Crystal Research Articles

Understanding secondary order parameters in perovskites with tilted octahedra

In the family of perovskite materials, the tilts of BX 6 octahedra are the most common type of structural distortion. Conventionally, the formation of low-symmetry perovskite phases with tilted octahedra is analyzed by considering only primary order parameters. However, octahedral tilting also gives rise to secondary order parameters which contribute to additional atomic displacements, ordering and lattice distortions. Our study highlights the significant impact of secondary order parameters on the structural formation and emergent physical properties of perovskites. Through group-theoretical and crystallographic analyses, we have identified all secondary order parameters within Glazer-type tilt systems and clarified their physical manifestations. We explore the fundamental symmetry relationships among various structural degrees of freedom in perovskites, including tilt-induced ferroelasticity, correlations between displacements and ordering of atoms occupying different positions, and the potential for rigid unit rotations and unconventional octahedral tilts. Particular emphasis is placed on the emergence of secondary order parameters and their coupling with primary order parameters, as well as their symmetry-based hierarchy, illustrated through a modified Bärnighausen tree. We applied our theoretical insights to elucidate phase transitions in well known perovskites such as CaTiO3 and RMnO3 (where R = La and lanthanide ions), thereby demonstrating the significant influence of secondary order parameters on crystal structure formation. Our results serve as a symmetry-based guide for the design, identification and structural characterization of perovskites with tilted octahedra, and for understanding tilt-induced physical properties.

Current State and Challenges of Tissue and Organ Cryopreservation in Biobanking

Recent years have witnessed significant advancements in the cryopreservation of various tissues and cells, yet several challenges persist. This review evaluates the current state of cryopreservation, focusing on contemporary methods, notable achievements, and ongoing difficulties. Techniques such as slow freezing and vitrification have enabled the successful preservation of diverse biological materials, including embryos and ovarian tissue, marking substantial progress in reproductive medicine and regenerative therapies. These achievements highlight improved post-thaw survival and functionality of cryopreserved samples. However, there are remaining challenges such as ice crystal formation, which can lead to cell damage, and the cryopreservation of larger, more complex tissues and organs. This review also explores the role of cryoprotectants and the importance of optimizing both cooling and warming rates to enhance preservation outcomes. Future research priorities include developing new cryoprotective agents, elucidating the mechanisms of cryoinjury, and refining protocols for preserving complex tissues and organs. This comprehensive overview underscores the transformative potential of cryopreservation in biomedicine, while emphasizing the necessity for ongoing innovation to address existing challenges.

Simulation and experimental investigation of electret polypropylene fiber preparation via centrifugal melt electrospinning for enhanced air filtration

Rapid urbanization and industrialization have led to severe air pollution, enabling bacteria and viruses to become suspended in aerosol particles, which can be inhaled and pose a significant threat to human health. Electrostatic filtration offers a solution to enhance filtration efficiency without increasing resistance. However, traditional electret methods involve the usage of toxic solvent evaporation, and electret filter materials like polypropylene (PP) often suffer from rapid charge dissipation. In this study, we combined centrifugal melt electrospinning with Dissipative Particle Dynamics simulations to achieve continuous electret production and investigate the influence of experimental conditions and polymer additives on the charge-trapping capability of PP fibers. The results show that centrifugal melt electrospinning significantly enhances the charge storage capacity of PP fibers. The α crystal form of PP enhances electret performance by generating more effective charge traps, and experimental parameters influence electret performance by altering crystal forms. Additives effectively promote charge stability, resulting in stable voltages up to 11.09 kV with 1.5 wt% electret additive. Moreover, our study elucidates the correlation between crystal structure and electret performance, providing valuable data for regulating electret PP fibers.

Green synthesis of silver nanoparticles by Smyrnium cordifolium plant and its application for colorimetric detection of ammonia

The need to identify ammonia is necessary because of its harmful effects on the environment and humans. In this study, a colorimetric method was also developed for the detection of ammonia using silver nanoparticles (AgNPs) synthesized with the green approach. Biosynthesis of AgNPs was performed by silver nitrate as a silver precursor and Smyrnium cordifolium extract as a reducing and stabilizing agent. Plant extract was studied by FTIR and LC/Mass techniques. The optimization of the effective parameters was carried out with central composite design according to silver nitrate concentration, plant extract volume, pH, and temperature. Biosynthetic nano-silver was characterized with XRD, EDS/EDX, FE-SEM, FTIR, TGA, and DLS methods. The AgNPs was validated for ammonia colorimetric detection. Biosynthesis of AgNPs were increased in 20 mM AgNO3, 5 ml Smyrnium cordifolium extract, pH 10, and the temperature of 70 °C. Crystal form of AgNPs characterized with XRD at 2Ѳ value of 38.34°, 44.19°, 64.74°, and 77.59° and spherical shape highlighted in the range between 77.8 and 93 nm. Plant extract consisted of polyphenol (phenolic acid, flavonoid, and terpenoid), fatty acid, amino acid, sugar, purine, and organic acid. AgNPs were used for colorimetric detection of ammonia by shifting the λmax from 580 to 490 nm. A method for ammonia detection was set up, with linear range of 0.5–200 ppm, detection limit of 0.028 ppm and recovery level of 96.3 ± 6.5%. In conclusion, a new biosynthetic method by specified local plant was developed to propose a simple and sensitive colorimetric method for soluble ammonia detection.

Mineralized Biopolymers-Based Scaffold Encapsulating with Dual Drugs for Alveolar Ridge Preservation.

Mineralization of scaffolds is essential for alveolar ridge preservation and bone tissue engineering, enhancing the mechanical strength and bioactivity of scaffolds, and promoting better integration with natural bone tissue. While the in situ mineralization method using concentrated SBF solutions is promising, there is limited comprehensive research on its effects. In this study, it is demonstrate that soaking gelatin/alginate scaffolds (GAS) in fivefold concentrated SBF significantly reduces the mineralization time to 3-7 days but also leads to considerable degradation and loss of the scaffold's original microstructure. The ratio of gelatin to alginate is optimized to improve the properties of GAS. The optimized GAS sample, when soaked in concentrated SBF to form GAS/HAp, exhibited hydroxyapatite (HAp) crystal formation starting from day 3, with mature hexagonal crystals forming by day 7. However, this process also caused significant decomposition and deformation of the scaffold's pore structure. Additionally, the biocompatibility of GAS and GAS/HAp is evaluated through in vitro, in ovo, haemolysis, and anti-ROS assays. The findings highlight the impact of SBF5× on the mineralization of GAS, laying the groundwork for further research in alveolar ridge preservation and bone tissue engineering.

Crystal Form-Dependent MnS for Diabetic Wound Healing: Performance and Mechanistic Insights.

In pharmaceuticals, the structural and functional alterations induced by biotransformation are well-documented. Many pharmaceuticals exist in various crystal forms, which govern their transformation and significantly impact their activity. However, in the field of inorganic nanomedicine, there is a paucity of research focusing on the influence of crystal form-dependent "metabolism" (transformation) on their activity and biomechanism. This study delves into the distinct performances of two crystal forms of manganese sulfide (MnS), namely α-MnS and γ-MnS, in bacteria-infected diabetic wound healing. In the initial stage of a wound, where the environment is neutral to slightly alkaline, MnS partially converts to MnxOy (comprising Mn2O3 and Mn3O4) and concurrently produces hydrogen sulfide (H2S); the conversion efficiency of γ-MnS significantly surpasses that of α-MnS. Additionally, γ-MnS is more soluble than α-MnS, which allows it to generate more Mn2+. These components collectively contribute to the superior bacteriostatic properties of MnS. In wound related cells, MnS stimulates the production of collagen I and vascular endothelial growth factor (VEGF), promote the M1 macrophages polarizing to the M2 phenotype, for extracellular matrix (ECM) remodeling. Notably, different transformation products have distinct functions. Consequently, the activity of MnS is dependent on its original crystal form related solubility and transformation efficiency.

Accurate formation enthalpies of solids using reaction networks

Crystalline solids play a fundamental role in a host of materials and technologies, ranging from pharmaceuticals to renewable energy. The thermodynamic properties of these solids are crucial determinants of their stability and therefore their behavior. The advent of large density functional theory databases with properties of solids has stimulated research on predictive methods for their thermodynamic properties, especially for the enthalpy of formation ΔfH. Increasingly sophisticated artificial intelligence and machine learning (ML) models have primarily driven development in this field in recent years. However, these models can suffer from lack of generalizability and poor interpretability. In this work, we explore a different route and develop and evaluate a framework for the application of reaction network (RN) theory to the prediction of ΔfH of crystalline solids. For an experimental dataset of 1550 compounds we are able to obtain a mean absolute error w.r.t ΔfH of 29.6 meV atom−1 using the RN approach. This performance is better than existing ML-based predictive methods and close to the experimental uncertainty. Moreover, we show that the RN framework allows for straightforward estimation of the uncertainty of the predictions.

Solution State-Like Reactivity of a Flexible Crystalline Werner-Type Metal Complex.

Flexible crystalline solids exhibit unique properties in response to external stimuli like heat and light. However, challenges exist in developing crystalline solids that have similar degrees of flexibility as in solution. Herein, we report the preparation of the new flexible crystalline metal complex [Cd(CF3SO3)2(4-spy)4] (4-spy=4-styrylpyridine), which contains photoreactive 4-spy ligand. Unlike traditional solids, this metal complex displays solution state-like [2+2] photocycloaddition reactivity. Specifically, UV irradiation of the crystalline material leads to formation of the same diverse array of dimers and cis isomer that are generated by photoreaction in the solution state. In addition, the photoresponsive flexibility of the solid leads to a photosalient effect and photo-induced formation of pores. The origin of the solution state-like photoreactivity of the solid is related to properties of the Cd(II) cation and fluorinated CF3SO3 anion, and the multi-orientational arrangement of the 4-spy ligands.

Improving the diffraction quality of heat-shock protein 47 crystals.

Heat-shock protein 47 (HSP47) is a potential target for inhibitors that ameliorate fibrosis by reducing collagen assembly. In an effort to develop a structure-based drug-design system, it was not possible to replicate a previous literature result (PDB entry 4au4) for apo dog HSP47; instead, crystal forms were obtained in which pairs of dog HSP47 molecules interacted through a noncleavable C-terminal His-tag to build up tetramers, all of which had multiple molecules of HSP47 in the asymmetric unit and none of which diffracted as wellas the literature precedent. To overcome these difficulties, a two-pronged approach was followed: (i) the His-tag was moved from the C-terminus to the N-terminus and was made cleavable, and (ii) Adnectin (derived from the tenth domain of human fibronectin type III) crystallization chaperones were developed. Both approaches provided well diffracting crystals, but the latter approach yielded crystal forms with only one or two HSP47 complexes per asymmetric unit, which made model building less onerous.

Revealing Intrinsic Functionalization, Structure, and Photo-Thermal Oxidation in Hexagonal Antimonene.

Antimonene is one of the more exciting members of the post-graphene family with promising applications in optoelectronics, energy storage and conversion, catalysis, sensing or biomedicine. Efforts have been focused on developing a large-scale production route, and indeed, through a colloidal approach, high-quality few-layers antimonene (FLA) hexagons have been recently obtained. However, their oxidation behavior remains unexplored, as well as their interface, inner structure, and photothermal properties. Herein, it is revealed that the hexagons have an intrinsic surface functionalization with alkyl thiols that protects the core of the hexagonal flake against oxidation, and displayed inner defects related to the crystal formation during synthesis, as confirmed by cross-sectional scanning transmission electron microscopy energy dispersive X-ray spectroscopy (STEM-EDX) and temperature-dependent X-ray photoelectron spectroscopy (XPS) and selected area electron diffraction (SAED) analysis. A comprehensive study of temperature and laser power-dependent Raman spectroscopy on varying FLA hexagon thicknesses is carried out. Thinner flakes (<20nm) exhibited a blueshift and intensity decrease, contrasting with thicker ones resembling typical exfoliated flakes with a redshift. This work addresses a literature gap, providing insights into hexagonal FLA structure and characterization, and highlighting the influence of surface functional groups on oxidation behavior. Additionally, it emphasizes the potential of antimonene hexagons as building blocks for 2D heterostructures, including combinations with antimonene oxides and other 2D materials.

Enhanced photoelectrochemical CO2 reduction activity towards selective generation of alcohols over CuxO/SrTiO3 heterojunction photocathodes

Photoelectrochemical reduction (PECR) of CO2 to value-added chemicals and fuels will reduce the dependency on fossil fuels, also it will solve environmental issues that arise due to greenhouse gases. A heterojunction of CuxO/SrTiO3 with varying post-annealing temperature ranges from 300 to 600 °C (CS300-600) was synthesized by overlying the spin-coated SrTiO3 on electrodeposited Cu2O over the FTO glass substrate. The synthesized photoelectrode's crystallinity and phase formation significantly varied by varying the post-annealing temperature, which was characterized via XRD and Raman spectroscopy. Optical, morphological, type of heterojunction formation and elemental surface oxidation states of photoelectrodes were studied through UV–visible DRS spectrum, FE-SEM, and XPS analysis respectively. Electrocatalytic analysis such as Linear Sweep Voltammetry (LSV), and Electrochemical Impedance Spectrometry (EIS) was employed, thus it conforms to the highest photocurrent density (−1.38 mA/cm2 at −0.6V vs. Ag/AgCl), and low charge transfer resistance (RCT=0.412 kΩ) at the electrode-electrolyte interfaces for CS500 photoelectrode as compared to others photoelectrodes. PECR of CO2 to liquid product formation was evaluated by applying different potential ranges (0 to −0.6 V vs. Ag/AgCl). Highest methanol formation of 48.69 μmol.cm−2hr−1, which is approximately 9 times enhanced as compared to the pure Cu2O (5.62 μmol.cm−2hr−1) photoelectrode at 0 V vs Ag/AgCl for CS500 heterojunction. Optimization of overlaying SrTiO3 synthesis temperature for crystallization formation on Cu2O and applied photoelectrode potential findings could pave the way for designing other new heterojunction types for selective liquid alcohol production.

The emerging role of cryogenesis in cancer treatment

Cancer is one of the most lethal chronic diseases in the world. In the United States alone, over 1.7 million diagnosed new cases of cancer cases was reported in 2022 and over half a million people died due to complication regarding cancer in that same year. The mutation that gives rise to cancer cells occurs in normal cells and causes them to proliferate uncontrollably, obstructing essential organs and making the body more vulnerable to deadly infectious infections. In modern society, the combination of a sedentary lifestyle and exposure to unsafe molecules around the public has drastically increased the masss probability of mutation within their genetics and for cancer cells to proliferate. Cryogenesis therapy is the usage of cryogenic substances such as liquid nitrogen or argon gas to freeze and destroy the cancer cell. Cryogenesis generally involves the repetition of two steps: the freezing process and the thawing process. The freezing process is performed under extremely low temperatures and allows for the formation of ice crystals both on the inside and outside of the cell membrane, which in terms causes the rupture of the cell membrane. The thawing process is performed after the freezing process and allows the target cell to thaw; the thawing process is performed to induce osmotic shock and further induce the damage caused by the freezing process. The two cryogenesis cycles are repeated to reinforce the damage caused to the cancer cells. Compared with traditional therapies, cryogenesis therapy, as a non-invasive treatment, has The advantages of using cryogenesis are the therapys non-invasive treatment methods, pinpoint precision and accuracy, reduced side effects after the therapy, and repeatability. Although the cryogenesis process is still new in under development, it has the potential to be effective against the most lethal cancer types, such as lung cancer and brain cancer. This review explores a new treatment for cancer, in cryogenesis, that have minimal side-effect and discusses its mechanism and application to different type of cancer and combination effect.

Insights into Crystallization of Neuronal Nicotinic α4β2 Receptor in Polarized Lipid Matrices

Obtaining high-resolution 3D structures of membrane proteins through X-ray crystallography remains a longstanding bottleneck in the field of structural biology. This challenge has led to the optimization of purification methods to acquire high-yielding, pure proteins suitable for crystallization. In this study, we performed crystallization screenings of purified human α4β2 nAChR using a polarized in meso method. After reconstituting the detergent-solubilized α4β2 nAChR into the LCP matrix, the samples were incubated in a polarized lipid matrix using the RMP@LMx device developed in our laboratory. The results showed that under these conditions, the α4β2-nAChR-LFC 16 complex gave a mobile fraction &gt;0.8, suggesting that its diffusion in the polarized lipid matrix is favorable for crystal nucleation. Voltages above 70 mV restricted crystal formation due to sample dehydration. Furthermore, a lipid analysis using UPLC-ESI MS/MS revealed a profile necessary for preserving protein integrity and promoting diffusion across the LCP. We harvested a single crystal and subjected it to X-ray diffraction, resulting in reflections comparable to previous studies of the muscle-type nAChR from Torpedo californica. X-ray diffraction of a single crystal gave distinct low-resolution diffractions of protein nature. These findings lay the groundwork for further optimization of membrane protein crystallization in polarized in meso phases.

The key role of anti-solvent temperature in quantum dot/perovskite core-shell nanowire array solar cells

Combining perovskite with infrared quantum dots to construct a core-shell nanostructure nanowire array solar cell can increase the light absorption range and enhance the light absorption and carrier transport efficiency of the solar cell. However, the preparation of a perovskite absorber layer on a nanowire array with quantum dots often presents issues such as high roughness and a large number of lattice defects, which have a negative impact on the photovoltaic performance. The anti-solvent method is a commonly used technique to improve the quality of perovskite. The temperature variation of the anti-solvent can change solubility, and influence the reaction rate and crystal formation process of perovskite, thus affecting its photovoltaic performance. In this study, the quality of perovskite in the core-shell nanostructure nanowire array was improved by controlling the temperature of the anti-solvent (toluene). Experimental results show that as the temperature of toluene increases, the photovoltaic performance is gradually improved. When the toluene temperature was maintained at 75 °C, the device exhibited significantly improved photovoltaic performance with an efficiency of 12.64 %, surpassing the efficiency obtained without any anti-solvent modification. As the temperature of the anti-solvent increases, the absorption of visible and near-infrared light spectrum by the nanowire arrays is enhanced, which promotes the efficient generation of photo-generated carriers. Furthermore, defects in the nanowire arrays gradually decrease, leading to a reduction in carrier recombination. These findings provide valuable insights for advancing core-shell nanostructure nanowire array solar cells.

Synthesis and crystal structure of 1H-1,2,4-triazole-3,5-diamine monohydrate

The title compound, a hydrate of 3,5-diamino-1,2,4-triazole (DATA), C2H5N5·H2O, was synthesized in the presence of sodium perchlorate. The evaporation of H2O from its aqueous solution resulted in anhydrous DATA, suggesting that sodium perchlorate was required to precipitate the DATA hydrate. The DATA hydrate crystallizes in the P21/c space group in the form of needle-shaped crystals with one DATA and one water molecule in the asymmetric unit. The water molecules form a three-dimensional network in the crystal structure. Hirshfeld surface analysis revealed that 8.5% of the intermolecular interactions originate from H...O contacts derived from the incorporation of the water molecules.

Experimental investigation on the moisture movement behavior of granites

This study comprehensively investigates the hygric performance of two commonly used types of granite in masonry, each characterized by distinct porosity levels. A series of experimental tests, including capillary absorption, one-dimensional drying, cup methods, vacuum saturation, sorption/desorption isotherms, mercury intrusion porosimetry, and ultrasonic pulse velocity, was conducted in different directions and by using both pure water and NaCl solutions. The results highlight pronounced anisotropy in the granite’s hygric response, with significant directional differences in liquid and vapor moisture movement, as well as ultrasonic wave propagation. Granite with lower porosity and a finer pore structure exhibited hysteresis effects and more pronounced hygroscopic behavior, while granite with higher porosity showed greater capillary activity. The presence of salt crystals within the pore network significantly influences vapor and liquid transport properties, porosity, and moisture storage capacity. The gradual formation of sodium chloride crystals on drying surfaces noticeably altered drying kinetics, influenced by salt concentration and pore characteristics. These findings provide valuable insights into the hygric properties of granite, essential for understanding its durability and informing moisture transfer numerical models.

Palaeobiological and geochemical aspects of reptilian coprolites from a Maastrichtian Deccan volcano-sedimentary intertrappean deposit of central India

Cretaceous-Paleogene coprolite (fossilized faecal matter) records are significant in terms of providing direct palaeobiological evidence (from inclusions) in order to understand the diet of producer animal(s). In the past >150 years, research investigations (in India) have focussed on the Maastrichtian Type-A coprolite morphotype. Consequently, little information is available on the overall assemblage of Indian Maastrichtian vertebrate coprolites in terms of their morphological diversity, chemical composition, biotic-abiotic inclusions in the context of producer linkage(s) and geographic distribution within the Deccan volcano-sedimentary infra- and intertrappean deposits of India. Therefore, we present a detailed record of a coprolite assemblage from the Maastrichtian intertrappean deposits of Lotkheri, central India. This coprolite assemblage comprises five morphotypes based on their geometry, surface, and internal textures. Morphological considerations and biotic inclusions suggest that reptiles were the most likely producers of these ichnofossils. The associated faunal remains of reptiles (mainly chelonians and crocodilians) support this hypothesis. Dentalites or bite traces of Garfish (genus Lepisosteus) observed on the external surface of a few coprolite specimens (studied herein) are a rarity in the global fossil records. The analytical evidence confirm the phosphatic composition of the coprolites with the unique presence of three distinct morphologies (i.e. spherical, rods, and needles) of apatite crystals. Finally, we provide the chemical nature and plausible mechanism of apatite crystal formation via the chemical processes undergoing during the biomineralization of these crystals observed within coprolites.

Research progress of Mn-based low-temperature SCR denitrification catalysts.

Selective catalytic reduction (SCR) is a efficiently nitrogen oxides removal technology from stationary source flue gases. Catalysts are key component in the technology, but currently face problems including poor low-temperature activity, narrow temperature windows, low selectivity, and susceptibility to water passivation and sulphur dioxide poisoning. To develop high-efficiency low-temperature denitrification activity catalyst, manganese-based catalysts have become a focal point of research globally for low-temperature SCR denitrification catalysts. This article investigates the denitrification efficiency of unsupported manganese-based catalysts, exploring the influence of oxidation valence, preparation method, crystallinity, crystal form, and morphology structure. It examines the catalytic performance of binary and multicomponent unsupported manganese-based catalysts, focusing on the use of transition metals and rare earth metals to modify manganese oxide. Furthermore, the synergistic effect of supported manganese-based catalysts is studied, considering metal oxides, molecular sieves, carbon materials, and other materials (composite carriers and inorganic non-metallic minerals) as supports. The reaction mechanism of low-temperature denitrification by manganese-based catalysts and the mechanism of sulphur dioxide/water poisoning are analysed in detail, and the development of practical and efficient manganese-based catalysts is considered.

Advances in Gouty Arthritis Management: Integration of Established Therapies, Emerging Treatments, and Lifestyle Interventions.

Gouty arthritis, a prevalent inflammatory condition characterized by the deposition of monosodium urate crystals within joints, often results in debilitating pain and inflammation. Conventional therapeutic approaches, including nonsteroidal anti-inflammatory drugs, corticosteroids, and urate-lowering agents such as allopurinol and febuxostat, often have limitations such as adverse effects, drug interactions, and suboptimal patient compliance. This review presents a comprehensive overview of both established and emerging therapeutic strategies, developed between 2019 and 2024, for gouty arthritis; the review focuses on their mechanisms of action, efficacy, and safety profiles. Novel therapeutic approaches include pharmaceutical plant additives (e.g., Citrullus colocynthis, Atractylodes lancea), anti-inflammatory agents such as canakinumab and ozone therapy, and complementary therapies such as warm ginger compresses, Qingpeng ointment, and various lifestyle modifications. These strategies offer promising alternatives to conventional treatments by targeting uric acid metabolism, inflammatory pathways, and crystal formation, potentially reducing reliance on standard medications and minimizing adverse effects. Although therapies such as canakinumab have demonstrated significant efficacy in reducing gout flares, others such as polyphenol-rich foods offer favorable safety profiles. Further research, including large-scale clinical trials, is warranted to validate these findings and integrate these strategies into clinical practice to improve patient outcomes and quality of life.

Formation of flake-like DAAF crystals with tunable size realized on a microfluidic platform for binder-free initiator explosives

Flake-like energetic crystal has a great potential to achieve initiator explosive with high reactivity, low initiation threshold, high safety, and facile post-processing, but it has been limited for 3,3′-diamino-4,4′-azoxyfurazan (DAAF) by the difficulties in controlling crystal morphology. Here reported is a microfluidic preparation of flake-like DAAF crystals (f-DAAF) with tunable size by combined effect of the adding of facet-controlling agent (nigrosin alcohol soluble) and tuning of the external crystallization conditions. The results show that the crystal system of f-DAAF belong to monoclinic system, the (−201) facet is the largest exposed face. The f-DAAF possess high crystallinity, tunable flake aspect ratio from 6.15 to 66.8 and specific surface area from 2.57 to 5.67 m2·g−1. Molecular dynamics simulations were performed to investigate the selective interactions between the two molecules (facet-controlling agent and solvent) and different crystal faces of DAAF in a real experiment environment. Combined with the experimental results, a possible growth mechanism of the flake-like morphology was discussed. It is found that the f-DAAF not only possess lower impact sensitivity itself, but also can reduce the impact sensitivity of other explosives with high impact sensitivity. The electric explosion derived flyer initiation experiments show that the initiation sensitivity of f-DAAF is much lower than that of raw DAAF in micron size, and comparable to that of ultrafine DAAF. This work demonstrates the promising application potential of f-DAAF as high-performance initiator explosives with low initiation threshold and high safety, and also provides an effective way for their preparation.