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

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.