Crystal morphology of 3,4-bis(3-nitrofurazan-4-yl)furoxan (DNTF) in a solvent system: molecular dynamics simulation and sensitivity study

Abstract

Herein, the attachment energy (AE) model was employed to study the growth morphology of 3,4-bis(3-nitrofurazan-4-yl)furoxan (DNTF) under vacuum and solvent conditions by molecular dynamics simulation. The DNTF crystals were cultivated in H2O/acetic acid (AcOH) and H2O/EtOH solvents by natural cooling. The calculated results show that the (0 1 1) and (0 0 1) faces have large morphological importance in these two solvent systems, and the predicted DNTF morphologies agree qualitatively with those of the observed experimental results. Radial distribution function (RDF) and diffusion coefficient analyses were performed to explore the adsorption and diffusion behaviors of solvent molecules on DNTF surfaces. Furthermore, the impact and friction sensitivities of different crystal morphologies of DNTF were also tested and discussed. Results suggest that crystal morphology is an important impact factor for controlling the sensitivity of explosives.