Computational assessment of several hydrogen-free high energy compounds |
| |
| Affiliation: | 1. Institute of Chemical Materials, China Academy of Engineering Physics (CAEP), Mianyang 621900, PR China;2. China Academy of Engineering Physics (CAEP), Mianyang 621900, PR China;1. Department of Applied Biological Chemistry, Faculty of Agriculture, Kindai University, 3327-204 Nakamachi, Nara 631-8505, Japan;2. Graduate School of Life and Environmental Sciences, Osaka Prefecture University, 1-1 Gakuen-chou, Naka-ku, Sakai, Osaka 599-8531, Japan;3. UCL Respiratory, Division of Medicine, University College London, The Rayne Building, 5 University Street, London WC1E 6JF, UK;1. Department of Molecular Genetics, Groningen Biomolecular Sciences and Biotechnology Institute, Nijenborgh 7, 9747 AG Groningen, the Netherlands;1. Chemistry Faculty and Research Institute for Physical Chemical Problems, Belarusian State University, Leningradskaya 14, 220030 Minsk, Belarus;2. Department of Physical Chemistry, University of Rostock, Dr-Lorenz-Weg. 1, 18059 Rostock, Germany;3. Department of Physical Chemistry, Kazan Federal University, Kremlevskaya str. 18, 420008 Kazan, Russia |
| |
| Abstract: | Tetrazino-tetrazine-tetraoxide (TTTO) is an attractive high energy compound, but unfortunately, it is not yet experimentally synthesized so far. Isomerization of TTTO leads to its five isomers, bond-separation energies were empolyed to compare the global stability of six compounds, it is found that isomer 1 has the highest bond-separation energy (1204.6 kJ/mol), compared with TTTO (1151.2 kJ/mol); thermodynamic properties of six compounds were theoretically calculated, including standard formation enthalpies (solid and gaseous), standard fusion enthalpies, standard vaporation enthalpies, standard sublimation enthalpies, lattice energies and normal melting points, normal boiling points; their detonation performances were also computed, including detonation heat (Q, cal/g), detonation velocity (D, km/s), detonation pressure (P, GPa) and impact sensitivity (h50, cm), compared with TTTO (Q = 1311.01 J/g, D = 9.228 km/s, P = 40.556 GPa, h50 = 12.7 cm), isomer 5 exhibites better detonation performances (Q = 1523.74 J/g, D = 9.389 km/s, P = 41.329 GPa, h50 = 28.4 cm). |
| |
| Keywords: | Isomerization Bond-separation energy Molecular electrostatic potentials Thermodynamic property Detonation performance |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
