Prediction of crystal morphology of 1,3,5-triamino-2,4,6-trinitrobenzene in dimethyl sulfoxide via modified attachment energy modeling and its experimental validation

Abstract

ABSTRACTA new computational method was established to investigate the solvent effects on the crystal morphology of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB). The modified attachment energy (MAE) method was applied on TATB in dimethyl sulfoxide (DMSO). This MAE Esatt method accounting for the attachment energy effect of the solvent was proposed to replace the vacuum attachment energy using the solvent-crystal interaction energies. In our simulation study, TATB crystals in DMSO grew into a hexagonal-flake structure and are in good agreement with the experimental data.