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

A 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 E_satt 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.

KEYWORDS:

• Modified attachment energy
• morphology
• TATB