Detonation Velocity Assessment of Energetic Cocrystals Using QSPR Approach

Zohari, Narges; Mohammadkhani, Faezeh Ghiasvand

doi:10.1002/zaac.201900202

Cited by 11 publications

(3 citation statements)

References 37 publications

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“…The results demonstrated that the detonation properties of HMX was improved. Also, for more confidence the detonation velocity of BTNEN/HMX cocrystal was predicted through another model [22]. The detonation velocity of BTNEN/HMX cocrystal by the new model was predicted as 9.34 km.s −1 .…”

Section: Resultsmentioning

confidence: 94%

Synthesis and Characterization of a Novel Explosive HMX/BTNEN (2 : 1) Cocrystal

Zohari

Mohammadkhani

Montazeri

et al. 2020

Propellants Explo Pyrotec

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In the field of energetic materials, cocrystallization is a new strategy to modify the properties of existing energetic materials. N,N‐ Bis (Trinitroethyl) nitramine (BTNEN), is a known energetic material which possesses high sensitivity and detonation performance. In order to reduce its sensitivity, a novel cocrystal of BTNEN/HMX was successfully prepared and characterized. The cocrystal has a melting point of 155 °C which is lower than the melting point of HMX (275 °C) and higher than pure BTNEN (94 °C). The SEM images revealed that the cocrystal has got a plate morphology, which is different from its pure components. The shifts in the FT‐IR spectrum of the cocrystal in comparison to the pure substances prove the formation of intermolecular hydrogen bonding. Powder X‐ray diffraction (PXRD) spectra revealed that the cocrystal is different from the raw materials. In addition, impact sensitivity test confirmed that the sensitivity of BTNEN/HMX was effectively decreased in comparison to BTNEN. The density of the product was measured to be 1.93 g cm−3 and based on the density value, the detonation velocity and detonation pressure were calculated to be 9.38 km s −1 and 42.95 GPa, respectively.

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Section: Resultsmentioning

confidence: 94%

Synthesis and Characterization of a Novel Explosive HMX/BTNEN (2 : 1) Cocrystal

Zohari

Mohammadkhani

Montazeri

et al. 2020

Propellants Explo Pyrotec

Self Cite

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“…Various approaches are available for determining the descriptors in HTC, for example, the empirical selection and algorithmic description methods [83–85] . The empirical selection methods seem to be predominantly used for descriptors selection.…”

Section: Advances In Htc Techniquesmentioning

confidence: 99%

Advances in data‐assisted high‐throughput computations for material design

Xu,

Zhang,

Huo

et al. 2023

Materials Genome Engineering Advances

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Extensive trial and error in the variable space is the main cause of low efficiency and high cost in material development. The experimental tasks can be reduced significantly in the case that the variable space is narrowed down by reliable computer simulations. Because of their numerous variables in material design, however, the variable space is still too large to be accessed thoroughly even with a computational approach. High‐throughput computations (HTC) make it possible to complete a material screening in a large space by replacing the conventionally manual and sequential operations with automatic, robust, and concurrent streamlines. The efficiency of HTC, which is one of the pillars of materials genome engineering, has been verified in many studies, but its applications are still limited by demanding computational costs. Introduction of data mining and artificial intelligence into HTC has become an effective approach to solve the problem. In the past years, many studies have focused on the development and application of HTC and data combined approaches, which is considered as a new paradigm in computational materials science. This review focuses on the main advances in the field of data‐assisted HTC for material research and development and provides our outlook on its future development.

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“…( net/products_dragon.php) [50] . 为了得出爆速与高能共晶体分子结构之间的最佳关系, Zohari和Mohammadkhani [23] 使用Dragon计算分子描述符, 并选择了多达488个不同类型的分子描述符. Joudaki和Shafiei [40] 使用Dra-gon计算了环烷烃化合物数据集中每种化合物的1502 个理论描述符.…”

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