Reaction mechanism and sensitivity enhancement of energetic materials doped with carbon nanotubes under electric fields by molecular dynamics simulations

Junjian Li, Junying Wu, Yiping Shang, Yule Yao, Ruizheng Liu, Jianyu Wang and Lang Chen

Phys. Chem. Chem. Phys., 2025, 27, 4814
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Thermal stability mechanism via energy absorption by chemical bonds bending and stretching in free space and the interlayer reaction of layered molecular structure explosives

Kaining Zhang, Lang Chen, Deshen Geng, Jianying Lu and Junying Wu

Phys. Chem. Chem. Phys., 2020, 22, 13248
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Reaction mechanism of aluminum nanoparticles in explosives under high temperature and high pressure by shock loading

Kun Yang, Lang Chen, Jianying Lu, Deshen Geng and Junying Wu

Phys. Chem. Chem. Phys., 2022, 24, 14552
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Recent ReaxFF MD studies on pyrolysis and combustion mechanisms of aviation/aerospace fuels and energetic additives

Menghui Chen, Wei Li, Houjun Zhang, Menghui Liu, Jinli Zhang, Xiangyuan Li and You Han

Energy Adv., 2023, 2, 54
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The combustion-supporting mechanism of fluoropolymers on aluminum particles studied using reactive dynamics simulations

Jingyan Wang, Yaning Li, Zhiwei Han, Biao He and Sen Xu

New J. Chem., 2023, 47, 21055
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Molecular dynamic insight into octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) and the nano-HMX decomposition mechanism

Mingming Zhou, Genwang Wei, Yao Zhang, Dong Xiang and Caichao Ye

RSC Adv., 2022, 12, 32508
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Insight into the combustion mechanism of nitroglycerin/nano-aluminum composite materials

Ying Zhao, Zheng Mei, Feng-Qi Zhao, Si-Yu Xu and Xue-Hai Ju

Struct Chem, 2021, 32, 387
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A physiochemical model for the combustion of aluminum nano-agglomerates in high-speed flows

Qingzhao Chu, Xiaoya Chang and Dongping Chen

Combustion and Flame, 2022, 237, 111739
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Effects of the Al content on thermal decomposition and combustion properties of HMX/Al composites

Hua Fang, Jin-qiang Zhou, Peng Deng, Peng-fei Zhu and Xue-yong Guo

Energetic Materials Frontiers, 2022, 3, 233
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Water-aluminum reaction by MD simulations and its interpretation defect formation

Ahmet Tigli and Derya Dispinar

Computational Materials Science, 2023, 227, 112301
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All-fiber probing of aluminized RDX particle micro-explosion

Yu Zhang, Wenjie Su, Yifan Qin, Wei Jin, Yaxun Zhang, Zhihai Liu and Libo Yuan

Front. Phys., 2023, 11
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H2 release from impacted AlH3/GAP/NG and decomposition kinetics: A ReaxFF molecular dynamics simulation

Jun Jiang, Shui-Ping Zhou, Xiang Hu, Nian Yang, Sen Xu and Xue-Hai Ju

Computational and Theoretical Chemistry, 2026, 1258, 115694
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Inhibition mechanism of nitrogen on ignition and combustion of AlH3 via ReaxFF MD simulation and reaction kinetic study

Guoliang Li, Haipeng Jiang, Junpeng Liu and Wei Gao

Chemical Engineering Journal, 2025, 522, 167584
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Crack Mechanism of Al@Al2O3 Nanoparticles in Hot Energetic Materials

Kai Zhong, Liangliang Niu, Gang Li and Chaoyang Zhang

J. Phys. Chem. C, 2021, 125, 2770
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Thermal decomposition of core–shell structured HMX@Al nanoparticle simulated by reactive molecular dynamics

Jincheng Ji and Weihua Zhu

Computational Materials Science, 2022, 209, 111405
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Pyrolysis and combustion characteristics of aluminum hydride coated with an oxide layer and stearic acid

Wenjuan Li, Jiefan Zhang, Xin Zhang, Zhuanghong Zhou, Yanhua Lan, Yun Zhang, Fengyuan Jiao, Siyu Xu, Haixia Zhao, Yongan Feng and Weiguo Cao

Energy, 2025, 333, 137492
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Thermal decomposition mechanism of nitroglycerin by nano-aluminum hydride (AlH3): ReaxFF-lg molecular dynamics simulation

Ying Zhao, Feng-Qi Zhao, Si-Yu Xu and Xue-Hai Ju

Chemical Physics Letters, 2021, 770, 138443
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Recent progress in model and dynamics research and its promotion to material development of energetic AlH3

Wei Qin, Xiang Guo, Jinwu Xiao, Zhihang Guan, Xianping Qiu and Fu-Quan Bai

International Journal of Hydrogen Energy, 2024, 110, 430
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Venting characteristics, combustion mechanism, and safety assessment for AlH3 dust induced low concentration hydrogen explosion in connected container

Xin Zhang, Yuan Chen, Chuanbiao Zhang, Sen Xu, Yun Zhang, Xueqiang Shi, Jiani Xie, Yanwu Yu, Xingliang Wu and Weiguo Cao

International Journal of Hydrogen Energy, 2026, 199, 152879
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The thermal decomposition behavior of the TNT‐RDX‐Al explosive by molecular kinetic simulation

Jingwei Meng, Chenglong Wang, Minghua Cheng, Shuhai Zhang, Ruijun Gou, Yahong Chen and Yang Li

Int J of Quantum Chemistry, 2021, 121
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Research progress on thermal reactivity and thermolysis mechanisms of CL-20

Zhao-Qiang Song, Hao-Rui Zhang, Hongqi Nie, Yu Liu and Qi-Long Yan

Journal of Analytical and Applied Pyrolysis, 2024, 179, 106508
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Influence of Al and Al2O3 Nanoparticles on the Thermal Decay of 1,3,5-Trinitro-1,3,5-triazinane (RDX): Reactive Molecular Dynamics Simulations

Weizhe Hao, Liangliang Niu, Ruijun Gou and Chaoyang Zhang

J. Phys. Chem. C, 2019, 123, 14067
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Atomistic insight into dehydrogenation and oxidation of aluminum hydride nanoparticles (AHNPs) in reaction with gaseous oxides at high temperature

Liang Song, Si-Yu Xu, Feng-Qi Zhao and Xue-Hai Ju

International Journal of Hydrogen Energy, 2021, 46, 8091
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Combustion mechanisms of core–shell structured aluminized explosives under oxygen atmosphere: Reactive molecular dynamics simulations

Jincheng Ji and Weihua Zhu

Computational Materials Science, 2022, 215, 111822
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Simulations on the oxidation of Al-Mg alloy nanoparticles using the ReaxFF reactive force field

Liang Song, Tian-Cheng Zhang, Yong Zhang, Bo-Cong Chen, Mei Wu, Su-Qin Zhou and Zheng Mei

Materials Today Communications, 2023, 35, 106180
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Molecular reaction dynamics simulation of thermal decomposition for aluminiferous RDX composites

Ying Zhao, Feng-Qi Zhao, Si-Yu Xu and Xue-Hai Ju

Computational Materials Science, 2020, 177, 109556
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Investigation of the atomistic behavior in nanofinishing single-crystal aluminium nitride with hydroxyl radical ∙OH environment

Yan He, Meiling Tang, Lin Fan, Jingting Sun and Xingjun Gao

Computational Materials Science, 2022, 214, 111770
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Reactive molecular dynamics studies of the interfacial reactions of core-shell structured CL-20-based aluminized explosives at high temperature

Jin-cheng Ji, Meng-yun Mei and Wei-hua Zhu

Energetic Materials Frontiers, 2022, 3, 266
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Reactive molecular dynamics research on influences of water on aging characteristics of PMIA insulation paper

Lihan Wang, Fei Yin, Yin Shen and Chao Tang

Journal of Applied Physics, 2020, 127
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Atomic insights into combustion mechanism of nano‐aluminum hydride

Ying Zhao, Deng‐Xue Ma, Zheng Mei, Feng‐Qi Zhao, Si‐Yu Xu and Xue‐Hai Ju

Intl J of Energy Research, 2022, 46, 11079
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Combustion simulations of AlH3 and ethanol nanofluid by ReaxFF

Yu-Xiao Cheng, Feng-Qi Zhao, Si-Yu Xu, Xue-Hai Ju and Ying Zhao

Fuel, 2023, 339, 127438
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Atomistic Insight into Thermal Decomposition of 1,3,5‐Triamino‐2,4,6‐trinitrobenzene Nanoparticles According to the ReaxFF Molecular Dynamics Method

Dong Xiang, Xiuyin Xie and Pengfei Yao

ChemistrySelect, 2022, 7
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Atomistic insight into the microexplosion-accelerated oxidation process of molten aluminum nanoparticles

Gang Li, Liangliang Niu, Weizhe Hao, Yu Liu and Chaoyang Zhang

Combustion and Flame, 2020, 214, 238
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Reaction kinetics of mixture of nitromethane and detonator confined in carbon nanotube

Woo Cheol Jeon, Jeong Hyeon Lee, Jin Chul Kim, Seok Ju Kang, Sang-Hyun Jung, Soo Gyeong Cho and Sang Kyu Kwak

Journal of Industrial and Engineering Chemistry, 2020, 83, 64
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Atomic perspectives revealing the evolution behavior of aluminum nanoparticles in energetic materials

Ying Zhao, Zheng Mei, Feng-Qi Zhao, Si-Yu Xu and Xue-Hai Ju

Applied Surface Science, 2021, 563, 150296
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Atomic perspective revealing for combustion evolution of nitromethane/nano-aluminum hydride composite

Xin-Ke Wang, Ying Zhao, Feng-Qi Zhao, Si-Yu Xu and Xue-Hai Ju

Journal of Molecular Graphics and Modelling, 2021, 108, 107987
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Mechanistic study of the influence of aluminum nanoparticles on the pressure sensitivity of 1,3,5-trinitro1,3,5-triazinane (RDX) thermal decomposition

Fanqin Xiong, Ruixuan Xu, Hongqi Nie, Qilong Yan, Yuxin Wu, Jun Liu, Jiuyu Chen and Yunlan Sun

Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2023, 677, 132439
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ReaxFF-MD study on the combustion characteristics and reaction mechanism of magnesium/alcohol-based nanofluid fuel

Tengfei Wang, Yin Yu, Jun Jiang, Liang Song and Xuehai Ju

Fuel, 2026, 405, 136784
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Thermal decomposition of PETN/nano-Al and PETN/nano-AlH3 by ReaxFF simulation

Qi-Ying Xia, Xin-Ke Wang and Xue-Hai Ju

Computational and Theoretical Chemistry, 2024, 1241, 114852
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Effect of neutron irradiation on structure and decomposition of α-RDX: A ReaxFF molecular dynamics study

Shiquan Feng, Feng Guo, Chaosheng Yuan, Xuerui Cheng, Yongqiang Wang, Huanjun Zhang, Jun Chen and Lei Su

Computational and Theoretical Chemistry, 2023, 1219, 113965
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Structural evolution of aluminum hydride nanoparticles in water using ReaxFF molecular dynamics method

Liang Song, Feng-Qi Zhao, Si-Yu Xu, Cai-Chao Ye and Xue-Hai Ju

Materials Today Communications, 2021, 26, 101804
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Molecular dynamics study on the thermal decomposition of 1,3,5-trinitro-1,3,5-triazinane (RDX) catalyzed by aluminum nanoparticles with different contents

Fanqin Xiong, Ruixuan Xu, Hongqi Nie, Qilong Yan, Yuxin Wu, Jun Liu, Jiuyu Chen and Yunlan Sun

Materials Today Communications, 2023, 36, 106882
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Atomic origin of the morphological evolution of aluminum hydride (AlH3) nanoparticles during oxidation using reactive force field simulations

Liang Song, Feng-Qi Zhao, Si-Yu Xu and Xue-Hai Ju

Applied Surface Science, 2020, 519, 146249
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Molecular dynamics simulation of single-walled carbon nanotubes based on GPU

Weigang Liu

Nanomaterials and Energy, 2020, 9, 135
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Effects of Al+Fe2O3 nanothermite on kinetic triplets and characteristics of RDX: Experiment and simulation methods

Esmaeil Ayoman and Hassan Abdoos

Surfaces and Interfaces, 2025, 59, 106005
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On chemical bonding, structural properties and atomic diffusion behavior of AlH3 nanoparticles during ignition and combustion in gaseous oxides using reactive molecular dynamics

Guoliang Li, Wei Gao, Junpeng Liu and Haipeng Jiang

Chemical Engineering Science, 2026, 324, 123349
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Experimental and ReaxFF‐MD Insights Into the Suppression Mechanism of Melamine Cyanurate on Aluminum Dust Explosion

Xiaoye Geng, Haipeng Jiang, Guoliang Li, Zhihao Jin, Tianjiao Zhang, Kai Zhang and Guangyao Si

saf. sci. and technol., 2026
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The effect of alumina as an interfacial layer on the reactivity of Al/PTFE energetic composites

Junpeng Liu, Kunyu Xiong, Haorui Zhang, Hongqi Nie and Qi-Long Yan

Journal of Materials Research and Technology, 2023, 24, 3033
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Molecular Dynamics Insight into the Evolution of Al Nanoparticles in the Thermal Decomposition of Energetic Materials

Weizhe Hao, Gang Li, Liangliang Niu, Ruijun Gou and Chaoyang Zhang

J. Phys. Chem. C, 2020, 124, 10783
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Atomic insights into the combustion behavior of Al nano-droplets with H2O vapor at high temperature

Ying Zhao, Deng-Xue Ma, Feng-Qi Zhao, Si-Yu Xu and Xue-Hai Ju

Applied Surface Science, 2022, 586, 152777
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Initial oxidation of nano-aluminum particles by H2O/H2O2: Molecular dynamics simulation

Rui-Kang Dong, Zheng Mei, Feng-Qi Zhao, Si-Yu Xu and Xue-Hai Ju

International Journal of Hydrogen Energy, 2021, 46, 1234
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Atomic insight into the combustion behavior of aluminum nanoparticles under mixed atmosphere of H2O, CO2 and O2

Zhimin Fan, Wenchao Zhang, Yao Shu, Peijin Liu, Aimin Pang and Wen Ao

Acta Astronautica, 2023, 210, 151
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Reactive Molecular Dynamics Studies on the Combustion Mechanisms of Core-Shell Structured Aluminized Explosives Under Oxygen Atmosphere

Jincheng Ji and Weihua Zhu

SSRN Journal, 2022
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On the Promotion of TKX‐50 Thermal Activity with Aluminum

Di Wang, Xueyong Guo, Zhenghong Wang, Shuji Wang, Chengcheng Wu, Wanjun Zhao and Hua Fang

Propellants Explo Pyrotec, 2022, 47
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Molecular Dynamics Simulations of the Thermal Decomposition of RDX/HTPB Explosives

Junying Wu, Jiaojiao Wu, Junjian Li, Yiping Shang and Lang Chen

ACS Omega, 2023, 8, 18851
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Reactive molecular dynamics study on the thermal decomposition reaction of a triple-base solid propellant

Jianhua Yi, Zhao Qin, Haijian Li, Fengqi Zhao, Haixia Ma and Zhaoqi Guo

J Mol Model, 2022, 28
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Energy release effect of micro-nano self-assembled aluminum powders and application in composite explosives

Xingliang Wu, Yewei Shen, Yu Xia, Yimin Luo, Sensen An, Kang Lei, Zhiyong Ma, Yanru Wang, Yaning Li, Xibo Jiang, Feiyang Xu and Sen Xu

Case Studies in Thermal Engineering, 2024, 61, 105024
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Misorientation angle effects on aluminium-water corrosion across temperatures: ReaxFF molecular dynamics insights

Yong Jiang, Tianshou Liang and Jiyuan Zhu

Computational Materials Science, 2026, 266, 114552
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Reactive molecular dynamics simulation of thermal decomposition for nitromethane/nano-aluminum composites

Xin-Ke Wang, Ying Zhao, Feng-Qi Zhao, Si-Yu Xu and Xue-Hai Ju

J Mol Model, 2020, 26
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Thermal Decomposition Mechanism of 1,3,5,7-Tetranitro-1,3,5,7-tetrazocane Accelerated by Nano-Aluminum Hydride (AlH3): ReaxFF-Lg Molecular Dynamics Simulation

Ying Zhao, Zheng Mei, Feng-Qi Zhao, Si-Yu Xu and Xue-Hai Ju

ACS Omega, 2020, 5, 23193
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Determination of detonation characteristics by laser-induced plasma spectra and micro-explosion dynamics

Xianshuang Wang, Ruibin Liu, Yage He, Ying Fu, Junfeng Wang, An Li, Xueyong Guo, Manman Wang, Wei Guo, Tonglai Zhang, Qinghai Shu and Yugui Yao

Opt. Express, 2022, 30, 4718
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Combustion of Al Nanoparticles Coated with Nitrocellulose/Ethanol/Ether Molecules by Equilibrium Molecular Dynamics Simulations

Yue Chu, Lei Wang, Pingan Liu and Penghua Sui

ACS Omega, 2023, 8, 32712
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Preparation and Decomposition of Spherical CL-20 Composites with Enhanced Laser Absorbance and Decreased Mechanical Sensitivity

Zhao-Qiang Song, Yuan Qin, Yifei Liu, Hongqi Nie and Qi-Long Yan

Langmuir, 2024
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Mechanistic study on the modification of Al NPs by PVDF with different interfacial binding methods to suppress agglomeration and promote combustion

Fanqin Xiong, Yunlan Sun, Qi Yang, Cong Jiang, Jun Liu, Jiuyu Chen, Minggao Xu and Baozhong Zhu

Journal of Alloys and Compounds, 2024, 1002, 175531
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Theoretical Prediction of Structures and Properties of 2,4,6-Trinitro-1,3,5-Triazine (TNTA) Green Energetic Materials from DFT and ReaxFF Molecular Modeling

Ming-Ming Zhou and Dong Xiang

Materials, 2022, 15, 3873
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Anisotropic Combustion of Aluminum Nanoparticles in Carbon Dioxide and Water Flows

Xiaoya Chang, Dongping Chen and Qingzhao Chu

J. Therm. Sci., 2022, 31, 867
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Atomic insight into the thermobaric effect of aluminized explosives

Kai Zhong, Liangliang Niu and Chaoyang Zhang

FirePhysChem, 2022, 2, 191
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Effect of Al + MoO3 nanothermite on RDX performance: An experimental, molecular dynamic and numerical investigation

Esmaeil Ayoman and Hassan Abdoos

Chemical Engineering Journal, 2024, 493, 152428
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Molecular dynamics simulation on reaction and kinetics isotope effect of nano-aluminum and water

Rui-Kang Dong, Zheng Mei, Si-Yu Xu, Feng-Qi Zhao, Xue-Hai Ju and Cai-Chao Ye

International Journal of Hydrogen Energy, 2019, 44, 19474
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Molecular dynamics insight into the evolution of AlH3 nanoparticles in the thermal decomposition of insensitive energetic materials

Ying Zhao, Feng-Qi Zhao, Si-Yu Xu and Xue-Hai Ju

J Mater Sci, 2021, 56, 9209
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