Comparative study of melting points of 3, 4-bis(3-nitrofurazan-4-yl)furoxan (DNTF)/1, 3, 3-trinitroazetidine (TNAZ) eutectic compositions using molecular dynamic simulations. Issue 64 (21st June 2016)

• Record Type: Journal Article
• Authors: Liu, Ning; Zeman, Svatopluk; Shu, Yuan-jie; Wu, Zong-kai; Wang, Bo-zhou; Yin, Shi-wei
• Is Part Of: RSC advances. Volume 6:Issue 64(2016)
• Page Start: 59141
• Page End: 59149
• Publication Date: 2016-06-21
• Subjects: Chemistry -- Periodicals; 540.5
• DOI: 10.1039/c6ra12041e
• Languages: English
• ISSNs: 2046-2069

Abstract

Abstract : The melting points of 3, 4-bis(3-nitrofurazan-4-yl)furoxan/1, 3, 3-trinitroazetidine eutectic compositions are precisely predicted by molecular dynamics simulation with different methods. Abstract : 3, 4-Bis(3-nitrofurazan-4-yl)furoxan (DNTF) and 1, 3, 3-trinitroazetidine (TNAZ) have been widely investigated as important candidate components in melt cast explosives. This paper presents a study of melting point prediction of DNTF/TNAZ eutectic compositions using a molecular dynamics simulations method. The melting points were determined according to the variation of various parameters including specific volume, free volume, diffusion coefficient, specific heat capacity and non-bonded energy, and good agreements were observed from the comparison between calculated values and prevenient experimental data. The binding energies ( E bind ) and radial distribution functions (RDFs) were also performed to explore the interactions between DNTF and TNAZ molecules, and results reveal that a weak hydrogen bond from H of TNAZ and O of DNTF vanishes from solid to liquid phase. The detonation performances of DNTF/TNAZ eutectic were also discussed by comparing with other common castable explosives. Results show that the high performance and low melting point make the mixture DNTF/TNAZ (4/6) a good candidate for melt cast explosives. In general, it is worth noting that molecular dynamics simulations provide a useful tool to understand the thermal properties of energetic eutectic compositions.