Morphology prediction of 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX) crystal in dimethyl sulfoxide (DMSO) solvent with different models using molecular dynamics simulation.

The interface interaction between DMSO solution and HMX crystal was simulated by molecular dynamics (MD) method, and the morphology of HMX in DMSO solvent was predicted through the occupancy model and attachment energy (AE) model. The intramolecular and intermolecular interactions in HMX crystals were dominated by O···H/H···O contacts, accounting for 63.0%. The S value and the adsorption position of DMSO on different crystal planes of HMX have been compared, which showed that (1 0 - 1) has a deep cavity for the adsorption of solvent molecules. The density of DMSO in the z direction of the different planes showed that (0 1 1) has the largest density peak and (0 2 0) has the smallest density peak. The DMSO solvent had an attraction effect with each crystal plane of HMX. The absolute value of Eint was sorted as follows: (1 1 0) > (1 0 1) > (0 2 0) > (1 0 - 1) > (0 1 1). The DMSO solvent affected the attachment energy of each crystal plane of HMX. In our simulation system, the prediction results of the occupancy model were the most consistent with the experimental values.