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 m.p. prediction of DNTF​/TNAZ eutectic compns. using a mol. dynamics simulations method. The m.ps. were detd. according to the variation of various parameters including sp. vol., free vol., diffusion coeff., sp. heat capacity and non-​bonded energy, and good agreements were obsd. from the comparison between calcd. values and prevenient exptl. data. The binding energies (Ebind) and radial distribution functions (RDFs) were also performed to explore the interactions between DNTF and TNAZ mols., and results reveal that a weak hydrogen bond from H of TNAZ and O of DNTF vanishes from solid to liq. 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 m.p. make the mixt. DNTF​/TNAZ (4​/6) a good candidate for melt cast explosives. In general, it is worth noting that mol. dynamics simulations provide a useful tool to understand the thermal properties of energetic eutectic compns.