yaning Li, Yuanlin Fan and Jianing Zhang

J Mol Model, 2025, 31
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Artificial intelligence for energetic materials: design on the levels of molecule, crystal and composite

Qifeng Hou and Chaoyang Zhang

Chemical Engineering Journal, 2026, 534, 175131
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Evaluating the thermal stability of chemicals and systems: A review

Giuseppe Andriani, Gianmaria Pio, Ernesto Salzano, Chiara Vianello and Paolo Mocellin

Can J Chem Eng, 2025, 103, 42
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Investigating the impact of two representative nitro explosives on the thermal decomposition mechanism of DNTF through ab initio molecular dynamics

Zhiwei Han, Jingyan Wang, Xinyue Zhang, Yaning Li and Biao He

J Mol Model, 2024, 30
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Decoding the complex reaction network of nitromethane combustion via neural network potential molecular dynamics simulation

Wen-Ya Ma, Zheng-Hua He and Bo Wen

Fuel, 2026, 407, 137279
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DeePMD-kit v2: A software package for deep potential models

Jinzhe Zeng, Duo Zhang, Denghui Lu, Pinghui Mo, Zeyu Li, Yixiao Chen, Marián Rynik, Li’ang Huang, Ziyao Li, Shaochen Shi, Yingze Wang, Haotian Ye, Ping Tuo, Jiabin Yang, Ye Ding, Yifan Li, Davide Tisi, Qiyu Zeng, Han Bao, Yu Xia, Jiameng Huang, Koki Muraoka, Yibo Wang, Junhan Chang, Fengbo Yuan, Sigbjørn Løland Bore, Chun Cai, Yinnian Lin, Bo Wang, Jiayan Xu, Jia-Xin Zhu, Chenxing Luo, Yuzhi Zhang, Rhys E. A. Goodall, Wenshuo Liang, Anurag Kumar Singh, Sikai Yao, Jingchao Zhang, Renata Wentzcovitch, Jiequn Han, Jie Liu, Weile Jia, Darrin M. York, Weinan E, Roberto Car, Linfeng Zhang and Han Wang

The Journal of Chemical Physics, 2023, 159
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Prediction of reaction kinetics for CL-20 and host–guest crystals under high temperature and pressure using neuroevolution potential

Zhi-Qiang Hu, Yi-Fan Xie, Rui Liu, Jian-Li Shao and Peng-Wan Chen

The Journal of Chemical Physics, 2025, 162
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Revealing the initial pyrolysis behavior of decalin in an experimental study coupled with neural network-assisted molecular dynamics

Hang Xiao, Zhaohan Chu, Changyang Wang, Jinghui Lu, Long Zhao and Bin Yang

Proceedings of the Combustion Institute, 2024, 40, 105525
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Machine learning-assisted quantitative prediction of thermal decomposition temperatures of energetic materials and their thermal stability analysis

Zhi-xiang Zhang, Yi-lin Cao, Chao Chen, Lin-yuan Wen, Yi-ding Ma, Bo-zhou Wang and Ying-zhe Liu

Energetic Materials Frontiers, 2024, 5, 274
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Construction of furazan-isofurazan-tetrazole energetic skeleton and synthesis of nitrogen-rich low-sensitivity energetic compounds

Kaidi Yang, Xinyu Feng, KunKai Wang, Jing Zhou, Shaodong Liu, Jianglin Hu, Fuqiang Bi and Bozhou Wang

Journal of Molecular Structure, 2026, 1366, 145986
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A reactive molecular dynamic study on the decomposition mechanisms of TNT/1‐nitronaphthalene cocrystal at high temperatures

Umair Afzal and Weihua Zhu

J Chinese Chemical Soc, 2026, 73, 457
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An ab-initio deep neural network potential to study the effect of density on the thermal decomposition mechanism of RDX

Zhiyang Chen, Huaxin Liu, Yinhua Ma, Fangjian Shang, Meiheng Lv, Danna Song, Shuhui Yin and Jianyong Liu

Chemical Physics Letters, 2025, 876, 142222
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Machine learning advancements in organic synthesis: A focused exploration of artificial intelligence applications in chemistry

Rizvi Syed Aal E Ali, Jiaolong Meng, Muhammad Ehtisham Ibraheem Khan and Xuefeng Jiang

Artificial Intelligence Chemistry, 2024, 2, 100049
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TiC-induced transition to N–O bond dissociation dominated decomposition pathway in CL-20: a photothermal synergistic ignition enhancement mechanism

Yuxuan Li, Xinrui Hou, Yong Yang, Tianyu Wang, Jingyuan Zhang, Ruiqi Shen, Liqun Xiao and Lizhi Wu

Applied Surface Science, 2025, 712, 164255
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First principles molecular dynamics simulation and thermal decomposition kinetics study of CL-20

Jia Wu, Jianbo Hu, Qiao Liu, Yan Tang, Yonggang Liu, Wei Xiang, Shanhu Sun and Zhirong Suo

J Mol Model, 2024, 30
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Kinetic modeling of CL-20 decomposition by a chemical reaction neural network

He Wang, Yabei Xu, Mingjie Wen, Wei Wang, Qingzhao Chu, Shi Yan, Shengliang Xu and Dongping Chen

Journal of Analytical and Applied Pyrolysis, 2023, 169, 105860
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Co-pyrolysis of algae with other carbon-based materials: a review on synergistic products and molecular reaction pathway

Bin Chen and Yimei Yang

J Therm Anal Calorim, 2023, 148, 2233
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Atomic Insights into the Mechanical Sensitivity of Six Typical Explosives from Deep Potential Molecular Dynamics Simulation

Caimu Wang, Danyang Zhang, Jiao Zhang, Wei Guo, Ruibin Liu and Yugui Yao

J. Phys. Chem. C, 2025, 129, 21280
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Thermal decomposition mechanism of TKX-50 explored by neural network based molecular dynamics simulation

Xiaohe Wang, Junqing Yang, Gazi Hao, Yubing Hu, Xiaojun Feng and Wei Jiang

Fuel, 2025, 397, 135420
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Chemical reaction mechanisms and models of energetic materials: A perspective

Li Meng, Qing-guan Song, Chuang Yao, Lei Zhang and Si-ping Pang

Energetic Materials Frontiers, 2025, 6, 129
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Transition State Searching Accelerated by Neural Network Potential

Bowen Li, Jin Xiao, Ya Gao, John Z.H. Zhang and Tong Zhu

J. Chem. Inf. Model., 2025, 65, 2297
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Research on the migration and transformation law of sulfur in a molten salt heating tire pyrolysis reactor: Experiments and neural network field-driven molecular dynamics simulations

Jingwei Qi, Zhe Shang, Yijie Wang, Pengcheng Xu, Taoli Huhe, Xiang Ling, Haoran Yuan, Hui Li and Yong Chen

Fuel, 2025, 397, 135359
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Machine learning potential-driven molecular dynamics reveals the structure-mechanics-chemistry coupling mechanism in TKX-50 shock anisotropy

Xiaohe Wang, Guangyu Shao, Ruofei Duan, Guangpu Zhang, Gazi Hao, Junqing Yang and Wei Jiang

Chemical Engineering Science, 2026, 327, 123654
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Unraveling pyrolysis mechanisms of lignin dimer model compounds: Neural network-based molecular dynamics simulation investigations

Zhe Shang and Hui Li

Fuel, 2024, 357, 129909
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Water‐mediated Decomposition Pathways of ε‐Hexanitrohexaazaisowurtzitane

Brad A. Steele, Mark A. Burton, Amitesh Maiti, I‐Feng W. Kuo and Richard H. Gee

Propellants Explo Pyrotec, 2025, 50, 37
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An experimental and modeling study on norbornane pyrolysis aided by chemical information from neural network-assisted molecular dynamics

Hang Xiao, Zhaohan Chu, Haodong Chen, Taichang Zhang, Jinghui Lu, Changyang Wang, Long Zhao and Bin Yang

Combustion and Flame, 2025, 274, 114039
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Complex reaction processes in Kerogen pyrolysis unraveled by deep learning-based molecular dynamics simulation

Bin Chen, Yuxuan Zhang, Haochen Shi, Yujie Zeng and Huinan Yang

Journal of Analytical and Applied Pyrolysis, 2026, 193, 107341
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Investigating the decomposition mechanism of DNAN/DNB cocrystal explosive under high temperature using ReaxFF/lg molecular dynamics simulations

Xin-yi Li, Bao-guo Wang, Ya-fang Chen, ·Jian-sen Mao, ·Ji-hang Du and Li Yang

J Mol Model, 2025, 31
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Revealing the thermal stability regulation mechanism of nitroaromatic CL-20 co-crystal materials: A neural network potential simulation

Yifan Zhang, Hongyang Liu, Meiheng Lv, Huaxin Liu, Yinhua Ma, Fangjian Shang, Jianyong Liu and Wenze Li

Chemical Physics Letters, 2025, 878, 142330
DOI: 10.1016/j.cplett.2025.142330

Theoretical Study on the Thermal Decomposition Mechanism of Fe(EDTA)− and Fe(EDTMP)−

Kai Zhang, Zhan Wang, Shuying Ma, Chen Wu and Xiaoyang Zhao

Molecules, 2024, 29, 4362
DOI: 10.3390/molecules29184362