A Novel Correlation for Predicting the Density of Tetrazole–N-oxide Salts as Green Energetic Materials through Their Molecular Structure

Zohari, Narges; Bajestani, I. R.

doi:10.22211/cejem/94882

Cited by 7 publications

(6 citation statements)

References 47 publications

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“… It can predict only % f Trauzl,TNT and % f ballistic mortar,TNT of energetic compounds with general formula C a H b N c O d . It can be used only for macroscale energetic compounds because nanoscale energetic compounds have different properties with respect to macroscale . For those energetic compounds containing unfamiliar molecular moieties, e.g. −C(NO 2 ) 3 , the predicted values of % f Trauzl,TNT and % f ballistic mortar,TNT may be different.…”

Section: Resultsmentioning

confidence: 99%

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Recent Developments for Prediction of Power of Aromatic and Non‐Aromatic Energetic Materials along with a Novel Computer Code for Prediction of Their Power

Keshavarz

Azarniamehraban

Atabak

et al. 2016

Propellants Explo Pyrotec

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The explosive power or strength of an energetic material shows its capacity for doing useful work. This work reviews recent developments for prediction of power of energetic compounds. A new user‐friendly computer code is also introduced to predict the relative power of a desired energetic compound as compared to 2,4,6‐trinitrotoluene (TNT). It is based on the best available methods, which can be used for different types of energetic compounds including nitroaromatics, nitroaliphatics, nitramines, and nitrate esters. The computed relative powers are consistent with the measured data for some new materials containing complex molecular structures.

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Section: Resultsmentioning

confidence: 99%

“…It can be used only for macroscale energetic compounds because nanoscale energetic compounds have different properties with respect to macroscale .…”

Section: Resultsmentioning

confidence: 99%

Recent Developments for Prediction of Power of Aromatic and Non‐Aromatic Energetic Materials along with a Novel Computer Code for Prediction of Their Power

Keshavarz

Azarniamehraban

Atabak

et al. 2016

Propellants Explo Pyrotec

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show abstract

“…The computer code EMDB_1.0 [13] uses suitable QSPR methods for the calculation of densities of ionic molecular energetic materials. A simple model was also introduced for predicting the density of tetrazole N‐oxide salts using molecular structure descriptors, which has the following form [33]:

true ρ = 1.514 - 0.047 a - 0.025 b + 0.028 c + 0.073 d - 0.039 n_{H_{2} O} + 0.075 T E T + 0.172 ρ^{+} - 0.118 ρ^{-}

…”

Section: Different Methods For Predicting Densities Of Energetic Ionimentioning

confidence: 99%

“…where

n_{H_{2} O}

is the number of the H 2 O molecules in the crystal of the salt; the values of parameter TET are 1.0 and zero for tetrazole salts containing 1‐N‐oxide and 2‐N‐oxide fragment, respectively;

ρ^{+}

and

ρ^{-}

are the positive and negative non‐additive structural parameters, which have been defined elsewhere [33].…”

Section: Different Methods For Predicting Densities Of Energetic Ionimentioning

confidence: 99%

Assessment of Recent Researches for Reliable Prediction of Density of Organic Compounds as well as Ionic Liquids and Salts Containing Energetic Groups at Room Temperature

Keshavarz

Makvandi

2020

Propellants Explo Pyrotec

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Organic and ionic compounds containing energetic groups have wide applications in industries because they can release their stored chemical energy upon external stimuli. Many different methods have been developed in recent years for reliable prediction of the densities of these compounds at room temperature because their detonation performance depends strongly on density. This work reviews the best available predictive models for important classes of energetic organic and ionic compounds that reduce the high costs of synthesis and development of the new proposed compounds. The advantages and limitations of different methods are discussed and compared for different kinds of neutral and ionic energetic compounds. Among different approaches, quantum‐chemical methods based on molecular surface electrostatic potential (MESP) and quantitative structure‐property relationship (QSPR) approaches are attractive for scientists and industries in recent years because they can be applied for a wide range of various types of compounds. For 25 neutral energetic organic compounds and 11 energetic ionic compounds where the percentages of deviations of the outputs of quantum‐chemical MESP‐based methods are large, it is shown that the outputs of the best available QSPR methods, which were embedded in new computer code (EMDB_1.0), are more accurate.

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“…7,8 However, the contradiction between energy density and sensitivity for traditional EMs has existed for a long time, i.e., powerful EMs are mostly not safe. [9][10][11] Of late, cocrystallization has appeared as an efficient method to address the contradiction to some extent. By combining two or more different molecules through noncovalent interactions, cocrystallization aims to achieve explosives with desirable detonation performance, nice stability and improved mechanical properties.…”

Section: Introductionmentioning

confidence: 99%

Comparative studies on structure, sensitivity and mechanical properties of CL-20/DNDAP cocrystal and composite by molecular dynamics simulation

Duan¹,

Shu²,

Liu³

et al. 2018

RSC Adv.

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Moleculardynamics simulation was performed on 2,4,6,8,10,4,6,8,10,, 2,4-dinitro-2,4-diazapentane (DNDAP), and CL-20/DNDAP cocrystal and composite under COMPASS force field at different temperatures. The binding energy (E bind ), radial distribution function (RDF), trigger bond length, cohesive energy density (CED) and mechanical properties were studied and compared. The results show that the binding energy of the cocrystal is evidently higher than that of the composite at the same temperature. RDF analysis reveals that hydrogen bonds and vdW forces between CL-20 and DNDAP exist in both CL-20/DNDAP cocrystal and composite, and the interactions in the cocrystal are stronger than those in the composite. The maximum trigger bond length decreases in the order 3-CL-20 > CL-20/DNDAP composite > CL-20/DNDAP cocrystal. Moreover, the rigidity and stiffness of the cocrystal and composite decrease compared to that of CL-20, while the ductility and elasticity are better than that of the two pure components. These results demonstrate that CL-20/DNDAP cocrystal might be very promising in explosive applications.

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A Novel Correlation for Predicting the Density of Tetrazole–N-oxide Salts as Green Energetic Materials through Their Molecular Structure

Abstract: Article is available under the Creative Commons Attribution-Noncommercial-NoDerivs 3.0 license CC BY-NC-ND 3.0.

Cited by 7 publications

References 47 publications

Recent Developments for Prediction of Power of Aromatic and Non‐Aromatic Energetic Materials along with a Novel Computer Code for Prediction of Their Power

Recent Developments for Prediction of Power of Aromatic and Non‐Aromatic Energetic Materials along with a Novel Computer Code for Prediction of Their Power

Assessment of Recent Researches for Reliable Prediction of Density of Organic Compounds as well as Ionic Liquids and Salts Containing Energetic Groups at Room Temperature

Comparative studies on structure, sensitivity and mechanical properties of CL-20/DNDAP cocrystal and composite by molecular dynamics simulation

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