Spectroscopic and thermal studies on 1,4,5,8-tetranitro tetraaza decalin (TNAD)

Prabhakaran, K.; Bhide, N. M.; Kurian, Elizabeth

doi:10.1016/0040-6031(95)90704-1

Cited by 18 publications

(8 citation statements)

References 16 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…Consequently, we can deduce that the NONO 2 bond is the reaction center of the energetic crystal TNAD, that is, the NONO 2 bond is the trigger bond in the thermolysis of TNAD. This is consistent with previous studies on the thermal decomposition of TNAD that the NONO 2 bond fission reaction is energetically favorable [7,9].…”

Section: Band Structure and Density Of Statessupporting

confidence: 91%

Periodic DFT investigation on the structure and properties of TNAD crystal

Qiu

Lin²,

et al. 2009

Int J of Quantum Chemistry

View full text Add to dashboard Cite

Density function theory calculations were performed at the GGA/PW91, GGA/PBE, and LDA/CA-PZ levels to study the structures and properties of the crystalline TNAD (trans-1,4,5,8-tetranitrotetraazadecalin). The relaxed crystal structure compares well with the experimental data. Analysis on the band structures shows that the frontier energy bands are generally quite flat, and the energy gap between the highest occupied crystal orbital and the lowest unoccupied crystal orbital is about 3.4 eV, indicating that the crystal is an electrical insulator. All the atoms of TNAD make up both the lower and the higher energy bands. The projection of density of state demonstrates that the NONO 2 bond is the most reactive region of the material. The lattice energy is predicted to be Ϫ155.13 kJ/mol at the LDA/CA-PZ level, consistent with the previous studies, whereas it is underestimated by the GGA/PW91 (Ϫ70.41 kJ/ mol) and GGA/PBE (Ϫ74.33 kJ/mol). The optical properties under ambient condition were investigated, including dielectric function, absorption coefficient, and reflectivity. The calculated absorption spectra show a number of absorption peaks in the fundamental absorption region, which are believed to be associated with different exciton states. And the reflectivity spectra are mainly composed of four peak structures,

show abstract

Section: Band Structure and Density Of Statessupporting

confidence: 91%

Periodic DFT investigation on the structure and properties of TNAD crystal

Qiu

Lin²,

et al. 2009

Int J of Quantum Chemistry

View full text Add to dashboard Cite

show abstract

“…This suggests that rupture of the side N-NO 2 bond is the initial step in the thermolysis or explosion of the title compounds, which agrees well with the previous experimental studies. 6,9,13 Also noteworthy is that it is consistent with the conclusion drawn from the bonding overlap populations (Table 3) that the N-NO 2 bond is more fragile than other bonds in the title molecules and will rupture initially in their thermal decompositions. This further gives powerful support to the "PSBO".…”

Section: Bond Dissociation Energysupporting

confidence: 84%

“…5 It was reported to melt in 232-234 ℃ and decompose only above 220 ℃ according to the thermogravimetry (TG) and differential thermal analysis (DTA). 6 The measured impact sensitivity h 50% (in terms of the height from which a falling 2.5 kg weight will cause detonation 50% of the time) is 35 cm, comparable to the values of 25-28 cm for RDX (1,3,5-trinitro-1,3,5-triazocyclohexane) and 18-26 cm for HMX (1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane) that are among the most effective and widely-used explosives and monopropellants. 7 So it appears to be the future candidate to compete with the currently used HEDM.…”

Section: Introductionmentioning

confidence: 97%

Theoretical Studies on Thermolysis Mechanism and Stability of trans‐1,4,5,8‐Tetranitro‐1,4,5,8‐tetraazadecalin Isomers

Qiu

Gong

Xiao³

2008

Chin. J. Chem.

View full text Add to dashboard Cite

A systematic study on the thermolysis mechanism and stability of a series of energetic cyclic nitramines, trans-1,4,5,8-tetranitro-1,4,5,8-tetraazadecalin isomers, was performed by density functional theory (DFT) and semiempirical molecular orbital (MO) calculations. Bond dissociation energies (BDE) and activation energies (E a ) of the thermolysis processes were computed at the B3LYP/6-31G** and PM3 levels, respectively. The effect of nitroamino groups on the thermal stability and pyrolysis mechanism of the title compounds was evaluated by the BDE and E a . The correlations among BDE, E a , bond overlap populations, energies of the frontier orbitals, and energy gaps were examined in detail. The results indicate that thermal stabilities and decomposition mechanisms of the title compounds derived from the BDE, E a and static electronic parameters are basically consistent. Homolysis of the N-NO 2 bond is the initial step in the thermolysis of the title compounds, the meta-isomers are more stable than the para-isomers, and the ortho-isomers are the most sensitive.

show abstract

“…As diferenças observadas poderiam estar relacionadas a interferências produzidas pelo próprio aparelho, ou ainda a possíveis reações secundárias ocorridas durante o processo de termólise. Os autoresnamento de amostras energéticas, onde a amostra é decomposta termicamente e os gases formados ficam armazenados, sendo identificados por análise espectroscópica 18 . Entretanto, este método de coleta dos produtos de combustão, apesar de apresentar boa reprodutibilidade, não propicia a exatidão necessária ao ajuste de modelos que representem os mecanismos relativos à termólise do composto em estudo.…”

Section: Estudo Cinético Do Comportamento Térmico De Materiais Energéunclassified

Análise térmica aplicada ao estudo de materiais energéticos

Andrade¹,

Iha²,

Rocco³

et al. 2007

Quím. Nova

View full text Add to dashboard Cite

Recebido em 15/3/06; aceito em 18/10/06; publicado na web em 27/4/07 THERMAL ANALYSIS APPLIED TO THE STUDY OF ENERGETIC MATERIALS. This paper shows different aspects related to the application of different thermal analysis techniques in the study of energetic materials. The criteria used to choose the best technique and an exact approach to adjust the experimental data with a proper model are here discussed. The paper shows how to use the different thermal analysis results to help develop new compounds, to study the stability of some energetic materials and their compatibility, and the conditions necessary for a secure storing environment.Keywords: thermal analysis; energetic material; propellants. INTRODUÇÃOMateriais energéticos são utilizados tanto na área civil como militar; compostos como nitroglicerina, pólvora negra e nitrocelulose estão entre os mais utilizados ao longo das últimas décadas. Entre as propriedades características destes compostos e/ou formulações, pode-se destacar a capacidade de liberarem grande quantidade de energia em curto espaço de tempo, quando expostos a estímulo tér-mico, elétrico ou em decorrência de um impacto. Em virtude destas características, inúmeros programas de pesquisa vêm sendo desenvolvidos, tendo como enfoque o aumento da performance destes materiais em tais propriedades 1 . As diversas técnicas termoanalíticas 2 utilizadas isoladamente ou em conjunto com outras técnicas, tais como espectroscopia no Infravermelho (IR), espectroscopia de massas (MS), cromatografia gasosa (CG) ou cromatografia líquida de alta eficiência (CLAE) vêm demonstrando serem ferramentas importantes no estudo dos materiais energéticos. A análise térmica diferencial (DTA), a calorimetria exploratória diferencial (DSC) e a termogravimetria (TG) podem ser utilizadas, por ex., na compreensão dos mecanismos físico-químicos relativos a processos de decomposição térmica 3 ou no estudo e desenvolvimento de novos compostos 4 , entre outros. Neste trabalho, é apresentada uma discussão sobre a aplicação das técnicas termoanalíticas ao estudo de compostos altamente energéticos. São discutidas diferentes condições necessárias ao desenvolvimento de estudos experimentais e apresentados diversos exemplos de aplicações da termoanálise a materiais energéticos. ESTUDO CINÉTICO DO COMPORTAMENTO TÉRMICO DE MATERIAIS ENERGÉTICOS VIA ANÁLISE TÉRMICANas últimas décadas, as técnicas termoanalíticas têm sido amplamente utilizadas para estudo de materiais energéticos 5 . São empregadas principalmente para obtenção de dados referentes à cinética de degradação térmica de diferentes formulações 6 . Os parâmetros desejados são obtidos a partir das curvas TG ou DSC, ou ainda, por microcalorimetria. A busca de tais informações tem como objetivo o aperfeiçoamento e o desenvolvimento de novos materiais. Além disso, os diversos estudos realizados permitem encontrar as condições mais adequadas para processos de estocagem, para o desenvolvimento de novos estabilizantes que retardem processos de degradação oxidativa e/ou térmica, além da...

show abstract

Spectroscopic and thermal studies on 1,4,5,8-tetranitro tetraaza decalin (TNAD)

Cited by 18 publications

References 16 publications

Periodic DFT investigation on the structure and properties of TNAD crystal

Periodic DFT investigation on the structure and properties of TNAD crystal

Theoretical Studies on Thermolysis Mechanism and Stability of trans‐1,4,5,8‐Tetranitro‐1,4,5,8‐tetraazadecalin Isomers

Análise térmica aplicada ao estudo de materiais energéticos

Contact Info

Product

Resources

About