Molecular dynamics study of H4TTP 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 (H4TTP), the vacuum morphology of H4TTP crystal was predicted by the Bravais-Friedel-Donnay-Harker (BFDH) and the attachment energy (AE) models. The growth morphology of H4TTP in DMSO solvent was predicted using a modified AE model. The results show that the main growth surfaces of H4TTP 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 H4TTP and DMSO solvent.