Molecular dynamics simulation on sensitivity and mechanical properties of ANPyO crystal at different temperature

ZHOU Xinlong; LIU Zuliang; ZHU Shunguan; CHEN Pengyu; CHENG Jian

doi:10.11949/j.issn.0438-1157.20160276

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Molecular dynamics simulation on sensitivity and mechanical properties of ANPyO crystal at different temperature

更新时间：2025-12-10

- Molecular dynamics simulation on sensitivity and mechanical properties of ANPyO crystal at different temperature
- CIESC Journal Issue 3, Pages: 841-847(2017)
- 作者机构：
  
  南京理工大学化工学院,江苏,南京,210094
- 作者简介：
- 基金信息：
- DOI：10.11949/j.issn.0438-1157.20160276
  CLC： 642
- Online First：05 March 2017，
  
  Published：05 March 2017
- 稿件说明：
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ZHOU Xinlong, LIU Zuliang, ZHU Shunguan, et al. Molecular dynamics simulation on sensitivity and mechanical properties of ANPyO crystal at different temperature[J]. CIESC Journal, 2017, (3): 841-847.
DOI：

ZHOU Xinlong, LIU Zuliang, ZHU Shunguan, et al. Molecular dynamics simulation on sensitivity and mechanical properties of ANPyO crystal at different temperature[J]. CIESC Journal, 2017, (3): 841-847. DOI： 10.11949/j.issn.0438-1157.20160276.

摘要

NPT系综下，用COMPASS力场对ANPyO超晶胞及沿其（4，0，-2）晶面切割的两种模型分别进行不同温度（195、245、295、345、395 K）下的分子动力学模拟。结果表明，随着温度的升高，ANPyO引发键最大键长递增，引发键双原子作用能和内聚能递减，这与炸药感度随温度升高而增大的事实相一致，一定条件下它们可作为炸药感度判定的理论依据。获得了5个温度下ANPyO和ANPyO（4，0，-2）的力学性能，从理论上揭示了其力学性能随温度递变的规律。

Abstract

Molecular dynamics (MD) simulation was performed to investigate the super cell of ANPyO and its cutting model along (4

-2) crystalline surface at different temperature (195

245

295

345

395 K) by COMPASS force field in NPT ensemble. The results show that

with the temperature increasing

the maximum bond length of the trigger bond (Lmax) increases

the interaction energy between C and N of the trigger bond (EC-N) decreases and so does the cohesive energy density (CED). These results agree well with the fact that the sensitivity of the explosive increase with the temperature increasing. Lmax

EC-N and CED can be used as theoretical criteria to predict the sensitivity of the explosive. The mechanical property of ANPyO at different temperature were obtained

which provides the change regularity of mechanical property with temperature increasing.

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