Numerical prediction of steady-state detonation properties of condensed-phase explosives

Date

2009-12-30

Author

Cengiz, F.
Ulaş, Abdullah

Metadata

Show full item record

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

Item Usage Stats

327
views

0
downloads

Within the scope of this study, a computer code named BARUT-X has been developed to calculate the detonation properties of C-H-N-O based condensed-phase explosives using the Chapman-Jouguet (C-J) theory. Determination of the detonation properties is performed in chemical equilibrium and steady-state conditions. Unlike other codes in the literature which use steepest descent optimization method, BARUT-X uses a nonlinear optimization code based on Generalized Reduced Gradient algorithm to compute the equilibrium composition of the detonation products. This optimization code provides a higher level of robustness of the solutions and global optimum determination efficiency. The Becker-Kistiakowsky-Wilson's (BKW) equation of state (EOS) is applied to the high-density gaseous detonation products at high pressures. BARUT-X uses RDX, TNT, BKWR, and BKWN set of constants in the BKW EOS. In addition, the Cowan-Fickett's EOS is applied for the compressible solid carbon in the detonation products. The calculated detonation properties for several condensed-phase explosives by BARUT-X have been compared with those computed by EXPLO5 and FORTRAN BKW codes as well as the experimental data in terms of detonation velocity and detonation pressure. Satisfactory agreement is obtained from these comparisons.

Subject Keywords

Environmental Engineering, Waste Management and Disposal, Pollution, Health, Toxicology and Mutagenesis, Environmental Chemistry

URI

https://hdl.handle.net/11511/35779

Journal

JOURNAL OF HAZARDOUS MATERIALS

DOI

https://doi.org/10.1016/j.jhazmat.2009.08.038

Collections

Department of Mechanical Engineering, Article

Suggestions

OpenMETU
Core

Quantum chemical treatment of cyanogen azide and its univalent and divalent ionic forms Türker, Burhan Lemi; Atalar, Taner (Elsevier BV, 2008-05-30) An explosive material, cyanogen azide (CN4) and its univalent and divalent anionic and cationic forms have been studied quantum chemically by using different theoretical approaches. In this study, the structures considered have been screened for their relative stabilities. Also, they have been investigated whether the charged forms play a role in the usual explosion process or any electrical charging during storage cause explosion. Various quantum chemical properties are obtained and discussed. It has been ...
Quantum chemical study on 5-nitro-2,4-dihydro-3H-1,2,4-triazol-3-one (NTO) and some of its constitutional isomers Türker, Burhan Lemi; Atalar, Taner (Elsevier BV, 2006-10-11) Presently, certain isomeric compounds of NTO and their tautomers have been investigated by performing density functional theory (DFT) calculations at B3LYP/6-31G(d,p) and ROB3P86/6-311G(d,p) levels and also ab initio calculations at RHF/6-311G(d,p) level. The optimized geometries, vibrational frequencies, electronic structures and some thermodynamical values for the presently considered NTO isomers have been obtained in their ground states. Also, detonation performances were evaluated by the Kammlet-Jacobs ...
A theoretical study on vomitoxin and its tautomers Türker, Burhan Lemi; Guemues, Selcuk (Elsevier BV, 2009-04-15) In the present work, the structural and electronic properties of vomitoxin (deoxynivalenol, a mycotoxin) and all of its possible tautomers have been investigated by the application of B3LYP/6-31 G(d,p) type quantum chemical calculations. According to the results of the calculations, tautomer V-4 has been found to be the most stable one among all the structures both in the gas and aqueous phases. The calculations also indicated that, vomitoxin and V-2 possess the deepest and the highest lying HOMO levels, re...
Tunneling effect and impact sensitivity of certain explosives Türker, Burhan Lemi (Elsevier BV, 2009-09-30) Certain set of benzenoid nitro compounds are considered for DFT calculations at the level of B3LYP/631G(d). The output data are statistically analyzed in order to get some correlations between the various quantum chemical properties and the impact sensitivities of the compounds considered. Two regression equations are given. All the analyses indicate that the impact sensitivity values of these structures are highly dependent on the lowest unoccupied molecular orbital energy and partially dependent on the hi...
Catalytic combustion of ethyl acetate GÜRMEN ÖZÇELİK, TUĞBA; Atalay, Sueheyda; Alpay, Erden (Elsevier BV, 2007-01-01) The catalytic combustion of ethyl acetate over prepared metal oxide catalysts was investigated. CeO, Co2O3, Mn2O3, Cr2O3, and CeO-Co2O3 catalysts were prepared on monolith supports and they were tested. Before conducting the catalyst experiments, we searched for the homogeneous gas phase combustion reaction of ethylacetate. According to the homogeneous phase experimental results, 45% of ethylacetate was converted at the maximum reactor temperature tested (350 degrees C). All the prepared catalysts were test...

Citation Formats

F. Cengiz and A. Ulaş, “Numerical prediction of steady-state detonation properties of condensed-phase explosives,” JOURNAL OF HAZARDOUS MATERIALS, pp. 1646–1651, 2009, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/35779.