A New Answer to an Old Puzzle: A Revisited Study of Tetrazino-Tetrazine 1,3,6,8-Tetraoxide (TTTO) Density Prediction

We give a new answer to the old puzzle of crystal density of TTTO (tetrazino-tetrazine 1,3,6,8-tetraoxide) and its isomer via tailor-made polarizable force fields, an evolutionary algorithm, and ab initio molecular dynamics simulation. The densities are predicted to be over 2.0 g/cm3, making them still the "holy grail" of CHON-based energetic materials.