Molecular Simulation on Co-Crystal Structure of HMX/TATB

Acta Chimica Sinica ›› 2009, Vol. 67 ›› Issue (24): 2822-2826. Previous Articles Next Articles

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环四甲撑四硝胺/1,3,5-三氨基-2,4,6-三硝基苯共晶炸药的分子模拟研究

卫春雪¹,段晓惠²,刘成建³,刘永刚⁴,李金山⁵

1. 四川绵阳西南科技大学
2. 四川绵阳西南科技大学材料科学与工程学院
3. 西南科技大学材料与工程学院
4. 中国科学院物理研究所
5. 中国工程物理研究院化工材料研究所

投稿日期:2009-01-09 修回日期:2009-03-19 发布日期:2010-02-04
通讯作者: 段晓惠 E-mail:duanxiaohui@swust.edu.cn
基金资助:
西南科技大学重点科研项目 (No. 053118)

Molecular Simulation on Co-Crystal Structure of HMX/TATB

Received:2009-01-09 Revised:2009-03-19 Published:2010-02-04

Abstract

Different models of cyclotetramethylene tetranitramine (HMX)/1,3,5-triamino-2,4,6-trinitro- benzene (TATB) co-crystal were established, and molecular dynamics (MD) simulation has been used to get their equilibrium structures. The X-ray powder diffraction (XRD) was simulated and the total energy was calculated based on the equilibrium structures. The results indicate that the XRD peaks of HMX/TATB co-crystal models are similar to those of the main component HMX and some new peaks are observed compared to the XRD peaks of the pure HMX. Energy calculations show that the co-crystal structure is most stable when the HMX molecule is substituted by TATB on the surface (011) of HMX with the lowest surface free energy and the lowest growth rate. It can be predicted that HMX molecule would be more easily substituted by TATB on the low free energy surface of HMX to obtain the stable co-crystal structure and decrease the sensitivity of HMX in the preparation of the HMX/TATB co-crystal explosive.

Key words: HMX/TATB co-crystal, molecular dynamics, X-ray powder diffraction, surface free energy

CLC Number:

O641

Cite this article

WEI Chun-Xue, DUAN Xiao-Hui, LIU Cheng-Jian, LIU Yong-Gang, LI Jin-Shan. Molecular Simulation on Co-Crystal Structure of HMX/TATB[J]. Acta Chimica Sinica, 2009, 67(24): 2822-2826.

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环四甲撑四硝胺/1,3,5-三氨基-2,4,6-三硝基苯共晶炸药的分子模拟研究

Molecular Simulation on Co-Crystal Structure of HMX/TATB

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