Molecular dynamics study of H 4 TTP crystal morphology

To understand the role of dimethyl sulfoxide (DMSO) on the crystal growth morphology of 2,3,5,6‐tetra(1H‐tetrazol‐5‐yl)pyrazine (H 4 TTP), the vacuum morphology of H 4 TTP crystal was predicted by the Bravais–Friedel–Donnay–Harker (BFDH) and the attachment energy (AE) models. The growth morphology of H 4 TTP in DMSO solvent was predicted using a modified AE model. The results show that the main growth surfaces of H 4 TTP in vacuum are (1 0 0), (0 0 2), (0 1 1), and (1 1 0) surfaces. Among them, (1 0 0) surface is the most important growth surface. (0 0 2) surface is the roughest crystal surface, while (1 1 0) surface is the flattest. (1 1 0) surface grows rapidly, and (1 0 0) surface has the greatest morphological importance. The analysis of radial distribution function shows that (1 0 0) surface has the strongest hydrogen bonding interactions in the interface between H 4 TTP and DMSO solvent.