Record Detail
Advanced SearchText
Computational study of the structure and properties of bicyclo[3.1.1] heptane derivatives for new high-energy density compounds with low impact sensitivity
To design new high-energy density compounds (HEDCs), a series of new bicyclo[2.2.1]heptane derivatives containing an aza
nitrogen atom and nitro substituent were designed and studied theoretically. The density, heat of sublimation and impact
sensitivity were estimated by electrostatic potential analysis of the molecular surface. Based on the designed isodesmic reaction,
and the reliable heat of formation (HOF) of the reference compounds, HOFs were calculated and compared at B3LYP/6-
311G(d,p) and B3P86/6-311G(d,p), respectively. The detonation performances, bond dissociation energies (BDE) and impact
sensitivity were calculated to evaluate the designed compounds. The calculated results show that the number of aza nitrogen
atoms and NO2 groups are two important factors for improving HOF, density and detonation properties. Thermal stability
generally decreases with increasing nitro groups. And the N–NO2 bond is the trigger bond for all designed compounds except
B8, whose trigger bond is C–NO2. Importantly, the BDE values are between 86.95 and 179.71 kJmol−1 and meet the requirement
for HEDCs. Detonation velocity and detonation pressure were found to be 5.77–9.65 km s−1 and 12.30-43.64 GPa, respectively.
After comprehensive consideration of thermal stability, impact sensitivity and detonation properties, A7, A8, B8, C8, D7, E7, F7
and G6 may be considered as potential HEDCs. Especially, A8, B8, C8, and D7 have better detonation properties than the famous
caged nitramine CL-20 (D = 9.40 km/s, P = 42.00GPa). Besides, all the designed potential HEDCs have reasonable impact
sensitivity.
File Attachment
Availability
EB00000002801K | Available |
Detail Information
Series Title |
-
|
---|---|
Call Number |
-
|
Publisher | : ., |
Collation |
-
|
Language | |
ISBN/ISSN |
-
|
Classification |
NONE
|
Content Type |
E-Jurnal
|
Media Type |
-
|
---|---|
Carrier Type |
-
|
Edition |
-
|
Subject(s) | |
Specific Detail Info |
-
|
Statement of Responsibility |
-
|
Other version/related
No other version available
OPAC
RECORD DETAIL
Back To Previous
Hari Lahir Pancasila: Ajang Mengenalkan Keragaman Suku Bangsa Budaya Indonesia
Universitas Jember menggelar Upacara Bendera Peringatan Hari Lahir Pancasila 1 Juni 2024. Upacara kali ini memiliki konsep yang berbeda dari tahun sebelumnya. Jika pada tahun sebelumnya hanya jajaran pimpinan yang menggunakan pakaian adat, namun tahun ini Mahasiwa, Dosen ...
GELORA: Literasi Lingkungan, Mewarnai Masa Depan
Kegiatan Studi Literasi Eksternal hasil kolaborasi UPA Perpustakaan Universitas Jember kembali digelar pada tanggal 21-22 Juni 2024. Studi Literasi Eksternal kali ini menggunakan istilah yang berbeda yaitu GELORA (Gerakan Literasi dan Donasi Buku). Kegiatan Literasi yang berbentuk ...
BENGKEL SASTRA: MENGASAH BAKAT KEPENULISAN PUISI SANTRI JEMBER
Selasa (28/5), Santri se-Kabupaten Jember melakukan Library Tour di UPA Perpustakaan Universitas Jember. Kegiatan ini termasuk dalam serangkaian acara Bengkel Sastra yang dilaksanakan oleh Balai Bahasa Provinsi Jawa Timur. Kegiatan Bengkel Sastra dengan Tema “Penulisan Puisi Bagi Santri ...