Predicting the reactivity of energetic materials: an <i>ab initio</i> multi-phonon approach

Michalchuk, Adam A. L.; Trestman, Morris; Rudić, Svemir; Portius, Peter; Fincham, Peter T.; Pulham, Colin R.; Morrison, Carole A.

doi:10.1039/c9ta06209b

Cited by 63 publications

(71 citation statements)

References 75 publications

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“…7 (lower panel), it can be seen that the calculated INS spectra are in good agreement with the observed spectra. The overall agreement is typical of that obtained with periodic-DFT 29,30 . While scaling of the x-axis of the calculated spectra would improve the agreement, we have chosen not to use this somewhat empirical approach, allowing a realistic assessment of the quality of the calculation.…”

supporting

confidence: 83%

Structure and spectroscopy of methionyl-methionine for aquaculture

Parker

Funnell

Shankland

et al. 2021

Sci Rep

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The amino acid l-methionine is an essential amino acid and is commonly used as a feed supplement in terrestrial animals. It is less suitable for marine organisms because it is readily excreted. It is also highly water soluble and this results in loss of the feed and eutrophication of the water. To address these problems, the dipeptide dl-methionyl-dl-methionine (trade name: AQUAVI Met-Met) has been developed as a dedicated methionine source for aquaculture. The commercial product is a mixture of a racemic crystal form of d-methionyl-d-methionine/l-methionyl-l-methionine and a racemic crystal form of d-methionyl-l-methionine/l-methionyl-d-methionine. In this work, we have computationally, structurally, spectroscopically and by electron microscopy characterised these materials. The microscopy and spectroscopy demonstrate that there is no interaction between the dd–ll and dl–ld racemates on any length scale from the macroscopic to the nanoscale.

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confidence: 83%

Structure and spectroscopy of methionyl-methionine for aquaculture

Parker

Funnell

Shankland

et al. 2021

Sci Rep

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“…The HSE06 functional was selected on the basis of it providing a robust literature choice, in terms of being able to calculate lattice parameters and band gaps in good agreement with literature experimental values. [47][48][49] Furthermore, the HSE functional series has been shown to perform well without an specific correction for spin-orbit (SO) coupling, which is prevalent in heavy atoms, producing mean errors between the calculated and experimental band gaps which are similar to those calculated with an applied SO correction; 50,51 as a result, no explicit SO correction has been utilised in this work. All other optimization criteria were used as default for CRYSTAL17 (total energy convergence threshold during optimisation (TOLDEE) of 10 À7 Hartree, tolerance of the RMS of the gradient (TOLDEG) of 0.0003 Hartree, and tolerance of the RMS of the atomic displacements (TOLDEE) of 0.0012 Hartree).…”

Section: Computational Methodologymentioning

confidence: 99%

Pressure-induced non-innocence in bis(1,2-dionedioximato)Pt(ii) complexes: an experimental and theoretical study of their insulator–metal transitions

Benjamin

Richardson

Moggach

et al. 2020

Phys. Chem. Chem. Phys.

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“…Michalchuk et al proposed a vibrational up-pumping model based on vibrational energy transfer to predict impact sensitivity of an energetic material [57]. This method assumes that the impact excitation occurs via a conserved adiabatic heating process theoretically.…”

Section: Methodsmentioning

confidence: 99%

Comparative Theoretical Studies on a Series of Novel Energetic Salts Composed of 4,8-Dihydrodifurazano[3,4-b,e]pyrazine-based Anions and Ammonium-based Cations

Duan¹,

Liu²,

Wang³

et al. 2019

Molecules

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4,8-Dihydrodifurazano[3,4-b,e]pyrazine (DFP) is one kind of parent compound for the synthesis of various promising difurazanopyrazine derivatives. In this paper, eleven series of energetic salts composed of 4,8-dihydrodifurazano[3,4-b,e]pyrazine-based anions and ammonium-based cations were designed. Their densities, heats of formation, energetic properties, impact sensitivity, and thermodynamics of formation were studied and compared based on density functional theory and volume-based thermodynamics method. Results show that ammonium and hydroxylammonium salts exhibit higher densities and more excellent detonation performance than guanidinium and triaminoguanidinium salts. Therein, the substitution with electron-withdrawing groups (–NO2, –CH2NF2, –CH2ONO2, –C(NO2)3, –CH2N3) contributes to enhancing the densities, heats of formation, and detonation properties of the title salts, and the substitution of –C(NO2)3 features the best performance. Incorporating N–O oxidation bond to difurazano[3,4-b,e]pyrazine anion gives a rise to the detonation performance of the title salts, while increasing their impact sensitivity meanwhile. Importantly, triaminoguanidinium 4,8-dihydrodifurazano[3,4-b,e]pyrazine (J4) has been successfully synthesized. The experimentally determined density and H50 value of J4 are 1.602 g/cm3 and higher than 112 cm, which are consistent with theoretical values, supporting the reliability of calculation methods. J4 proves to be a thermally stable and energetic explosive with decomposition peak temperature of 216.7 °C, detonation velocity 7732 m/s, and detonation pressure 25.42 GPa, respectively. These results confirm that the derivative work in furazanopyrazine compounds is an effective strategy to design and screen out potential candidates for high-performance energetic salts.

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Predicting the reactivity of energetic materials: an ab initio multi-phonon approach

Abstract: The impact sensitivity of energetic materials is successfully predicted using an ab initio model based on the concepts of phonon up-pumping.

Cited by 63 publications

References 75 publications

Structure and spectroscopy of methionyl-methionine for aquaculture

Structure and spectroscopy of methionyl-methionine for aquaculture

Pressure-induced non-innocence in bis(1,2-dionedioximato)Pt(ii) complexes: an experimental and theoretical study of their insulator–metal transitions

Comparative Theoretical Studies on a Series of Novel Energetic Salts Composed of 4,8-Dihydrodifurazano[3,4-b,e]pyrazine-based Anions and Ammonium-based Cations

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