Theoretical Prediction on Properties of 3,4-Bisnitrofurazanfuroxan (DNTF) Crystal and its Polymer Bonded Explosives (PBXs) Through Molecular Dynamics (MD) Simulation.
Autor: | Hang GY; Xi'an Research Institute of High-Tech, Shaanxi, Xi'an, 710025, China. 1910319052@qq.com., Lu C; Xi'an Research Institute of High-Tech, Shaanxi, Xi'an, 710025, China., Wang JT; Xi'an Research Institute of High-Tech, Shaanxi, Xi'an, 710025, China., Xue HJ; Xi'an Research Institute of High-Tech, Shaanxi, Xi'an, 710025, China., Wang T; Xi'an Research Institute of High-Tech, Shaanxi, Xi'an, 710025, China., Yu WL; Xi'an Research Institute of High-Tech, Shaanxi, Xi'an, 710025, China., Shen HM; Xi'an Research Institute of High-Tech, Shaanxi, Xi'an, 710025, China. |
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Jazyk: | angličtina |
Zdroj: | Journal of molecular modeling [J Mol Model] 2023 May 05; Vol. 29 (6), pp. 169. Date of Electronic Publication: 2023 May 05. |
DOI: | 10.1007/s00894-023-05577-6 |
Abstrakt: | Context: 3,4-Bisnitrofurazanfuroxan (DNTF) is a typical high energy density compound (HEDC), it has high crystal density and detonation parameters, but also high mechanical sensitivity. To decrease its mechanical sensitivity, the DNTF based polymer bonded explosives (PBXs) was designed. The pure DNTF crystal and PBXs models were established. The stability, sensitivity, detonation performance and mechanical properties of DNTF crystal and PBXs models were predicted. Results show that PBXs models containing fluorine rubber (F Methods: The properties of DNTF crystal and PBXs models were predicted through molecular dynamics (MD) method under Materials Studio 7.0 package. The MD simulation was performed with isothermal-constant volume (NVT) ensemble, and the force field was chosen as COMPASS force field. The temperature was set as 295 K, the time step was 1 fs and the total MD simulation time was 2 ns. (© 2023. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.) |
Databáze: | MEDLINE |
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