Toward the defect engineering of energetic materials: A review of the effect of crystal defects on the sensitivity

Bu, Rupeng; Jiao, Fangbao; Liu, Guangrui; Zhang, Chaoyang

doi:10.1016/j.cej.2021.132310

Cited by 42 publications

(26 citation statements)

References 117 publications

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“…43 Considering that our analysis indicates a small probability of generating pores past that size, we limit our further shape analysis to the maximum pore size of N = 12. This constitutes a maximum number of 3 (7) removed Mo (S) atoms from the lattice. We also limit ourselves to not considering the removal of pore edge exposed S atoms, including them in our analysis of the site occupancy n y in Figure 3h.…”

Section: T H I S C O N T E N T Imentioning

confidence: 99%

“…Atom-scale fabrication is an important tool for enabling and exploring various physical phenomena at the nanoscale. From electronics and spintronics to optical − applications, the control over the material’s crystal lattice structure is paramount to pushing the boundaries of modern technology. − Atomically thin, porous materials are especially interesting, as they also promise to become the next-generation membranes for desalination, , gas filtration, energy generation, optoelectronics, biosensing, − and mechanosensing − applications. In these areas, the atomically precise fabrication is crucial to achieving desired pore dimensions.…”

Section: Introductionmentioning

confidence: 99%

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High-Throughput Nanopore Fabrication and Classification Using Xe-Ion Irradiation and Automated Pore-Edge Analysis

et al. 2022

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Large-area nanopore drilling is a major bottleneck in state-of-the-art nanoporous 2D membrane fabrication protocols. In addition, high-quality structural and statistical descriptions of as-fabricated porous membranes are key to predicting the corresponding membrane-wide permeation properties. In this work, we investigate Xe-ion focused ion beam as a tool for scalable, large-area nanopore fabrication on atomically thin, free-standing molybdenum disulfide. The presented irradiation protocol enables designing ultrathin membranes with tunable porosity and pore dimensions, along with spatial uniformity across large-area substrates. Fabricated nanoporous membranes are then characterized using scanning transmission electron microscopy imaging, and the observed nanopore geometries are analyzed through a pore-edge detection and analysis script. We further demonstrate that the obtained structural and statistical data can be readily passed on to computational and analytical tools to predict the permeation properties at both individual pore and membrane-wide scales. As an example, membranes featuring angstrom-scale pores are investigated in terms of their emerging water and ion flow properties through extensive all-atom molecular dynamics simulations. We believe that the combination of experimental and analytical approaches presented here will yield accurate physics-based property estimates and thus potentially enable a true function-by-design approach to fabrication for applications such as osmotic power generation and desalination/filtration.

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Section: T H I S C O N T E N T Imentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

High-Throughput Nanopore Fabrication and Classification Using Xe-Ion Irradiation and Automated Pore-Edge Analysis

et al. 2022

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“…The large numbers of research achievements in the field of energetic materials have long indicated that such a field is of major interest to the chemistry and materials communities. − Presently, with the increased and diversified demand of military and civil requirements, great efforts have been made to obtain novel energetic materials with excellent detonation performance. , Although obtaining higher energy has always been the primary requirement in the research of energetic materials, the molecular stability of energetic materials has also received great attention due to the increasingly frequent safety-related problems in practical applications. , It is well-known that the high energy of energetic materials is always accompanied by a greater or lesser reduction in stability; therefore, excellent detonation performance and low mechanical sensitivity are two major goals in the development of novel energetic compounds.…”

Section: Introductionmentioning

confidence: 99%

New Role for an N,N′-Alkylidene Bridge: Taming the Hygroscopicity of Acidic Energetic Materials with Enhanced Stability

Teng

Lai

Cai

et al. 2022

Crystal Growth & Design

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Hygroscopicity can cause undesirable chemical reactions, affect the stability and compatibility, and also the reduce strength and detonation performance of energetic materials; therefore, it should be avoided for civil and military applications. The existence of acidic protons in the molecule is the main causes of hygroscopicity, and the most common strategy to eliminate acidic hydrogen includes the formation of salts, introduction of N-CH 3 or N-NH 2 groups, etc. In this work, we present the preparation of tricyclic fused-ring energetic compounds derived from bi(1,2,3-triazole) by introducing an N,N′alkylidene bridge which could act as a "buffer" to reduce the external stimuli, therefore resulting in compounds with enhanced thermal stability and reduced sensitivity as well as elimination of the hygroscopicity and acidity in the meantime. Their physical and chemical properties were determined and interpreted by both experimental and theoretical methods. The nonhygroscopicity, good thermal stability (C1, T d = 277 °C; C2, T d = 290 °C), low sensitivity (C1, IS = 30 J, FS > 360 N; C2, IS = 50 J, FS > 360 N), and detonation properties (C1, D = 8287 m s −1 ; P = 29.4 GPa; C2, D = 8027 m s −1 ; P = 25.4 GPa) comparable to those of TATB (D = 8114 m s −1 ; P = 31.2 GPa) make them desirable candidates as high-energy insensitive energetic materials.

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“…In contrast, energetic material sensitivity to external stimuli, such as electric spark, shock impact, and friction, depends on the various pathways for initiation and decomposition. Experimental and modeling studies have revealed associations between crystal structure and molecular properties, e.g., crystal defects, bond strengths, molecular electrostatic potential surface maps (MEPSM), and sensitivity. − In general, crystal defects and low bond dissociation energies tend to increase the sensitivity of energetic materials, whereas MEPSMs with strongly positive electrostatic potential within the central portion of the molecular surface correlate well with sensitivity.…”

Section: Introductionmentioning

confidence: 99%

Single-Crystal Diffraction, Raman Spectroscopy, and Density Functional Theory of DTO [N-(1,7-Dinitro-1,2,6,7-tetrahydro-[1,3,5]triazino[1,2-c][1,3,5]oxadiazin-8(4H)-ylidene)nitramide]

2022

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A combined experimental and modeling study of energetic compound N- (1,7-dinitro-1,2,6,7-tetrahydro-[1,3,5]triazino [1,2-c][1,3,5]oxadiazin-8(4H)-ylidene)nitramide [C 5 H 6 N 8 O 7 , (DTO)] has been performed. We report its crystal structure, solid-phase heat of formation, and its vibrational and electronic structure obtained by single-crystal X-ray diffractometry, Raman spectroscopy, and density functional theory (DFT). DTO exhibits two adjoining six-membered rings, a triazine ring (C 3 N 3 ) and an oxadiazine ring (C 3 N 2 O) ring containing two nitro functional groups and one nitroamino group. DTO crystallizes with four molecules in its unit cell and presents a density of 1.862 kg/m 3 at 298 K, in excellent agreement with both DFT calculations performed both at the molecular level using the B3LYP with the 6-311+G** basis set and the solid-state level using the hybrid functional HSE6 optimized with norm-conserving pseudopotentials. The calculated vibrational structure allows for the symmetry assignment of key Raman modes in terms of atomic movements, and the calculated frequency values are in good agreement with experiment. The solid-phase DFT calculations reveal that the N atoms of the triazine ring contribute mostly to the density of states at the Fermi level. In addition, we present and discuss the computed solidphase heat of formation (215.9 kJ/mol) and molecular electrostatic potential surface of DTO and compare them to complementary materials.

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Toward the defect engineering of energetic materials: A review of the effect of crystal defects on the sensitivity

Cited by 42 publications

References 117 publications

High-Throughput Nanopore Fabrication and Classification Using Xe-Ion Irradiation and Automated Pore-Edge Analysis

High-Throughput Nanopore Fabrication and Classification Using Xe-Ion Irradiation and Automated Pore-Edge Analysis

New Role for an N,N′-Alkylidene Bridge: Taming the Hygroscopicity of Acidic Energetic Materials with Enhanced Stability

Single-Crystal Diffraction, Raman Spectroscopy, and Density Functional Theory of DTO [N-(1,7-Dinitro-1,2,6,7-tetrahydro-[1,3,5]triazino[1,2-c][1,3,5]oxadiazin-8(4H)-ylidene)nitramide]

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