目录
硕士报考志愿采集    更新日期:2022年2月19日
姓 名 朱卫华 性 别
出生年月 1969年10月 籍贯 江苏大丰市
民 族 汉族 政治面貌 群众
最后学历 博士研究生毕业 最后学位 理学博士
技术职称 教授 导师类别 博士生导师
导师类型 校内 兼职导师
行政职务 Email zhuwh@njust.edu.cn
工作单位 化工学院 邮政编码 210094
通讯地址 南京市孝陵卫街200号南京理工大学化工学院
单位电话 84303919
个人主页
指导学科
学科专业(主) 081704|应用化学 招生类别 博、硕士 所在学院 化学与化工学院
研究方向

1. 化学合成反应的计算和模拟

2. 功能材料分解反应机理的理论研究

3. 分子模拟

学科专业(辅) 070304|物理化学 招生类别 硕士 所在学院 化学与化工学院
研究方向

1. 高能量密度化合物的分子设计

2. 功能材料结构与性能的理论研究

学科专业(辅) 080502|材料学 招生类别 博、硕士 所在学院 化学与化工学院
研究方向

1. 高能量密度材料的理论设计

2. 极端条件下功能材料的结构与性能

3. 纳米功能材料的理论设计

另外,本课题组还可以招收”材料物理与化学“专业的硕士生和博士生,欢迎报考!

获奖、荣誉称号

1. 江苏省创新争先奖牌, 2017。

2. 国防科技创新团队奖, 2018。

3. 国防科学技术进步二等奖, 2018。

4. 江苏省优秀博士学位论文指导教师, 2016。

社会、学会及学术兼职

1. 分子与材料计算研究所所长、计算化学团队负责人。

2. 国际期刊“Molecules”编委、特刊“Promising High-Energy-Density Materials”客座编辑。

3. 江苏省化学化工学会理论化学专业委员会委员,兵工学会会员,美国化学会会员,中国化学会会员。

4. 国家自然科学基金通讯评议专家,博士点基金通讯评议专家,省自然科学基金通讯评议专家。

5. J. Mater. Chem. A;J. Phys. Chem A B C.;J. Comput. Chem.;Phys. Chem. Chem. Phys.;Chem. Commun.;J. Org. Chem.;J. Hazard. Mater.;ChemPhysChem;RSC Adv.;New J. Chem.;Chem. Phys. Lett.;Chem. Phys.;Surf. Sci.;Mater. Chem. Phys.;Comput. Mater. Sci.;J. Mol. Graph. Model.;J. Chem. Eng. Data;J. Theor. Comput. Chem.;Can. J. Chem.;J. Chem. Sci.;Ind. Eng. Chem. Res.;J. Energ. Mater.;Mol. Simul.;J. Phys. Org. Chem.;Phys. Status Solidi B;Comptes Rendus Chimie;Propellants, Explos., Pyrotech.;Chin. J. Chem.;《化学学报》;《化学物理学报》;《物理学报》;《中国物理B》;《物理化学学报》;《含能材料》;《分子科学学报》等期刊的审稿人。

科研项目

       作为负责人主持国家自然科学基金、国防973子专题、基础加强计划子课题、总装预研基金、高等学校博士点基金等。参加多项国防973子专题、国家自然科学基金、086子专题和863计划子专题等,累计20余项。

一、国家级项目

1. 基础加强计划子课题   XXX化学反应动力学研究   2020.1.31~2023.12.31   负责人

2. 基础加强计划子课题   XXX性能计算研究   2019.12.31~2023.12.31   负责人

3. 国家自然科学基金项目   纳米炸药结构、性能以及形成机理的理论研究   2018.1~2021.12(21773119)  负责人

4. 国防基础科研科学挑战专题   XXX化学分解过程的数值模拟方法及分子设计研究   2016.9~2020.12   负责人

5. 国家自然科学基金项目   高温高压下HMX晶体相变及热分解机理理论计算   2016.1~2018.12(U153010008)  负责人

6. 国家自然科学基金项目   高能晶体分解起爆机理的从头算分子动力学模拟   2013.1~2016.12(21273115)  负责人

7. 国防“973”子专题   XXX主要化学反应研究   2013.9~2015.12  负责人

8. 国家自然科学基金    新型高氮含能化合物的理论设计和合成研究   2009.1~2011.12(10876013)  负责人

二、省部级项目

1. XXX装备研究院预研基金  负责人

2. 国家重点实验室开发基金  负责人

3. 高等学校博士学科点专项科研基金  负责人

4. 总装备部预先研究基金  负责人

5. 总装青年创新基金  负责人

6. 教育部留学回国人员科研基金  负责人

发表论文

       在Chem. Mater.、J. Mater. Chem. A、Phys. Rev. B、J. Chem. Phys.、J. Phys. Chem. Lett.、J. Phys. Chem. A,B,C、J. Comput. Chem.、Phys. Chem. Chem. Phys.、J. Hazard. Mater.等国际期刊上发表SCI学术论文150多篇。主要代表性论文如下:

1. Lei Yang, Shenghua Feng, Weihua Zhu*, Tuning nitrate electroreduction activity via an equilibrium adsorption strategy: A computational study, J. Phys. Chem. Lett., 2022, 13, 1726-1733.

2. Shenghua Feng, Weihua Zhu*, Using thin ZnO film as an intermediate layer to tune the performance of Mg-based nanolaminates: A first-principles study, Langmuir, 2021, 37, 12548-12556.

3. Shenghua Feng, Guolin Xiong, Weihua Zhu*, Reaction mechanisms and twice exothermic characteristics of Al/NiO nanothermite and its isotope effects by ab initio molecular dynamics simulations, J. Mater. Sci., 2021, 56, 11364-11376.

4. Xiaowei Wu, Zhichao Liu, Weihua Zhu*, Cis-trans Isomerization and Thermal Decomposition Mechanisms of a Series of Nx (x=4, 8, 10, 11) Chain-Catenated Energetic Crystals, J. Phys. Chem. A, 2021, 125, 2826-2835.

5. Jincheng Ji, Kun Wang, Simin Zhum, Weihua Zhu*, Structure, intermolecular interactions, and dynamic properties of NTO crystal with impurity defects: A computational study, CrystEngComm, 2021, 23, 2455-2468.

6. Kun Wang, Weihua Zhu*, Computational insights into the formation driving force of CL-20 based solvates and their desolvation process, CrystEngComm, 2021, 23, 2150-2161.

7. Kun Wang, Weihua Zhu*, Insight into the roles of small molecules in CL-20 based host-guest crystals: a comparative DFT-D study, CrystEngComm, 2020, 22, 6228-6238.

8. Xiaowei Wu, Zhichao Liu, Weihua Zhu*, Conformational Changes and Decomposition Mechanisms of HMX-based Cocrystal Explosives at High Temperature, J. Phys. Chem. C, 2020, 124, 25-36.

9. Xiao Zhao, Weihua Zhu*, Possible pre-phase transition of a-HMX crystal observed by the variation of hydrogen-bonding net under high pressures, CrystEngComm, 2020, 22, 330.

10. Xiao Zhao, Shiliang Huang, Yu Liu, Jinshan Li, Weihua Zhu*, Effects of noncovalent interactions on the impact sensitivity of HNS-based cocrystals: A DFT studyCryst. Growth Des., 2019, 19, 756-767.

11. Guolin Xiong, Chunhong Yang, Weihua Zhu*Interface Reaction Processes and Reactive Properties of Al/CuO Nanothermite: An Ab Initio Molecular Dynamics Simulation, Appl. Surf. Sci., 2018, 459, 835-844.

12. Yong Pan, Weihua Zhu*Theoretical design on a series of novel bicyclic and cage nitramines as high energy density compounds, J. Phys. Chem. A, 2017, 121, 9163-9171.

13. Zhichao Liu, Weihua Zhu,* Guangfu Ji, Kefeng Song, Heming Xiao, Decomposition mechanisms of alpha-octahydro-1,3,5,7- tetranitro-1,3,5,7-tetrazocine nanoparticles at high temperatures, J. Phys. Chem. C, 2017, 121, 7728-7740.

14. Dong Xiang, Weihua Zhu,* Heming Xiao, Thermal decomposition mechanisms of energetic ionic crystal dihydrazinium 3,3'-dinitro-5,5'-bis-1,2,4-triazole-1,1-diolate: An ab initio molecular dynamics study, Fuel, 2017, 202, 246-259. 

15. Zhichao Liu, Weihua Zhu,* Heming Xiao, Surface-induced energetics, electronic structure, and vibrational properties of HMX nanoparticles: A computational study, J. Phys. Chem. C, 2016, 120, 27182-.27191

16. Qiong Wu, Weihua Zhu,* Heming Xiao, Cooperative effects of different temperatures and pressures om initial and subsequent decomposition of nitrogen-rich energetic crystal 3,3'-dinitroamino-4,4'-azoxyfurazan, Phys. Chem. Chem. Phys., 2016, 18, 7093-7099.

17. Qiong Wu, Hao Chen, Guolin Xiong, Weihua Zhu,* Heming Xiao, Decomposition of 1,3,5-triamino-2,4,6-trinitrobenzene at decomposition coupled with different pressures: an ab initio molecular dynamics study, J. Phys. Chem. C, 2015, 119, 16500-16506.

18. Qiong Wu, Guolin Xiong, Weihua Zhu,* Heming Xiao, How does low temperature coupled with different pressures affect initiation mechanisms and subsequent decomposition in nitramine explosive HMX?, Phys. Chem. Chem. Phys., 2015, 17, 22823-22831.

19. Zhichao Liu, Qiong Wu, Weihua Zhu,* Heming Xiao, Vacancy-induced initial decomposition of condensed phase NTO via bimolecular hydrogen transfer mechanisms at high pressure: A DFT-D studyPhys. Chem. Chem. Phys., 2015, 17, 10568-10578.

20. Qiong Wu, Weihua Zhu,* Heming Xiao, A new design strategy on high-energy insensitive explosives: combining oxygen balance equal to zero, a combination of nitro and amino groups, and N-oxide in one molecule of 1-amino-5-nitro-tetrazole-3N-oxide, J. Mater. Chem. A, 2014, 2(32), 13006-13015.

21. Qiong Wu, Weihua Zhu,* Heming Xiao, Ab initio molecular dynamics study of thermal decomposition of 3,6-di(azido)-1,2,4,5-tetrazine, Phys. Chem. Chem. Phys., 2014, 16(39), 21620-21628.

22. Qiong Wu, Weihua Zhu,* Heming Xiao, Structural transformations and absorption properties of crystalline 7-amino-6-nitrobenzodifuroxan under high pressures, J. Phys. Chem. C, 2013, 117, 16830-16839.

23. Weihua Zhu,* Qingli Yan, Jinshan Li, Bibo Cheng, Yuling Shao, Xuelan Xia, Heming Xiao, Prediction of the properties and thermodynamics of formation for energetic nitrogen-rich salts composed of triaminoguanidinium cation and 5-nitroiminotetrazolate-based anions, J. Comput. Chem., 2012, 33, 1781-1789.

24. Weihua Zhu,* Hui Huang, Hengjian Huang, Heming Xiao, Initial chemical events in shocked octahydro-1,3,5,7-tetranitro- 1,3,5,7-tetrazocine: A new initiation decomposition mechanism, J. Chem. Phys., 2012, 136, 044516.

25. Weihua Zhu,* Heming Xiao, Ab initio molecular dynamics study of temperature effects on the structure and stabilities of energetic solid silver azide, J. Phys. Chem. C, 2011, 115, 20782-20787.

26. Weihua Zhu,* Chenchen Zhang, Tao Wei, Heming Xiao, Computational study of energetic nitrogen-rich derivatives of 1,1′- and 5,5′-bridged ditetrazoles, J. Comput. Chem., 2011, 32, 2298-2312.

27. Weihua Zhu,* Rongshan Wang, Guogang Shu, Ping Wu, Heming Xiao, First-Principles Study of Different Polymorphs of Crystalline Zirconium Hydride, J. Phys. Chem. C, 2010, 114, 22361-22368.

28. Xiaowen Zhang, Weihua Zhu,* Tao Wei, Chenchen Zhang, Heming Xiao, Densities, Heats of Formation, Energetic Properties, and Thermodynamics of Formation of Energetic Nitrogen-Rich Salts Containing Substituted Protonated and Methylated Tetrazole Cations: A Computational Study, J. Phys. Chem. C, 2010, 114, 13142-13152.

29. Xiaowen Zhang, Weihua Zhu,* Heming Xiao, Comparative theoretical studies of energetic substituted carbon- and nitrogen-bridged difurazans, J. Phys. Chem. A, 2010, 114, 603-612.

30. Tao Wei, Weihua Zhu,* Jingjing Zhang, Heming Xiao, DFT study on energetic tetrazolo-[1,5-b]- 1,2,4,5-tetrazine and 1,2,4-triazolo-[4,3-b]-1,2,4,5-tetrazine derivatives, J. Hazard. Mater., 2010, 179, 581-590.

31. Tao Wei, Weihua Zhu,* Xiaowen Zhang, Yu-Fang Li, Heming Xiao, Molecular design of 1,2,4,5-tetrazine-based high-energy density materials, J. Phys. Chem. A, 2009, 113, 9404-9412.

32. Weihua Zhu,* Heming Xiao, First-principles study of electronic, absorption, and thermodynamic properties of crystalline styphnic acid and its metal salts, J. Phys. Chem. B, 2009, 113, 10315-10321.

33. Weihua Zhu,* Heming Xiao, Ab initio study of electronic structure and optical properties of heavy-metal azides: TlN3, AgN3, and CuN3, J. Comput. Chem., 2008, 29, 176-184.

34. Weihua Zhu,* Tao Wei, Wei Zhu, Heming Xiao, Comparative DFT study of solid ammonium perchlorate and ammonium dinitramide, J. Phys. Chem. A, 2008, 112, 4688-4693.

35. Weihua Zhu,* Xiaowen Zhang, Wei Zhu, Heming Xiao, Density functional theory studies of hydrostatic compression of crystalline ammonium perchlorate, Phys. Chem. Chem. Phys., 2008, 10, 7318-7323.

36. Weihua Zhu,* Jijuan Xiao, Guangfu Ji, Feng Zhao, Heming Xiao, First-principles study of the four polymorphs of crystalline octahydro-1,3,5,7-tetranitro- 1,3,5,7-tetrazocine , J. Phys. Chem. B, 2007, 111, 12715-12722.

37. Weihua Zhu,* Heming Xiao, Ab initio study of energetic solids: cupric azide, mercuric azide, and lead azide, J. Phys. Chem. B, 2006, 110, 18196-18203.

38. Weihua Zhu,* Jijun Xiao, Heming Xiao, Comparative first-principles study of structural and optical properties of alkali metal azides, J. Phys. Chem. B, 2006, 110, 9856-9862.

出版专著和教材

1. 朱卫华,王桂香,贡雪东,肖鹤鸣. 高能化合物的分子设计. 北京:科学出版社,2014。

2. 朱卫华,肖鹤鸣. 高能晶体量子化学. 北京:科学出版社,2012。

3. 肖继军,朱卫华,朱伟,肖鹤鸣. 高能材料分子动力学. 北京:科学出版社,2013

 

指导学生情况

已有3名硕士生和2名博士生获得“研究生国家奖学金”。

吴琼同学的学位论文被评为2016年度江苏省优秀博士学位论文。