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

We give a new answer to the old puzzle of crystal density\nof TTTO\n(tetrazino-tetrazine 1,3,6,8-tetraoxide) and its isomer via tailor-made\npolarizable force fields, an evolutionary algorithm, and <i>ab\ninitio</i> molecular dynamics simulation. The densities are predicted\nto be over 2.0 g/cm<sup>3</sup>, making them still the “holy\ngrail” of CHON-based energetic materials.

Publication Details

Journal
Figshare
Published
2024-08-08
DOI
https://doi.org/10.1021/acs.cgd.4c00950.s001
Primary Topic
Energetic Materials and Combustion
Type
article
Field-Weighted Citation Impact
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article

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

Figshare
Energetic Materials and Combustion
article

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

article en

Abstract

We give a new answer to the old puzzle of crystal density\nof TTTO\n(tetrazino-tetrazine 1,3,6,8-tetraoxide) and its isomer via tailor-made\npolarizable force fields, an evolutionary algorithm, and <i>ab\ninitio</i> molecular dynamics simulation. The densities are predicted\nto be over 2.0 g/cm<sup>3</sup>, making them still the “holy\ngrail” of CHON-based energetic materials.

Figshare
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Energetic Materials and Combustion
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A New Answer to\nan Old Puzzle: A Revisited Study of\nTetrazino-Tetrazine 1,3,6,8-Tetraoxide (TTTO) Density Prediction · Figshare (2024) | TGRS Research Map | TGRS