Molecular dynamics study of H4TTP crystal morphology

摘要

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.