A new family of insensitive energetic copolymers composed of nitro and nitrogen-rich energy components: Structure, physicochemical property and density functional theory

Fu, Xiaolong; Liu, Xiangyu; Sun, Panpan; Zhang, Sheng; Yang, Qi; Wei, Qing; Xie, Gang; Chen, Sanping; Fan, Xuezhong

doi:10.1016/j.jaap.2015.05.005

Cited by 7 publications

(2 citation statements)

References 67 publications

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“…They are functions of the energy produced by decomposition, and thus, can be predicted according to the chemical constitution. 1,[38][39][40][41][42][43][44] In the present work, we employed the Kamlet-Jacobs formula to estimate D (km s À1 ):…”

Section: Calculation Methods Of Detonation Propertiesmentioning

confidence: 99%

From intermolecular interactions to structures and properties of a novel cocrystal explosive: a first-principles study

Zhang

Jiang

et al. 2016

Phys. Chem. Chem. Phys.

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By employing a first-principles method, we conducted a thorough study on a novel cocrystal explosive 1 : 1 NTO : TZTN and gained insight into the interaction-structure-property interrelationship. Mulliken bond orders, Hirshfeld surfaces, intermolecular binding energies, packing coefficients, and oxygen balance were calculated to analyze the intermolecular interactions and structures of the cocrystal explosive. The cocrystallization of NTO and TZTN molecules enhances the intermolecular binding force, which drives the synthesis of the cocrystal. However, the cocrystallization decreases the molecular packing density along the closest packed directions, which reduces the density by 10.5% and deteriorates the oxygen balance. All of these lead to a reduction in the detonation performance compared to NTO explosives. We have also proposed a new method to evaluate the impact sensitivity according to the lattice dynamics calculation. The cocrystal explosive has a lower impact sensitivity than TZTN but higher than NTO, which agrees well with experiments.

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Section: Calculation Methods Of Detonation Propertiesmentioning

confidence: 99%

From intermolecular interactions to structures and properties of a novel cocrystal explosive: a first-principles study

Zhang

Jiang

et al. 2016

Phys. Chem. Chem. Phys.

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“…Energetic materials (EMs), a category of special substances that store high energy in the form of chemical bonding, are widely employed in both military and civilian applications. [1][2][3][4][5] Excellent heats of detonation (DH det ), positive enthalpies of formation (D f H1), outstanding densities, high thermal decomposition temperature (T dec ), low impact sensitivity (IS) and friction sensitivity (FS), and environmental acceptability are the desired research objectives of designing novel EMs. [6][7][8][9] To improve the energy densities of EMs, the conventional design strategy is to introduce energy groups (such as nitro, [10][11][12] nitramine, [13][14][15] azido, 16,17 azo, 18,19 etc.)…”

Section: Introductionmentioning

confidence: 99%

Nitrate anions embedded in rigid and cationic 3D energetic MOFs constructed by the chelating ligand towards insensitive energetic materials

Wang,

Yan,

Weng

et al. 2024

New J. Chem.

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Assessment of various DFT, DFT-D, and MP2 methods for studying FOX-7 detonation properties

2017

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B3LYP, PBE, M06-2X, B2PLYP, BN2PLYP-D, ωB97X-D, and MP2 levels of theory, in combination with the 6-311++G(d,p) and cc-pVTZ basis sets were comprehensively assessed for their ability to reproduce experimental FOX-7 structural and detonation data. ωB97X-D/cc-pVTZ, B3LYP/cc-pVTZ, and M06-2X/cc-pVTZ provided highly accurate optimized structure predictions. M06-2X/cc-pVTZ and ωB97X-D/cc-pVTZ reproduced experimentally determined detonation properties (detonation velocity and detonation pressure) with high accuracy. The results of this study demonstrate that more accurate structure calculation levels provide more reliable detonation property predictions. Moreover, the results show that detonation property prediction is largely dependent on the calculation level. This investigation demonstrates that using a wide range of calculation levels enables the reliable prediction and modeling of novel types of HEDMs.

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A new family of insensitive energetic copolymers composed of nitro and nitrogen-rich energy components: Structure, physicochemical property and density functional theory

Cited by 7 publications

References 67 publications

From intermolecular interactions to structures and properties of a novel cocrystal explosive: a first-principles study

From intermolecular interactions to structures and properties of a novel cocrystal explosive: a first-principles study

Nitrate anions embedded in rigid and cationic 3D energetic MOFs constructed by the chelating ligand towards insensitive energetic materials

Assessment of various DFT, DFT-D, and MP2 methods for studying FOX-7 detonation properties

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