朱衛華[南京理工大學教授、博士後、博士生導師]

朱衛華,男,南京理工大學化工學院教授、博士、博士生導師。

畢業於南京大學物理化學專業,獲得博士學位。

曾先後在清華大學化學系、新加坡Institute of High Performance Computing (IHPC)從事博士後研究工作。

基本信息

研究領域

1、 功能材料理論設計;

2.、高能材料結構與性能;

3、分子動力學模擬;

4、高能量密度材料的分子設計;

5、功能材料結構與性能的理論研究。

學術成就

在Chem. Mater.、J. Mater. Chem. A、Phys. Rev. B、J. Chem. Phys.、J. Phys. Chem. A,B,C、J. Comput. Chem.、Phys. Chem. Chem. Phys.、J. Hazard. Mater.等國際期刊上發表SCI學術論文120多篇。近期代表性論文:

1. 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.

2. 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.

3. Zhichao Liu, Qiong Wu, Weihua Zhu,* Heming Xiao, "Vacancy-induced initialdecomposition of condensed phase NTOvia bimolecular hydrogen transfer mechanisms at high pressure: A DFT-D study", 2015, Phys. Chem. Chem. Phys., 2015, 17, 10568-10578.

4. 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.

5. 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.

6.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.

7. 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.

8. 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.

9. 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.

10. 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.

11. 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.

12. 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.

13. 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.

14. 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.

15. 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.

16. 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.

17. 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.

18. 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.

19. 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.

20. 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.

21. 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.

22. 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.

研究項目與經費

1. 國家自然科學基金 新型高氮含能化合物的理論設計和合成研究 負責人;

2. 高等學校博士學科點專項科研基金 負責人;

3. 總裝備部預先研究基金 負責人;

4. 總裝青年創新基金 負責人;

5. 教育部留學回國人員科研基金 負責人;

6. 國防“973”子專題 第二負責人。

相關詞條

熱門詞條

聯絡我們