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3,4-双(3-硝基呋咱-4-基)呋咱(DNTF)与某些低熔点炸药相互作用的实验与分子动力学模拟

Experiment and Molecular Dynamic Simulation on Interactions between 3,4-Bis(3-nitrofurazan-4-yl) Furoxan (DNTF) and Some Low-Melting-Point Explosives.

作者信息

Yuan Junming, Huang Runsheng, Wang Jinying, Xing Xiwei, Wang Jing, Han Tao, Yang Qi, Yang Jia

机构信息

School of Environmental and Safety Engineering, North University of China, Taiyuan 030051, China.

出版信息

Molecules. 2024 Aug 8;29(16):3757. doi: 10.3390/molecules29163757.

DOI:10.3390/molecules29163757
PMID:39202836
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11357462/
Abstract

3,4-bis(3-nitrofurazan-4-yl) furoxan (DNTF) is an explosive with excellent performance, and the use of DNTF as a high-energy component is of great significance for improving the comprehensive performance of weapons. To explore the effect of DNTF on low-melting-point molten carrier explosives, the compatibility between DNTF and other low-melting-point explosives was analyzed by differential scanning calorimetry, and mechanical sensitivity was tested. The compatibility and cohesive energy density between DNTF and other low-melting-point explosives were calculated by Materials Studio. The results showed that DNTF has good compatibility with most low-melting-point explosives, and the peak temperature change of the mixed system formed by melt-casting is not obvious. Among them, DNTF has the best compatibility with MTNP, TNT, and DNAN; moderate compatibility with DFTNAN and DNP; and the worst compatibility with DNMT. The sensitivity test results indicate that the combination of DNTF and TNT has the most significant reduction in mechanical sensitivity. DFTNAN and MTNP have better stability than DNTF and can generate strong interaction forces with DNTF. Other low-melting-point explosives mixed with DNTF have lower intermolecular forces than DNTF. The DNTF/MTNP system requires the most energy to phase change when heated compared to other mixed systems and is the least sensitive to heat. The DNTF/DNMT system has the lowest cohesive energy density and is the most sensitive to heat.

摘要

3,4-双(3-硝基呋咱-4-基)呋咱(DNTF)是一种性能优异的炸药,将DNTF用作高能组分对于提高武器的综合性能具有重要意义。为探究DNTF对低熔点熔融载体炸药的影响,采用差示扫描量热法分析了DNTF与其他低熔点炸药之间的相容性,并测试了机械感度。利用Materials Studio计算了DNTF与其他低熔点炸药之间的相容性和内聚能密度。结果表明,DNTF与大多数低熔点炸药具有良好的相容性,熔铸形成的混合体系的峰值温度变化不明显。其中,DNTF与MTNP、TNT和DNAN的相容性最佳;与DFTNAN和DNP的相容性中等;与DNMT的相容性最差。感度测试结果表明,DNTF与TNT组合时机械感度降低最为显著。DFTNAN和MTNP比DNTF具有更好的稳定性,且能与DNTF产生较强的相互作用力。与DNTF混合的其他低熔点炸药的分子间作用力比DNTF低。与其他混合体系相比,DNTF/MTNP体系加热时发生相变所需能量最多,对热最不敏感。DNTF/DNMT体系的内聚能密度最低,对热最敏感。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/19d5/11357462/4334eb037858/molecules-29-03757-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/19d5/11357462/79d56f5da925/molecules-29-03757-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/19d5/11357462/3c089b208a30/molecules-29-03757-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/19d5/11357462/293b83ed1483/molecules-29-03757-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/19d5/11357462/854e761fd901/molecules-29-03757-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/19d5/11357462/31690c06876a/molecules-29-03757-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/19d5/11357462/4334eb037858/molecules-29-03757-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/19d5/11357462/79d56f5da925/molecules-29-03757-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/19d5/11357462/3c089b208a30/molecules-29-03757-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/19d5/11357462/293b83ed1483/molecules-29-03757-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/19d5/11357462/854e761fd901/molecules-29-03757-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/19d5/11357462/31690c06876a/molecules-29-03757-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/19d5/11357462/4334eb037858/molecules-29-03757-g006.jpg

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J Mol Model. 2023 May 5;29(6):169. doi: 10.1007/s00894-023-05577-6.
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Ab initio molecular dynamics study on the initial chemical events in nitramines: thermal decomposition of CL-20.硝胺初始化学事件的从头算分子动力学研究:六硝基六氮杂异伍兹烷的热分解
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