Desensitization of TNAZ via Molecular Structure Modification and Explosive Properties - A DFT Study

Date

2012-01-01

Author

Türker, Burhan Lemi
Varis, Serhat

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

153
views

0
downloads

TNAZ (1,3,3-trinitroazetidine) is a highly nitrated four membered nitrogen heterocyclic ring with greater performance when compared to melt castable explosive, TNT (trinitrotoluene). Desensitization of explosives is a significant area in military use. One current method is to use additives and coatings for explosives, as in the case of RDX. Another tactic would be to attempt small molecular level chemical changes in the explosive that bring the expected decrease in sensitivity without noteworthy loss in performance. TNAZ has three nitro groups. We thought that conversion of the nitro groups to nitroso and amine groups may decrease the sensitivity. We have correlated the bond dissociation energies with sensitivity and h50 values obtained from Keshavarz relations. We have also investigated chemical hardness and Mulliken electronegativities employing the frontier molecular orbitals. Furthermore, the explosive properties, i.e. detonation velocity (D), and detonation pressure (P) have been questioned by using both Kamlet-Jacobs equations and Keshavarz relations. Detonation products and power index values have also been calculated. We have proved that molecular modification is an operative method in desensitization of TNAZ.

Subject Keywords

TNAZ, Desensitization, Structural molecular modification, Kamlet-Jacobs equation

URI

https://hdl.handle.net/11511/55865

Journal

ACTA CHIMICA SLOVENICA

Collections

Department of Chemistry, Article

Suggestions

OpenMETU
Core

Self-reporting and self-regulating liquid crystals Kim, Young-Ki; Wang, Xiaoguang; Mondkar, Pranati; Büküşoğlu, Emre; Abbott, Nicholas L. (Springer Science and Business Media LLC, 2018-05-24) Liquid crystals (LCs) are anisotropic fluids that combine the long-range order of crystals with the mobility of liquids(1,2). This combination of properties has been widely used to create reconfigurable materials that optically report information about their environment, such as changes in electric fields (smart-phone displays)(3), temperature (thermometers)(4) or mechanical shear(5), and the arrival of chemical and biological stimuli (sensors)(6,7). An unmet need exists, however, for responsive materials t...
alpha ' formation kinetics and radiation induced segregation in neutron irradiated 14YWT nanostructured ferritic alloys Aydoğan Güngör, Eda; March, K.; El-Atwani, O.; Krumwiede, D. L.; Hosemann, P.; Saleh, T.; Maloy, S. A. (Springer Science and Business Media LLC, 2019-06-01) Nanostructured ferritic alloys are considered as candidates for structural components in advanced nuclear reactors due to a high density of nano-oxides (NOs) and ultrafine grain sizes. However, bimodal grain size distribution results in inhomogeneous NO distribution, or vice versa. Here, we report that density of NOs in small grains (2 mu m) before and after irradiation. After 6 dpa neutron irradiation at 385-430 degrees C, alpha' precipitation has been observed in these alloys; however, their size and numb...
In situ atom trapping of Bi on W-coated slotted quartz tube flame atomic absorption spectrometry and interference studies KILINÇ, ERSİN; BAKIRDERE, Sezgin; AYDIN, FIRAT; Ataman, Osman Yavuz (2013-11-01) Analytical performances of metal coated slotted quartz tube flame atomic absorption spectrometry (SQT-FAAS) and slotted quartz tube in situ atom trapping flame atomic absorption spectrometry (SQT-AT-FAAS) systems were evaluated for determination of Bi. Non-volatile elements such as Mo, Zr, W and Ta were tried as coating materials. It was observed that W-coated SQT gave the best sensitivity for the determination of Bi for SQT-FAAS and SQT-AT-FMS. The parameters for W-coated SQT-FAAS and W-coated SQT-AT-FAAS ...
Isotropic-Kinematic Cyclic Hardening Characteristics of Plate Steels Shakeri, Ashkan (Springer Science and Business Media LLC, 2017-03-01) Cyclic hardening of metals is considered as one of the most important features that affects extremely the hysteresis behavior of steel structures. One approach to study this characteristic is dividing it into two components, including isotropic hardening and kinematic hardening, and defining any of these components for any type of metals by calibrated data obtained from experiments. However, the lack of these calibrated data on metals, restricts this approach. Therefore, in this paper the isotropic and kine...
Microstructure characteristics in Al-C system after mechanical alloying and high temperature treatment BOSTAN, B; Özdemir, Ataman; Kalkanlı, Ali (2004-03-01) In this work elemental powders of Al and 2 wt-% graphite were mechanically alloyed in a high energy horizontal attritor under purified argon atmosphere for 0.5-2 h. Powder mixes were then cold pressed at 1200 MPa and sintered at 550degreesC for between 2-32 It under the same protective atmosphere. Structural evolution was characterised by X-ray diffraction, scanning electron microscopy and transmission electron microscopy techniques. Results revealed that mechanical alloying was very effective in pulverisin...

Citation Formats

B. L. Türker and S. Varis, “Desensitization of TNAZ via Molecular Structure Modification and Explosive Properties - A DFT Study,” ACTA CHIMICA SLOVENICA, pp. 749–759, 2012, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/55865.