Toward low-sensitive and high-energetic cocrystal III: thermodynamics of energetic–energetic cocrystal formation

Wei, Xianhua; Zhang, Anbang; Ma, Yu; Xue, Xiangxin; Zhou, Junhong; Zhu, Yiming; Zhang, Chaoyang

doi:10.1039/c5ce02009c

Cited by 52 publications

(43 citation statements)

References 77 publications

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“…A 2015 paper by Wei et al [31] assessed the thermodynamics behind the formation of energetic-energetic co-crystals. A variety of computational methods were employed to report the changes in Gibbs free energy and enthalpy of cocrystal formation.…”

Section: Future Exploration Of Cl-20/tatb Materialsmentioning

confidence: 99%

“…A variety of computational methods were employed to report the changes in Gibbs free energy and enthalpy of cocrystal formation. The authors report that the thermodynamic driving forces behind co-crystal formation are likely entropic rather than enthalpic [31]. They concluded that cocrystallization parameters such as solvent selection and adequate mixing are key factors in forming energetic cocrystals.…”

Section: Future Exploration Of Cl-20/tatb Materialsmentioning

confidence: 99%

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Evaluation of a CL‐20/TATB Energetic Co‐crystal

Chapman

Groven

2019

Propellants Explo Pyrotec

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Exploration of novel energetic‐energetic co‐crystals has greatly increased in recent years as the need for energetic materials with improved detonation performance and reduced sensitivity continues to grow. In 2015 a CL‐20/TATB co‐crystal was reported and touted sensitivity and detonation properties that would make it a potential replacement for the industry standard HMX. The confirmation, reproducibility, and characterization of energetic materials are still a widely debated topic especially when the material of interest has exceptional properties. In this work, CL‐20/TATB co‐crystals are attempted via solvent‐nonsolvent (S/NS) cocrystallization to assess the formation of a true co‐crystal. The prepared crystals were characterized via scanning electron microscopy (SEM), powder x‐ray diffraction (PXRD), fourier transform infrared spectroscopy (FTIR), raman spectroscopy, thermogravimetric analysis (TGA), and differential scanning calorimetry (DSC). This work reproduced S/NS cocrystallization similar to that reported in 2015, provides a solubility and thermodynamic explanation behind CL‐20/TATB cocrystallization, and assesses the future viability of CL‐20/TATB crystals.

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Section: Future Exploration Of Cl-20/tatb Materialsmentioning

confidence: 99%

Section: Future Exploration Of Cl-20/tatb Materialsmentioning

confidence: 99%

Evaluation of a CL‐20/TATB Energetic Co‐crystal

Chapman

Groven

2019

Propellants Explo Pyrotec

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“…In summary, cocrystal formation can be considered a supramolecular synthesis process (Wei et al, 2015). The driving force of this process stems from differences in the crystal energies between cocrystals and the respective coformers.…”

Section: Design Of a Novel Cl-20-based Cocrystalmentioning

confidence: 99%

Design, preparation, characterization and formation mechanism of a novel kinetic CL-20-based cocrystal

Sun

Zhang

et al. 2019

Acta Crystallogr B Struct Sci Cryst Eng Mater

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2,4,6,8,10,-based cocrystals have gained increasing attention as a means of obtaining insensitive high explosives. However, the design of ideal candidates for these cocrystals remains difficult. This work compares the crystal energies of the CL-20-dinitrobenzene (DNB) and CL-20-2,4,6-trinitrotoluene (TNT) cocrystals with those of the respective pure coformers. The results indicate that the cocrystal formation is driven by the differences in the energies of the cocrystals and the coformers. Furthermore, analysis via Hirshfeld surfaces and two-dimensional fingerprint plots confirms that the OÁ Á ÁO, OÁ Á ÁH, OÁ Á ÁN and CÁ Á ÁO interactions were the main force for stabilizing the CL-20-based cocrystal structure. Based on these findings, a novel energetic-energetic cocrystal of CL-20-2,4,6-trinitrophenol (TNP) was designed and prepared by means of a rapid method for solvent removal. The crystal structure was investigated via powder X-ray diffraction methods, solid-state nuclear magnetic resonance spectroscopy and Fourier transform infrared spectroscopy. The results revealed that the O-HÁ Á ÁO hydrogen bonding interaction between the phenolic hydroxyl group of TNP and nitro groups of CL-20, as well as nitroÁ Á Á, nitroÁ Á Ánitro and O NO2 Á Á Á(N) NO2 interactions, based on the benzene ring and nitro groups, are the main interactions occurring in the cocrystal.

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“…The special height (H 50 ) and explosion probability (P) of the new cocrystals are 43 AE 0.02 cm and 49%, respectively, which indicates that the H 50 value increases by 231% and P has an obvious decrease of 51% for the new HNIW/TNT cocrystal reflecting a evidently lower mechanical sensitivity than HNIW. The reason is that the HNIW and TNT molecules are packed compactly and uniformly through intermolecular interactions of hydrogen bonds and other directional interactions during cocrystallization (Wei et al, 2015). This packing stabilizes the structure and efficiently reduces the volume and number of voids in the crystal structure, therefore leading to a reduction in the probability of formation hot spots under impact and friction stimuli.…”

Section: Mechanical Sensitivity Testmentioning

confidence: 99%