导师类别 硕导
性 别 男
出生年月 1971年9月
联系电话
通讯地址 四川绵阳
Email chaoyangzhang@caep.cn

个人简介
中国工程物理研究院化工材料研究所研究员，博士生导师。复旦大学物理化学博士毕业。中国化学会燃烧化学专业委员会成员，中国材料研究学会极端条件材料与器件分会成员，火炸药燃烧国防科技重点实验学术委员会委员，中科院能量调控材料重点实验室学术委员会委员，中物院科学技术委员会材料与化学专业组成员，北京计算科学研究中心客座研究员，中国科学技术大学、重庆大学、西南科技大学兼职研究生导师。《含能材料》编委。发起并主办全国性的学术会议“计算含能材料学论坛”和“中物院计算材料学与计算化学论坛”。承担国家自然科学基金和各类预研等课题共30余项。在JACS、JPCA/B/C、PCCP、CGD、CEC、JCC等期刊上发表论文100余篇。获“于敏数理奖”、“邓稼先青年科技奖”、“中物院科技创新一等奖”和“军队科技进步奖”。

工作经历
中国工程物理研究院化工材料研究所工作至今

研究领域
计算含能材料学

发表论文
Li Gang, Niu Liangliang,* Hao Weizhe, Yu Liu, Zhang Chaoyang*. Atomistic Insight into the Microexplosion-Accelerated Oxidation Process of Molten Aluminum Nanoparticles. Combust. Flame., 2020,
Bu Rupeng, Xiong Ying, Wei Xianfeng, Li Hongzhen, Zhang Chaoyang *. Hydrogen Bonding in CHON Contained Energetic Crystals: A Review. Cryst. Growth Des., 2019, 19, 5981-5997 (Review).
He Xudong, Xing Ying, Wei Xianfeng, Zhang Chaoyang.* High Throughput Scanning of Dimer Interactions Facilitating to Confirm Molecular Stacking Mode: A Case of 1, 3, 5-Trinitrobenzene and Its Amino-derivatives. Phys. Chem. Chem. Phys. 2019, 21, 17868-17879.
Yan Qilong, Yang Zhijian, Zhang Xuexue, Lyu Jieyao, He Wei, Huang Shi, Liu Peijin, Zhang Chaoyang, Zhang Qinghua, He Guoqiang, Nie Fude. High density assembly of energetic molecules under the constraint of defected 2D materials，J. Mater. Chem. A, 2019, 7, 17806-17814.
Li Gang, Gao Lou, Sheng Zhizheng, Zhan Yulu, Zhang Chaoyang, Ju Jing, Zhang Yahong, Tang Yi. A Zr-Al-Beta zeolite with open Zr(IV) sites: an efficient bifunctional Lewis–Brønsted acid catalyst for a cascade reaction. Catal. Sci. Technol., 2019, 9, 4055-4065.
Liu Guangrui, Xiong Ying, Gou Ruijun, Zhang Chaoyang.* Difference in Thermal Stability of Polymorphic Organic Crystals: A Comparative Study of the Early Events of Thermal Decay of 2,4,6,8,10,12-Hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) Polymorphs under the Volume Constraint Condition. J. Phys. Chem. C, 2019, 123, 16565-16576.
Bu Rupeng, Xie Weiyu, Zhang Chaoyang*. Heat-induced Polymorphic Transformation Facilitating the Low Impact Sensitivity of 2,2-Dinitroethylene-1,1-diamine (FOX-7). J. Phys. Chem. C, 2019, 123, 16014-16022.
Hao Weizhe, Niu Liangliang,* Gou Ruijun,* Zhang Chaoyang*. Influence of Al and Al₂O₃ Nanoparticles on the Thermal Decay of 1,3,5-Trinitro-1,3,5-triazinane (RDX): Reactive Molecular Dynamics Simulations. J. Phys. Chem. C, 2019, 123, 14067-14080.
Jiao Fangbao, Zhang Chaoyang*. Origin of the Considerably High Thermal Stability of Cyclo-N₅^- Contained Salts at Ambient Conditions. CrystEngComm, 2019, 21, 3592-3604.
Ren Guanghua, Liu Runze, Zhou Panwang, Zhang Chaoyang, Liu Jianyong and Han Keli*. Theoretical perspective on the reaction mechanism from arylpentazenes to arylpentazoles: new insights into the enhancement of cyclo-N5 production. Chem. Commun., 2019, 55, 2628-2631.
Zhang Chaoyang*, Xiong Ying, Jiao Fangbao, Wang Minmin, Li Hongzhen. Redefining the Term of Cocrystal and Broadening Its Intension. Cryst. Growth Des., 2019, 19, 1471-1478(Perspective).
Xiong Ying, Ma Yu, He Xudong, Xue Xianggui, Zhang Chaoyang *. Reversible Intramolecular Hydrogen Transfer: A Completely New Mechanism for Low Impact Sensitivity of Energetic Materials. Phys. Chem. Chem. Phys. 2019, 21, 2397-2409.
Zhong Kai, Liu Jian,* Wang Linyuan, Zhang Chaoyang.* Influence of Atmospheres on the Initial Thermal Decomposition of 1,3,5-Trinitro-1,3,5-triazinane (RDX): Reactive Molecular Dynamics Simulations. J. Phys. Chem. C, 2019, 123, 1483-1493.
Liu Jian,* Ke Hao, Zhong Kai, He Xudong, Xue Xianggui, Wang Linyuan, Zhang Chaoyang.* Higher Activity Leading to Higher Disorder: A Case of Four Light Hydrocarbons to Variable Morphological Carbonaceous Materials by Pyrolysis. J. Phys. Chem. C, 2018, 122, 29516-29525.
Deng Chuan, Liu Jian, Xue Xianggui, Long Xinping, Zhang Chaoyang.* Coupling Effect of Shock, Heat and Defect on the Decay of Energetic Materials: A Case of Reactive Molecular Dynamics Simulations on 1,3,5-Trinitro-1,3,5-triazinane. J. Phys. Chem. C, 2018, 122, 27875-27884.
Liu Guangrui, Li Hongzhen, Gou Ruijun,* Zhang Chaoyang.* Crystal Packing of CL-20-based Cocrystals. Cryst. Growth Des., 2018, 18, 7065-7078.
Zhang Chaoyang,* Jiao Fangbao, Li Hongzhen. Crystal Engineering for Creating Low Sensitivity and Highly Energetic Materials. Cryst. Growth Des., 2018, 18, 5713-5726 (Perspective).
Zhang Chaoyang. Origins of the Energy and Safety of Energetic Materials and of the Energy & Safety Contradiction. Prop. Explos. Pyrotech., 2018, 43, 855-856 (Editorial).
Jiang Huaiyu, Jiao Qingjie, Zhang Chaoyang.* Early Events When Heating 1,1-Diamino-2,2-dinitroethylene: Self-Consistent Charge Density-Functional Tight Binding Molecular Dynamics Simulations. J. Phys. Chem. C, 2018, 122, 15125–15132.
Liu Guangrui, Gou Ruijun,* Li Hongzhen, Zhang Chaoyang.* Polymorphism of Energetic Materials: A Comprehensive Study of Molecular Conformers, Crystal Packing and the Dominance of Their Energetics in Governing the Most Stable Polymorph. Cryst. Growth Des., 2018, 18, 4174–4186.
Wang Xiangyang, Xue Xianggui,* Zhang Chaoyang*. Early Events of the Carburization of Fe Nanoparticles in Ethylene Pyrolysis: Reactive Force Field Molecular Dynamics Simulations. J. Phys. Chem. C, 2018, 122, 10835-10845.
Yang Zhilin, ChenJunxian,Zhou Yang,*Huang Hui,Xu Dingguo,*Zhang Chaoyang. Understanding the hydrogen transfer mechanism for the biodegradation of 2,4,6-trinitrotoluene catalyzed by pentaerythritol tetranitrate reductase: molecular dynamics simulations. Phys. Chem. Chem. Phys. 2018, 20, 12157-12165.
Zeng Huadong, Cheng Xinlu,* Zhang Chaoyang, Lu Zhipeng*. Responses of Core–Shell Al/Al₂O₃Nanoparticles to Heating: ReaxFF Molecular Dynamics Simulations. J. Phys. Chem. C, 2018, 122, 9191-9197.
Jiao Fangbao, Xiong Ying, Li Hongzhen, Zhang Chaoyang*. Alleviating the Energy & Safety Contradiction to Construct New Low Sensitive and High Energetic Materials through Crystal Engineering. CrystEngComm, 2018, 20, 1757-1768 (Highlight).
Tian Beibei, Xiong Ying, Chen Lizhen,* Zhang Chaoyang*. Relationship between the Crystal Packing and Impact Sensitivity of Energetic Materials. CrystEngComm, 2018, 20, 837-848.
Wang Junke, Xiong Ying, Li Hongzhen, Zhang Chaoyang*. Reversible Hydrogen Transfer as New Sensitivity Mechanism for Energetic Materials against External Stimuli: A Case of the Insensitive 2,6-Diamino-3,5-dinitropyrazine-1-oxide. J. Phys. Chem. C, 2018, 122, 1109-1118.
Lu Zhipeng, Ying Xiong, Xue Xianggui, Zhang Chaoyang*. Unusual Protonation of the Hydroxylammonium Cation Leading to the Low Thermal Stability of Hydroxylammonium-based Salts. J. Phys. Chem. C, 2017, 121, 27874-27885.
Lu Zhipeng, Xue Xianggui, Zhang Chaoyang*. A Theoretical Prediction on the Shear-induced Phase Transformation of TKX-50. Phys. Chem. Chem. Phys. 2017, 19, 31054-31062.
Ma Yu, He Xudong, Meng Liya, Xue Xianggui, Zhang Chaoyang*. Ionization and Separation as A Strategy for Significantly Enhancing the Thermal Stability of An Instable System: A Case for Hydroxylamine-based Salts Relative to that Pure Hydroxylamine. Phys. Chem. Chem. Phys. 2017, 19, 30933-30944.
Lu Zhipeng, Zhang Chaoyang*. Reversibility of the Hydrogen Transfer in TKX-50 and Its Influence on Impact Sensitivity: An Exceptional Case from Common Energetic Materials. J. Phys. Chem. C, 2017, 121, 21252-21261.
Lu Zhipeng, Zeng Qun, Xue Xianggui, Zhang Zengming, Nie Fude, Zhang Chaoyang*. Does Pressure Increasing Always Accelerate the Condensed Material Decay Initiated Through Bimolecular Reactions? A Case of the Thermal Decomposition of TKX-50 at High Pressures. Phys. Chem. Chem. Phys. 2017, 19, 23309-23317.
Deng Chuan, Xue Xianggui, Chi Yu, Li Hongzhen, Long Xinping, Zhang Chaoyang *. Nature of the Enhanced Self-heating Ability of Imperfect Energetic Crystals Relative to Perfect Ones. J. Phys. Chem. C, 2017, 121, 12101-12110.
Ma Yu, Meng Liya, Li Hongzhen, Zhang Chaoyang*. Enhancing Intermolecular Interactions and Their Anisotropy to Build Low Impact Sensitivity Energetic Crystals. CrystEngComm, 2017, 19, 3145-3154.
Zeng Qun, Ma Yu, Li Jinshan, Zhang Chaoyang*. Energy Decomposition of the Intermolecular Interactions in Energetic Co-crystals. CrystEngComm, 2017, 19, 2687-2694.
He Xudong, Wei Xianfeng, Ma Yu, Lu Zhipeng, Zhang Chaoyang*. Crystal Packing of Cubane and Its Nitryl-derivatives: A Case of the Discrete Dependence of Packing Densities on Substituent Quantities. CrystEngComm, 2017, 19, 2644-2652.
Lu Zhipeng, Xue Xianggui, Meng Liya, Zeng Qun, Chi Yu, Fan Guijuan, Li Hongzhen, Zhang Zengming, Nie Fude, Zhang Chaoyang*. Heat-induced Solid-solid Phase Transformation of TKX-50. J. Phys. Chem. C, 2017, 121, 8262-8271.
Xue, Xianggui, Meng Liya, Ma Yu, Zhang Chaoyang*. Molecular Reactive Force Field Simulations on the Carbon Nanocavities from Methane Pyrolysis. J. Phys. Chem. C, 2017, 121, 7502-7513.
Xue Xianggui, Ma Yu, Zeng Qun, Zhang Chaoyang*. Initial Decay Mechanism of the Heated CL-20/HMX Co-crystal: A Case of the Co-crystal Mediating the Thermal Stability of the Two Pure Components. J. Phys. Chem. C, 2017, 121, 4899-4908.
Zhang Chaoyang in Luigi T. Deluca, Toru Shimada, Valery P. Sinditskii, Max Calabro (eds). Chemical Rocket Propulsion, A Comprehensive Survey of Energetic Materials, Springer, 2016, pp 26-29.
Yuan Jia, Long Xinping, Zhang Chaoyang*. Influence of N-oxide Introduction on the Stability of Nitrogen-rich Heteroaromatic Rings: A Quantum Chemical Study. J. Phys. Chem. A, 2016, 120, 9446-9457.
Meng Liya, Lu Zhipeng, Ma Yu, Xue Xianggui, Nie Fude, Zhang Chaoyang*. Enhanced Intermolecular Hydrogen Bonds Rooting for the Highly Dense Packing of Energetic Hydroxylammonium Salts. Cryst. Growth Des., 2016, 16, 7231-7239.
Zhang Chaoyang*, Wen Yushi, Xue Xianggui, Liu Jian, Ma Yu, He Xudong, Long Xinping. Sequent Molecular Dynamics Simulations: A Strategy for Complex Chemical Reactions and a Case Study on the Graphitization of Cooked 1,3,5-Triamino-2,4,6-trinitrobenzene. J. Phys. Chem. C, 2016, 120, 25237-25245.
Xue Xianggui, Wen Yushi, Zhang Chaoyang*. Early Decay Mechanism of Shocked CL-20: A Molecular Dynamics Simulation Study. J. Phys. Chem. C, 2016, 120, 21169-21177.
Liu Jian*, Zeng Qun, Zhang Yalin, Zhang Chaoyang*. A Limited Sample Coarse-grained Strategy and Its Applications to Molecular Crystals: Elastic Property Prediction and Nanoindentation Simulations of 1,3,5-Trinitro-1,3,5-triazinane. J. Phys. Chem. C, 2016, 120, 15198-15208.
Zhou Xiaoqing, Lu Zhipeng, Zhang Qi*, Chen Dong, Li Hongzhen*, Nie Fude, Zhang Chaoyang*. Mechanical Anisotropy of the Energetic Crystal of 1,1-Diamino-2,2- dinitroethylene (FOX-7): A Study by Nanoindentation Experiments and Density Functional Theory Calculations. J. Phys. Chem. C, 2016, 120, 13434-13442.
Wen Yushi, Xue Xianggui, Long Xinping, Zhang Chaoyang*. Clusters Evolution at Early Stages of 1,3,5-Triamino-2,4,6-trinitrobenzene under Various Heating Conditions: A Molecular Reactive Force Field Study. J. Phys. Chem. A, 2016, 120, 3929-3937.
He Xi, Zeng Qun, Zhou Yang*, Zeng Qingxuan, Wei Xianfeng, Zhang Chaoyang. A DFT Study Toward the Reaction Mechanisms of TNT With Hydroxyl Radicals for Advanced Oxidation Processes. J. Phys. Chem. A, 2016, 120, 3747-3753.
Meng Liya, Lu Zhipeng, Wei Xianfeng, Xue Xianggui, Ma Yu, Zeng Qun, Fan Guijuan, Nie Fude, Zhang Chaoyang*. Two-sided Effects of Strong Hydrogen Bonding on the Stability of Dihydroxylammonium 5,5'-Bistetrazole-1,1'-diolate (TKX-50). CrystEngComm, 2016, 18, 2258-2267.
Wei Xianfeng, Xu Jinjiang, Li Hongzhen, Long Xinping, Zhang Chaoyang*. A Comparative Study of Experiments and Calculations on the Polymorphisms of 2,4,6,8,10,12-Hexanitro- 2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) Precipitated by Solvent/Anti-solvent Method. J. Phys. Chem. C, 2016, 120, 5042-5051.
Wei Xianfeng, Zhang Anbang, Ma Yu, Xue Xianggui, Zhou Junhong, Zhu Yuanqiang, Zhang Chaoyang*. Toward Low-sensitive and High-energetic Cocrystal III: Thermodynamics of Energetic-energetic Cocrystal Formation. CrystEngComm, 2015, 17, 9034-9047.
Wei Xianfeng, Ma Yu, Long Xinping, Zhang Chaoyang*. A Strategy Developed from the Observed Energetic-energetic Cocrystals of BTF: Cocrystallizing and Stabilizing Energetic Hydrogen-free Molecules with Hydrogenous Energetic Coformer Molecules. CrystEngComm, 2015, 17, 7150-7159.
Xue Xianggui, Wen Yushi, Long Xinping, Li Jinshan, Zhang Chaoyang*. Influence of Dislocations on the Shock Sensitivity of RDX: Molecular Dynamics Simulations by Reactive Force Field. J. Phys. Chem. C, 2015, 119, 13735-13742.
WenYushi, Zhang Chaoyang,* Xue Xianggui, Long Xinping. Cluster Evolution during the Early Stages of Heating Explosives and its Relationship to Sensitivity: A Comparative Study of TATB, β-HMX and PETN by Molecular Reactive Force Field Simulations. Phys. Chem. Chem. Phys. 2015, 17, 12013-12022.
Zhang Chaoyang,* Zhang Chi, Ma Yu, Xue Xianggui. Imaging the C Black Formation by Acetylene Pyrolysis with Molecular Reactive Force Field Simulations. Phys. Chem. Chem. Phys. 2015, 17, 11469-11480.
Ma Yu, Zhang Anbang, Xue Xianggui, Jiang Daojian, Zhu Yuanqiang, Zhang Chaoyang *. Crystal Packing of Impact Sensitive High Energetic Explosives. Cryst. Growth Des., 2014, 14, 6101-6114.
Zhang Chaoyang,* Wen Yushi, Xue Xianggui. Self-enhanced Catalytic Activities of Functionalized Graphene Sheets in the Combustion of Nitromethane: Molecular Dynamic Simulations by Molecular Reactive Force Field. ACS Appli. Mater & Interface., 2014, 6, 12235-12244.
Ma Yu, Zhang Anbang, Zhang Chenghua, Jiang Daojian, Zhu Yuanqiang, Zhang Chaoyang *. Crystal Packing of Low Sensitive and High Energetic Explosives. Cryst. Growth Des., 2014, 14, 4703-4713.
Zhang Chaoyang*, Yang Zongwei, Zhou Xiaoqing, Zhang Chenghua, Ma Yu, Xu Jinjiang, Zhang Qi, Nie Fude, Li Hongzhen*. Evident Hydrogen Bonded Chains Building CL-20-based Cocrystals. Cryst. Growth Des., 2014, 14, 3923-3928.
Zhang Chaoyang*, Xue Xianggui, Cao Yaofeng, Zhou Junhong, Zhang Anbang, Li Hongzhen, Zhou Yang, Xu Ruijuan, Gao Tao. Toward Low-sensitive and High-energetic Co-crystal II: Structural, Electronic and Energetic Features of CL-20 Polymorphs and the Observed CL-20-based Energetic-energetic Co-crystals. CrystEngComm, 2014, 16, 5905-5016.