Reliable method for safety assessment of melting points of energetic compounds

Hamadanian, Masood; Keshavarz, Mohammad Hossein; Nazari, Behzad; Mohebbi, Mostafa

doi:10.1016/j.psep.2016.06.025

Cited by 9 publications

(3 citation statements)

References 54 publications

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“…Here, we choose a computer algorithm suggested by Keshavarz et al [46] [46]. As a contrast, the HOFs, density and melting point of furazanyl ethers were also calculated by an empirical method proposed by Keshavarz et al [47][48][49]. Table 1 lists the total energies, zero-point energies and thermal corrections for 19 reference compounds involved in the isodesmic reactions.…”

Section: Computational Detailsmentioning

confidence: 99%

ComparativeTheoretical Investigation on Energetic Substituted Furazanyl Ethers

Liu¹,

Wang²,

Shu³

et al. 2018

Cent. Eur. J. Energ. Mater.

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Furazanyl ether has great potential to be an important candidate as a casting explosive and energetic plasticizer. The density functional theory (DFT) method was used to investigate the heats of formation (HOFs), molecular stability, detonation performance and melting point of a series of substituted furazanyl ethers at B3LYP/6-311G(d,p) level. The results show that the introduction of-N3 or-N(O)=N-groups significantly improves the HOFs values of the derivatives. The bond dissociation energies (BDEs) were analyzed, showing that the NO bond in the furazan ring is the weakest for most compounds and the ring is vulnerable to cleavage in thermal decomposition. The calculation of density, detonation velocities and detonation pressures suggests that the substitution of-NF2,-CF(NO2)2, furoxan or-N(O)=N-group is an effective method for enhancing their detonation performance. The melting points were determined according to the variation of specific heat capacity, and good estimates were obtained in comparison with the available experimental data. Taking into account the detonation performance and melting point, four compounds are favoured for application in melt cast explosive or energetic plasticizers.

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Section: Computational Detailsmentioning

confidence: 99%

ComparativeTheoretical Investigation on Energetic Substituted Furazanyl Ethers

Liu¹,

Wang²,

Shu³

et al. 2018

Cent. Eur. J. Energ. Mater.

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“…Improving safety is one of the important challenges in the chemical industries. A significant portion of the reputational and financial costs of these industries is dedicated to maintaining safety. − The use of hazardous H 2 gas and expensive specialized equipment are disadvantages of this test. , Catalytic transfer hydrogenation (CTH) is the reduction of an acceptor molecule with the aid of an organic molecule which acts as the hydrogen donor in the presence of a catalyst. , It has received more attention in recent years because the process does not require the use of flammable and explosive hydrogen gas or special experimental setups. Thus, CTH seems to be a key reaction of interest for many fine chemical and pharmaceutical industries. − The hydrogenation and dehydrogenation reactions are performed in CTH simultaneously.…”

Section: Introductionmentioning

confidence: 99%

A Simple Method for Safe Determination of the Activity of Palladium on Activated Carbon Catalysts in the Hydrogenation of Cinnamic Acid to Hydrocinnamic Acid

Mousavi

Nazari

Keshavarz

et al. 2020

Ind. Eng. Chem. Res.

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A simple method was introduced to determine the activities of activated carbon-supported palladium (Pd/AC) catalysts in the hydrogenation of cinnamic acid (CA). Catalytic transfer hydrogenation (CTH) of CA to hydrocinnamic acid (HCA) is a suitable reaction for this purpose. In order to detect the reaction completion, the simple Bayer's test is also a good alternative for the costly device test, for example, GC and HPLC. The ability of this method for accurate measurement of the catalyst activity is proven by comparing its results with data obtained from the catalytic hydrogenation (CH) reaction of CA to HCA. Four commercial 10% Pd/AC catalysts were used in which their characterizations are determined. The reliability of correlation between the obtained activities from catalysts in two CH and CTH reactions is confirmed by high and low values of the coefficient of determination (R 2 = 0.9895) and standard error (s = 2.84), respectively. It is indicated that there are some similarities between the mechanisms of these two reactions. Since their kinetics are very similar, the rates of both catalyzed reactions are zero-order. Here, we show that this method can measure the activity of Pd/AC catalysts in CH of CA as well as investigate the possible use of this method for the hydrogenation of other alkenes.

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“…In recent years, molecular design coupled with performance prediction has become a promising avenue for searching new energetic materials with low melting points. − A few theoretical methods were developed for predicting melting points of energetic compounds, such as quantitative structure–property relationships , and empirical models. − These approaches establish simple correlations between melting point and some molecular descriptors, for example, element composition, molecular moiety, electric energy, and so on, and can quickly give reliable prediction results for certain classes of energetic materials, which is very beneficial for high-throughput screening of potential low-melting-point structures.…”

Section: Introductionmentioning

confidence: 99%

Melting Point Prediction of Energetic Materials via Continuous Heating Simulation on Solid-to-Liquid Phase Transition

Liu¹,

Lai²,

Yu³

et al. 2019

ACS Omega

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Melting point is a significant property of energetic materials especially for melting cast explosives. Theoretical prediction of melting point is greatly meaningful for design and screening of low-melting-point candidates for casting medium. Herein, the melting behavior of nitromethane (NM) at different heating velocities ranging from 1 to 0.02 K/ps was investigated via molecular dynamics simulation of solid-to-liquid phase transition as a case study. Simulation results indicate that stable solid-to-liquid phase transition can occur when the heating velocity is less than or equal to 0.1 K/ps. The melting point of NM was predicted to be around 254 K, which is in reasonable agreement with the experimental value of 245 K. In the melting process, the structural transition from ordered arrangement to disordered distribution of NM molecules was observed as a result of the weakening of intermolecular interactions, leading to the decrease of C–H···O hydrogen bonds. The results reported here shed light on the important influence of heating velocity on accurate estimation of melting point in continuous heating simulations.

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Reliable method for safety assessment of melting points of energetic compounds

Cited by 9 publications

References 54 publications

ComparativeTheoretical Investigation on Energetic Substituted Furazanyl Ethers

ComparativeTheoretical Investigation on Energetic Substituted Furazanyl Ethers

A Simple Method for Safe Determination of the Activity of Palladium on Activated Carbon Catalysts in the Hydrogenation of Cinnamic Acid to Hydrocinnamic Acid

Melting Point Prediction of Energetic Materials via Continuous Heating Simulation on Solid-to-Liquid Phase Transition

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