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The efficient design and synthesis of energetic compounds with the highest possible energy and chemical stability has attracted enormous attention due to their high-tech applications. Here we show an energetic compound, 3,5-difluoro-2,4,6-trinitroaniline (8), the relationship between structure and properties is discussed based on the single-crystal diffraction data and several theoretical techniques. It exhibits exceptionally outstanding combination properties, high density (1.861 g cm−3 at 273 K), poor water solubility, high thermal stability (Td = 243°C), superior mechanical sensitivity (IS = 35 J, FS = 360 N), and acceptable detonation properties (VD = 8331 m s−1, P = 31.1 GPa), make it the potential candidate of insensitive high-energy material. [ABSTRACT FROM AUTHOR]

In the presence of ethylenediaminetetraacetic acid (EDTA), a straightforward hydrothermal method was conceptualized for the purpose of controlling the size and form of the zircon-type tetragonal phase of LaVO4:Eu nanostructures. Nanorods and nanosheaves have been selectively obtained by tuning the pH value. In particular, LaVO4:Eu nanorods covered by EDTA molecules are soluble in water. In addition, research on photoluminescence has demonstrated that Eu3+-doped LaVO4 nanorods exhibit significant red emission when exposed to ultraviolet light. This phenomenon has the potential to be utilized in a variety of disciplines, including visual display, catalysis, and biological imaging. [ABSTRACT FROM AUTHOR]

We report herein that bis(tricyclic) aromatic enes (BAEs) consisting of 6-6-6-membered frameworks such as acridine, xanthene, thioxanthene, and thioxanthene-S,S-dioxide act as a new class of organic luminophores that exhibit blue-to-green fluorescence in the solid state and in polymer film with good to excellent quantum yields. The BAEs were prepared by the palladium-catalyzed double cross-coupling reaction of phenazastannines or 10,10-dimethyl-10H-phenothiastannin with 9-(dibromomethylene)xanthene, 9-(dibromomethylene)thioxanthene, or 9-(dibromomethylene)-9H-thioxanthene-10,10-dioxide. Microcrystals or powder samples of the BAEs exhibited brilliant fluorescence with good to high quantum yields (Φ = 0.45–0.88). Furthermore, more efficient emission of blue-to-green light (Φ = 0.59–0.91) was observed for the BAEs dispersed in the poly(methyl methacrylate) (PMMA) films. Density functional theory (DFT) calculations suggest that the photo-absorption of the (thio)xanthene moiety-containing BAEs proceeds via π–π* transitions, whereas the optical excitation of 10,10-dioxido-9H-thioxanthene moiety-containing BAEs involves an intramolecular charge transfer from the acridine/thioxanthene part to the electron-accepting 10,10-dioxido-9H-thioxanthene moiety. [ABSTRACT FROM AUTHOR]

An understanding of the structural changes induced by the ovalization treatment of diamonds is necessary to produce crystals with controlled sizes and morphologies. In this investigation, the treatment of natural diamonds in a rotary vortex apparatus was used to modify the surface morphology of the particles and obtain the ovalized crystals. The size of the starting diamond crystals was in the 250–350 μm range. In the product of treatment in the rotary vortex apparatus, particles with sizes above 300 μm were ovalized, while those with sizes below 300 μm demonstrated irregular shape. The formation of particles of irregular shape during the treatment was caused by the fracture of the starting diamond crystals along the defect regions. The ovalized crystals were formed by "blunting" the edges and vertices of the starting crystals under the action of friction forces. The ovalized diamond consisted of a crystalline core and a defect shell. The crystals were subjected to oxidative etching to reveal the structural changes of the surface layers caused by the ovalization treatment. During oxidative etching, the ovalized crystals developed a system of etch pits over the entire surface. In contrast, the oxidative etching of the starting (untreated) diamonds showed the facet selectivity. [ABSTRACT FROM AUTHOR]

Crystals of β-LiNH4SO4 doped with 2 and 5 wt% of Cu2+ and Mn2+ were synthesized. The crystal structure was determined using X-ray diffraction, and the dispersion of refractive indices and birefringence was investigated. The study revealed that adding impurities increased the absolute values of the refractive indices for all crystal physical directions. As the concentration of Mn2+ and Cu2+ impurities increased to 5%, the average refractive index showed an almost linear increase, attributed to the increase in crystal density due to a decrease in the volume of the unit cell. Furthermore, the impurities of Mn2+ and Cu2+ ions significantly altered the absolute values of birefringence. The refractions, electronic polarizabilities, and dispersion parameters were calculated using the Sellmeier formula, showing that adding impurities increased the values of molar refractions and electronic polarizabilities. The study also found that introducing Mn2+ and Cu2+ impurities shifted the optical isotropic point to the long-wavelength part of the spectrum by approximately 26 and 31 nm, respectively. [ABSTRACT FROM AUTHOR]

Highly stable copper nanocluster (CuNCs) with aggregation-induced emission (AIE) properties was synthesized. α-, β-, and γ- MnO2 were utilized as quenchers, with CuNCs fluorescence quenching of 48.9%, 91.5%, and 96.6%, respectively. L-ascorbate-2-phosphate (AAP) was hydrolyzed by acid phosphatase (ACP), and ascorbic acid (AA) was formed. Then, MnO2 could be restored by AA, and the fluorescence of the CuNCs could be restored. An on–off–on detection platform with a high signal/noise ratio was constructed for the sensing of ACP. The fluorescence recovery rate of the CuNCs was related to the crystal forms of MnO2. Then, the equilibrium constants (K) for the reaction between AA and MnO2 were calculated to evaluate the reaction process. Compared with the K values of CuNCs/α-MnO2 and CuNCs/γ-MnO2, the K values for AA and β-MnO2 were maximum. The CuNCs/β-MnO2 system exhibited optimal fluorescence recovery for the sensitive detection of ACP. In the concentration range 0.005–0.06 U/mL, the detection limit was 0.0028 U/mL. The determination of serum ACP levels also revealed satisfactory results. This study provides novel insights into enhancing the sensitivity of the determination of quenchers in different crystal form. [ABSTRACT FROM AUTHOR]

To describe the optical activities of crystals, gyration tensors are necessary for all wavelengths of incident light. To date, few studies on direct calculations of gyration tensors from Bloch states have been conducted. Herein, a practical procedure to obtain gyration tensors of organic crystals is presented using the crystal orbital method. The extended Hückel method was adopted to evaluate the gyration tensors, epitomizing the one‐electron formulation. To confirm the validity of the formulation, the optical rotatory power of alanine and γ‐glycine was examined. The reproduced profiles of the optical rotatory power were consistent with the results of recent experiments. This is a general formulation of the one‐electron theory of optical activities for three‐dimensional crystals. In principle, the optical rotatory strength tensor is not invariant with translation. For systems with small unit cells, however, the formalism is quasi‐invariant with respect to translation. The quasi origin‐independent formalism is sufficiently substantial to be applicable to modern crystal optics. [ABSTRACT FROM AUTHOR]

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Crystals of β-LiNH4SO4 doped with 2 and 5 wt% of Cu2+ and Mn2+ were synthesized. The crystal structure was determined using X-ray diffraction, and the dispersion of refractive indices and birefringence was investigated. The study revealed that adding impurities increased the absolute values of the refractive indices for all crystal physical directions. As the concentration of Mn2+ and Cu2+ impurities increased to 5%, the average refractive index showed an almost linear increase, attributed to the increase in crystal density due to a decrease in the volume of the unit cell. Furthermore, the impurities of Mn2+ and Cu2+ ions significantly altered the absolute values of birefringence. The refractions, electronic polarizabilities, and dispersion parameters were calculated using the Sellmeier formula, showing that adding impurities increased the values of molar refractions and electronic polarizabilities. The study also found that introducing Mn2+ and Cu2+ impurities shifted the optical isotropic point to the long-wavelength part of the spectrum by approximately 26 and 31 nm, respectively. [ABSTRACT FROM AUTHOR]

Abstract Obstructive hydronephrosis is caused by various factors such as chronic inflammation and tumors. Eosinophils and chitinase-like proteins (CLPs) are involved in the pathogenesis of hydronephrosis in mice; however, the specific mechanisms remain unknown. In this study, we morphologically analyzed a novel mouse model of obstructive hydronephrosis from onset to progression to clarify the effects of eosinophils and CLP on the development of hydronephrosis and tumorigenesis. The primary change was slight eosinophil infiltration of the ureteropelvic junction, even at 1 week of age, followed by a significant increase in CLP expression in the urothelium at 5 weeks of age, which led to proliferation of the urothelium. At 8 weeks of age, polyps with eosinophilic inflammation and urothelial hyperplasia expressing high levels of CLP formed at the ureteropelvic junction, leading to hydronephrosis. At 60 weeks of age, all mice with hydronephrosis exhibited chronic eosinophilic inflammation and adenomas that progressed to adenocarcinomas with high CLP expression. In summary, inflammation and epithelial proliferation at the ureteropelvic junction began with a single infiltration of eosinophils at the juvenile stage in mice. Eosinophilic inflammation is associated with the development of hydronephrosis and urothelial hyperplasia, which may progress to urothelial adenocarcinoma due to increased CLP expression.

Azo dye derived from 8-hydroxyquinoline and 3-aminopyridine namely (E)-5-(pyridin-3-yldiazenyl)quinolin-8-ol (PQ8OL) and its palladium complex were prepared and was characterized by H-NMR, UV-Vis, and mass spectroscopies. The value of conductivity indicates that the palladium complex is non-ionic. The structure of PQ8OL dye has been solved from powder X-Ray by using Material Studio. The structure has been indicated to hydrazone form of PQ8OL dye. The PQ8OL has coordinated via nitrogen and oxygen atoms of quinoline. The UV-Vis transitions indicated that the palladium complex is square planer. The palladium complex appeared biological activity more than PQ8OL ligand. The prepared compounds appeared potential biological activity in the range of 0.6-2.0 mm against Staphylococcus aureus and E. coli bacteria. The PQ8OL ligand and its palladium complex showed potential inhibition where the inhibition was 1.0 and 6.0 mm for PQ8OL ligand and palladium complex respectively against Staphylococcus aureus. The inhibition for E. coli, by the ligand and its palladium complex was 2.0, and 7.0 mm, respectively. [ABSTRACT FROM AUTHOR]

There has been a longstanding debate on whether plutonic and subvolcanic rocks have a petrogenetic connection, and the Jurassic Shuikoushan caldera complex in South China serves as an ideal case study for unraveling this geological puzzle. SIMS U–Pb dating of zircon indicates the formation age of plutonic (granodiorite) and subvolcanic rocks (dacite porphyry and rhyolite porphyry) from the Shuikoushan caldera complex at ca.159 Ma. In terms of geochemical composition, granodiorite and dacite porphyry exhibit higher levels of MgO (1.98–3.63%), MnO (0.07–0.11%), FeOt (5.12–6.15%), Sr (342–547 ppm), and Ba (754–1200 ppm) compared to the rhyolite porphyry. Conversely, they show lower concentrations of Rb (2.04–27.1 ppm), as well as lower ratios of Rb/Sr (0.004–0.055) and Rb/Ba (0.004–0.023). The distinct but complementary geochemical characteristics between these rock types are evident in the Shuikoushan caldera complex. Overall, zircon grains from all three rock types exhibit similar negative ε Hf(t) values (–8.1 to –12.4) with high δ 18O values (8.3–9.7‰), suggesting a common source region. Based on lithological and geochemical evidence, it is proposed that the rhyolite porphyry represents extracted melt from the mush reservoir. In contrast, the granodiorite and dacite porphyry are residual melts enriched in cumulates. This interpretation supports the idea that crystal–melt segregation processes were crucial in connecting the late Jurassic subvolcanic and plutonic rocks within the Shuikoushan complex.

为帮助食品生产商和消费者选择适用于不同应用途径的黄油，并为生产更受消费者喜爱的黄油替代品提供理论支持，选取了11个国家的黄油并提取黄油乳脂，对黄油及黄油乳脂的理化性质进行了系统的比较评价。结果表明：11个国家黄油中的脂肪、水分、蛋白质含量和滑动熔点分别为82.97%～86.40%、12.84%～16.14%、0.45%～0.78%、31.5～33.9 ℃，酸值（KOH）和过氧化值分别不超过0.32 mg/g、0.029 g/100 g。中国黄油的L值最高（86.87），而新西兰黄油的b值最高（35.28）。所有黄油共检出29种脂肪酸和42种甘油三酯，蛋白质主要由αs1-酪蛋白、 β-酪蛋白、κ-酪蛋白、α-乳白蛋白和Adipophilin组成。爱尔兰黄油的不饱和脂肪酸含量最高（35.65%），固体脂肪含量（SFC）较低，而美国、荷兰和澳大利亚黄油的饱和脂肪酸和SFC含量较高。不同国家的黄油和黄油乳脂的晶体均为均匀精细的球晶，其中美国黄油和黄油乳脂的晶体均呈现部分聚集，且绝大多数晶体主要由β′型晶体组成。质地和流变学分析表明，爱尔兰黄油和黄油乳脂的硬度最低，所有黄油和黄油乳脂都表现出良好的黏弹性和剪切变稀性能。综上，不同国家黄油在基本理化性质、脂肪酸和甘油酯组成、SFC及硬度等方面存在差异，在食品工业中需要根据成品、加工工艺等有针对性地选择黄油，在新型人造奶油的构建中，也可依据各黄油特点进行定向研究。For assisting both food producers and consumers to select butter for specific application, and providing support for the production of butter alternatives with enhanced consumer acceptability, butters from eleven countries were collected and butter oils were extracted. The physicochemical properties of butters and butter oils were comparatively evaluated. The results showed that the contents of fat, moisture, protein and melting point of butters were in the ranges of 82.97%-86.40%, 12.84%-16.14%, 0.45%-0.78% and 31.5-33.9 ℃ respectively, the acid value and peroxide value did not exceed 0.32 mgKOH/g and 0.029 g/100 g, respectively. The L value of China butter was the highest (86.87), while b value of New Zealand butter was the highest (35.28). A total of 29 fatty acids and 42 triglycerides were detected in all butters, and the proteins were mainly composed of αs1-casein, β-casein, κ-casein, α-lactalbumin, and Adipophilin. Ireland butter had the highest content of unsaturated fatty acids (35.65%) and lower solid fat content (SFC), while butters from America, Netherlands and Australia had higher contents of saturated fatty acids and higher SFC. The crystals of butters and butter oils from different countries were all uniform and fine spherical crystals, in which the crystals of American butter and butter oil were partially aggregated, and the majority of crystals were mainly composed of β′ crystal. The texture and rheological analysis showed that Ireland butter and butter oil exhibited the lowest hardness, and all butters and butter oils exhibited good viscoelastic and shear thinning. In conclusion, there are differences in the basic physicochemical properties, fatty acid and glyceride compositions, SFC, and hardness of butter from different countries. In the food industry, targeted selection of butter is required based on products, processing techniques, etc. In the construction of new types of margarine, targeted research can also be conducted based on the characteristics of butters.

CaCO3 has long been used as a filler to increase many properties of the material. The filler commonly consists of inexpensive materials that replace some volume of the more expensive materials, which can reduce the cost of the final product. CaCO3 morphology that can be used as filler depends on the filler's function, such as filler for paper, paint, rubber, or composite. A filler for composite materials is needed to increase interfacing interactions between the particulate fillers and the matrix. So, the particulate in a broader shape will be the best choice to function for such filler. In this research, in an attempt to increase the interfacing interaction, CaCO3 morphology was modified in such a way through crystal lattice modification assisted by sulfate incorporation and vibration. SEM analysis was implemented, and showed that the research successfully produced novel morphology in branchy-like polymorphs. FTIR analysis also proved that the crystal lattice has been modified. The morphology in branchy-like polymorph is supposed to increase interfacing interaction between CaCO3 as the filler and the matrix. The methods are also supposed to be implemented as the research is scaled up to commercial scale.

The recognition of the importance of nanostructures is mainly due to the development of nanotechnology. For further developments in materials sciences, a concept that integrates nanotechnology with material chemistry to fabricate functional materials has to be proposed. Nanoarchitectonics will carry out this task. In nanoarchitectonics, we architect functional material systems from nano-units (atoms, molecules, nanomaterials). The methodology is not specific to any particular material or application. It covers a wide range. Therefore, nanoarchitectonics can be thought of as the method for everything in materials science. As typical demonstrations for usages of nanoarchitectonics, this review paper presents our work on nanoarchitectonics for supercapacitors. We divide it into two categories with different approaches. The first is the development of carbon materials as supercapacitor electrode materials from biomass. The second category is preparing carbon materials using structures created by supramolecular assembly of fullerenes such as C60 and C70. By presenting examples using opposite starting materials, a complex natural material, and an ultimately simple molecule, we will demonstrate the versatility and breadth of possibilities of this approach. [ABSTRACT FROM AUTHOR]

Organic luminescent solid materials have attracted much attention due to practical applications such as sensor materials and optical waveguides. We have previously reported that inverse type diarylethenes exhibit strong emission in crystal without causing aggregation‐caused quenching. However, the emission color was limited to mainly green. To tune the emission color, in this work, we newly synthesized inverse type diarylethenes having a shortened π‐conjugation length or a polar substituent and investigated their fluorescence properties in solutions and crystals. The crystals exhibited various emission colors from blue, green, yellow to red depending on the molecular structure. The emission color changes of the crystals were induced by the intermolecular interactions such as CH‐π interactions in addition to the shortened π‐conjugation length and the intramolecular charge transfer character. [ABSTRACT FROM AUTHOR]

The article presents a model of the thickness of the surface layer of YBCO crystals, from which its domain structure follows. It is shown that in the surface nanolayer, the temperature of the transition to the superconducting state increases by 2 times compared to the bulk phase. Lamels in the monodomain are determined as Abrikosov vortices, and there are 15 of them in the surface layer of YBCO. [ABSTRACT FROM AUTHOR]

The effect of structure of organic additives on the electrodeposition behavior of Zn from alkaline zincate solution and its crystal morphology was investigated. Zn was electrodeposited on an Fe electrode at 20-1000 A·m-2, 2.4 x 104 C·m-2, 300K from unagitated zincate solutions containing the various organic additives as a leveling agent. The suppression effect of additives on the charge transfer and diffusion of ZnO22- ions in Zn electrodeposition corresponded to the number of adsorption site per a straight chain molecule of polymer. The effect of polymer alone on the decrease in size of Zn platelets crystals was small, but the crystal size significantly decreased with coexistence of low molecular additive. The crystal size of deposited Zn decreased in spite of small suppression effect on Zn deposition, showing that the crystal size of deposited Zn doesn't depend on the overpotential for deposition. With coexistence of low molecular additive with polymer, the crystal of deposited Zn was fine regardless of kind of polymer even though Zn deposited at the diffusion control of ZnO22- ions. [ABSTRACT FROM AUTHOR]

In this study, we propose novel three-layer composite scintillators designed for the simultaneous detection of different ionizing radiation components. These scintillators are based on epitaxial structures of LuAG and YAG garnets, doped with Ce3+ and Sc3+ ions. Samples of these composite scintillators, containing YAG:Ce and LuAG:Ce single crystalline films with different thicknesses and LuAG:Sc single crystal substrates, were grown using the liquid phase epitaxy method from melt solutions based on PbO-B2O3 fluxes. The scintillation properties of the proposed composites, YAG:Ce film/LuAG:Sc film/LuAG:Ce crystal and YAG:Ce film/LuAG:Ce film/LuAG:Sc crystal, were investigated under excitation by radiation with α-particles from a 239Pu source, β-particles from 90Sr sources and γ-rays from a 137Cs source. Considering the properties of the mentioned composite scintillators, special attention was paid to the ability of simultaneous separation of the different components of mixed ionizing radiation containing the mentioned particles and quanta using scintillation decay kinetics. The differences in scintillation decay curves under α- and β-particle and γ-ray excitations were characterized using figure of merit (FOM) values at various scintillation decay intensity levels (1/e, 0.1, 0.05, 0.01). [ABSTRACT FROM AUTHOR]

Stimuli‐responsive organic luminescent crystals have attracted significant attention in recent years for their potential in sensor and memory applications. While turn‐on luminescence is superior in detection sensitivity compared with turn‐off luminescence, the development of organic crystals that exhibit turn‐on luminescence in response to multiple stimuli remains a significant challenge. Herein, the crystals of chiral bisimidazolyl 1,1′‐bi‐2‐naphthol (BINOL) dimethyl ether have exhibited a dual‐stimuli‐responsive turn‐on luminescence based on two distinct mechanisms. In the crystalline state, luminescence was substantially quenched by the intermolecular hydrogen bonds between the imidazole rings. Mechanical stimulation induced a transition to a blue‐violet‐emissive amorphous state. In contrast, thermal stimulation produced an orange luminescence, attributed to excited‐state intramolecular proton transfer (ESIPT) luminescence from thermally demethylated products. Furthermore, the thermally induced state exhibited circularly polarized luminescence (CPL), marking a rare instance of stimuli‐responsive turn‐on CPL in a solid‐state system. This study provides new insights into environmental and structural factors for solid‐state luminescent properties and advances the design guidelines for multifunctional luminescent sensors. [ABSTRACT FROM AUTHOR]

The porosity of freshwater ice and sea ice is one of the main parameters that determine their strength. The strength of ice varies over a wide range of values, and the differences in the intensity of the mechanisms of ice porosity formation in different water areas can be one of the possible reasons for these variations. The water mass contains gases in two forms: gases dissolved in the water mass, as well as gas bubbles that are formed when wind waves break up, and bubbles that float up from the seabed. This article presents the results of an analysis of the role of each of these forms in the formation of gas inclusions (pores) in the crystal structure of ice. The results showed that the main source of gas pores in ice crystals is the gas bubbles coming to the surface from the bottom, formed during the decomposition of bottom sediments or during gas leaks from near-bottom oil and gas fields. The possibility of gas bubbles occurring and rising to the ice–water boundary depends on the presence of bottom sources of the gases, the intensity of dissolution of the bubbles and the depth of the water area. Therefore, the variation in the porosity and the strength of ice over the space of the water areas can be associated with the changes in their depths, and the presence and location of the natural gas sources. [ABSTRACT FROM AUTHOR]

Nicotiana tabacum leaves are mainly used in the production of cigarettes and cigars all over the world, and a large amount of waste materials will be produced in the process. High-value scopoletin can be extracted and separated from waste materials, but there are some problems, such as low purity of products and inability of large-scale production. In this study, we established an efficient and stable method for producing high-purity scopoletin from waste tobacco by containing acetone reflux extracting with dynamic axial compression-high performance liquid chromatography (DAC-HPLC) separating. In particular, the extraction system makes the scopoletin fully extracted through continuous reflux, the DAC-HPLC system makes the high-purity scopoletin repeatedly obtained, and the DAC-HPLC system was first used for scopoletin. Finally, related to the waste tobacco power, the yield of scopoletin is 1.9%, and its HPLC purity is 99.94%. Additionally, a preparation method for the colorless needle crystal of scopoletin was established. Meanwhile, it has a strong antioxidant activity by testing the scavenging activity of the DPPH free radical and the Fe3+ reducing power. And its spatial structure was identified by an X-ray diffractometer, which laid a good foundation for in-depth study of scopoletin. [ABSTRACT FROM AUTHOR]

The charge‐transfer (CT) interactions between organic compounds are reflected in the (opto)electronic properties. Determining and visualizing crystal structures of CT complexes are essential for the design of functional materials with desirable properties. Complexes of pyranine (PYR), methyl viologen (MV), and their derivatives are the most studied water‐based CT complexes. Nevertheless, very few crystal structures of CT complexes have been reported so far. In this study, the structures of two PYRs‐MVs CT crystals and a map of the noncovalent interactions using 3D electron diffraction (3DED) are reported. Physical properties, e.g., band structure, conductivity, and electronic spectra of the CT complexes and their crystals are investigated and compared with a range of methods, including solid and liquid state spectroscopies and highly accurate quantum chemical calculations based on density functional theory (DFT). The combination of 3DED, spectroscopy, and DFT calculation can provide important insight into the structure‐property relationship of crystalline CT materials, especially for submicrometer‐sized crystals. [ABSTRACT FROM AUTHOR]

Necrotizing infundibular crystalline folliculitis (NICF) is a rare type of necrotizing folliculitis. The disease typically manifests as folliculocentric papules arising in a seborrheic distribution. Only 23 cases exist in the literature. Most reported cases have arisen spontaneously, but a small number of drug‐induced cases in the setting of epidermal‐derived growth factor, vascular endothelial‐derived growth factor, or PD‐1 inhibitor therapy have been reported. Colonization by bacteria and/or yeast occurs frequently. The etiology remains unknown, but some suggest a complex interplay with an aberrant microbiome, sebaceous gland dysfunction, and perturbed EGFR signaling in follicular infundibula. Histopathologic findings include rupture of follicular epithelium, neutrophilic inflammation, and nodular cup‐shaped crystal deposits. We present a case of spontaneous, recurrent NICF in an inverse pattern in the inguinal region. [ABSTRACT FROM AUTHOR]

Fluorescent tiny molecules that are resistant to acid have long been the center of interest. The nitrogen atoms on benzyl cyanide were sp hybridized, while the two nitrogen atoms at pyrimidine were sp2 hybridized in the primary structure that we constructed. With the addition of a protonic acid (H2SO4, CH3SO3H, and HF), the nitrogen atoms at acridine underwent sp3 hybridization, which caused the hydrogen protons to interact with the three types of nitrogen atoms to varying degrees. This distribution of the electron cloud density led to a decrease in fluorescence emission. Furthermore, Gaussian 09 software and DFT calculations were used to model its orbital conformation, which is the highest occupied molecular orbital—lowest unoccupied molecular orbital (HOMO–LUMO). Furthermore, its crystal structure was assigned to the orthorhombic system with stronger non-homogeneity (a = 8.9160 (4) Å, b = 44.289 (3) Å, c = 9.6131 (7) Å, α = 90°, β = 90°, γ = 90°, V = 3796.0 (4) Å3, z = 4, Dc = 1.244 g/cm3). [ABSTRACT FROM AUTHOR]

The temperature changes of the relative elongation (Δl/l0)i and refractive indices ni(T) of rubidium sulfate crystals in the region of low temperatures are investigated in the work. The linear dimensions and volume of the crystal decrease with a decrease in temperature, and the parameters (Δl/l0)i are anisotropic. The values of ni increase with decreasing temperature for all crystal physical directions, and the intersection of the curves nz(T) and nx(Т) at a temperature of Т = 85 K occurs. This indicates the existence of an optical isotropic point in this crystal, which is confirmed by independent temperature measurements of the angle between the optical axes. It is shown that rubidium sulfate crystals are optically biaxial, with the angle between the optical axes equal 2 V = 41.5° at room temperature. With decreasing temperature, it decreases almost linearly, so that at Т = 85 K the crystal changes from optically biaxial to optically uniaxial (2 V = 0°). The temperature changes of the values of electronic polarizability αi were calculated. It was shown that αi increases slightly as temperature decrease, so that in the region where the optical isotropic point exists, the values αх and αz are equal to each other. [ABSTRACT FROM AUTHOR]

The authors investigate the mechanism behind the formation of luminescence centers inside LiF crystals in the short-wave range (400–500 nm). The studied centers are found to be intrinsic crystal lattice defects, created by a radiation–thermal process. The proposed center model is obtained in the NaF lattice. It is established that new centers in sodium fluoride allow short-wave luminescence to be obtained in the yellow-green range. [ABSTRACT FROM AUTHOR]

OBJECTIVE: The aim of this work was to report the prevalence of computed tomography (CT)-detected intra-articular mineralization. DESIGN: We included participants from the Multicenter Osteoarthritis (MOST) Study. At the 12th year visit of the MOST study, bilateral knee CTs were first obtained. All participants also had posteroanterior and lateral radiographs of bilateral knees and completed standard questionnaires. Knee radiographs were assessed for Kellgren & Lawrence grade (KLG) and radiographic evidence of intra-articular mineralization. CT images were scored using the Boston University Calcium Knee Score (BUCKS) for cartilage, menisci, ligaments, capsule, and vasculature. Prevalence of intra-articular mineralization was computed for the total sample, and stratified by age, sex, race, Body Mass Index (BMI), presence of frequent knee pain, and KLG. We also determined distribution of mineralization in the cartilage and meniscus, and co-localization. RESULTS: 4140 bilateral knees from 2070 participants were included (56.7% female, mean age 61.1 years, mean BMI: 28.8 kg/m2). On radiographs 240 knees (5.8%) had intraarticular mineralization, while CT-detected mineralization was present in 9.8% of knees. Prevalence of hyaline articular and meniscus mineralization increased with age and KL grade, and was similar by sex, BMI categories, and comparable in subjects with and without frequent knee pain. Mineralization tended to be ubiquitous in the joint, most commonly involving all three (medial/lateral tibiofemoral and patellofemoral) compartments (3.1%), while the patellofemoral compartment was the most involved compartment in isolation (1.4%). CONCLUSIONS: CT of the knee provides greater visualization of intra-articular mineralization than radiographs and allows better localization of the crystal deposition within the joint. Further studies should focus on the co-localization of intra-articular crystal deposition and corresponding magnetic resonance imaging (MRI)-features of knee osteoarthritis (OA).

In our paper we apply the Jacobi elliptic function (JEF) expansion method to obtain exact solutions to the system of equations governing nematic liquid crystals, a system of high importance in nonlinear optics with numerous physical applications. We obtain solutions that are second-order polynomials in terms of JEFs for both the wave function and the tilt angle of molecular orientation. The solutions differ from previously obtained solutions in including both traveling and solitary wave solutions, with and without chirp. They also include the longitudinal dependence of coefficients in the equations, allowing for the management of both the dispersion and diffraction. Only two parameters of the differential equation need to be defined in terms of other coefficients, providing a wide range of flexibility when it comes to constructing solutions.

1-Ethyl-3-methylimidazolium acetate ([C2mim]OAc) is the most commonly used cellulose-dissolving ionic liquid and has been extensively studied for biorefinery applications. Although [C2mim]OAc had been considered to be a liquid, we here found [C2mim]OAc crystals at room temperature (around 25 °C) with a melting point of 44 °C. A plausible reason for the crystallization is shearing stress. [C2mim]OAc seed crystals led to the crystallization of liquid [C2mim]OAc.

Dysprosium-Chromium co-doped bismuth ferrite (Bi0.9Dy0.1Fe1-xCrxO3, x = 0, 0.05, and 0.1) nanoparticles were prepared by the sol–gel technique. The formed gel, held in an evaporating dish, was burned in a hot oven at 210 °C to form fluffy ash. The ground-burnt ash was sintered in a temperature-programmed electric furnace for 5 h at 820°C. The XRD results confirmed that all the prepared samples were in a rhombohedra structure with space group R3c. The XRD analysis revealed that the crystallite size decreased from 19.75 nm to 17.97 nm as the co-dopants increased. The energy dispersive x-ray (EDX) spectroscopy confirmed the presence of the ions as per the stoichiometry ratio. The VSM magnetic measurements revealed that the magnetic parameters, saturation magnetization (Ms), and remnant magnetization (Mr) relatively increased from 1.34 emu/g to 1.63 emu/g, and 0.262 to 0.412, respectively, with increasing the co-dopants, but the coercive field decreased. The UV–Vis measurement showed that the energy band gap (Eg) increased from 1.93 eV to 2.15 eV as the concentration of the co-dopants increased from x = 0 to x = 0.10.

Nanoscaled YAG:V powders were synthesized using low-temperature polymer-salt method. A comparison of their structure with monocrystals structure was performed. Structure, morphology and chemical composition of materials were studied using XRD, SEM and energy-dispersive X-ray spectroscopy. Estimation of average sizes of nanocrystals and crystal cell parameters was performed based on XRD data. The results were compared with the results obtained earlier for YAG:V monocrystals. Nanopowders synthesized at 1000 °C consist from microscopic aggregates of YAG:V nanocrystals with average size of 43 nm and crystal structure characteristic for YAG monocrystals. It was found that V3+ incorporation and their substitution of aluminum ions leads to distortion of crystal cell. It was shown that this phenomenon is observed both in YAG:V monocrystals and nanopowders synthesized using low-temperature polymer-salt method. The infrared spectroscopy data shows the similarity of the monocrystal and nanopowders structure. Obtained powders can be applied for fabrication of light-absorbing optical ceramics and organo-inorganic composites.

In recent years, phase change materials (PCMs) have received extensive attention because of their applications in many fields, such as construction, semiconductor, energy and intelligent response switch. Organic‐inorganic hybrid materials (OIHMs) are wide applied in the preparation of PCMs due to their controllability of organic and inorganic components. In this study, we successfully synthesized an organic‐inorganic hybrid material (BTTD)MnCl4 (compound 1, BTTD=[(CH3)2NCH2Cl(CH2)3CH2ClN(CH3)2]. The purity of compound 1 was confirmed by PXRD. The crystal structure of compound 1 was analyzed at 300 K, 381 K and 400 K. The three different crystal structures prove the phase change of compound 1. According to the result of differential scanning calorimeter (DSC), the phase transition of compound 1 is reversible. Moreover, the measured bandgap (Eg) of 1 is 2.25 eV. The dielectric constant of compound 1 fluctuates near 370 K, indicating the changes of electrical properties, so compound 1 can be used to cut off circuit. This temperature is close to the boiling point of water under standard ambient conditions. Therefore, this work provides a new direction for the design of intelligent response switch for electric kettle. [ABSTRACT FROM AUTHOR]

The ninth annual international G-CAN research symposium was held in La Jolla, CA on the 7th and 8th of November 2023. This hybrid meeting, a live face-to-face and virtual live symposium, was attended by 191 participants. Over 20 research abstract submissions were received from early-career investigators, for plenary oral and poster presentations. Here, we present the 20 accepted, lightly edited abstracts from the early-career presenters consenting to have their materials published. We thank and congratulate the presenters for their work and contributions to the meeting. [ABSTRACT FROM AUTHOR]

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Background: The current work reviews the psychosocial factors associated with different urinary methamphetamine concentration levels. Methods: From April to November 2023, 243 participants from Baghdad's Al-Ataa Hospital were the subjects of a cross-sectional descriptive analysis study. We included 73 patients in this study. Result: The urinary methamphetamine concentration levels were from 3 to 92,274 ng/ml, with a mean ± SD of 10,873.6 ± 18,641. Patients diagnosed with major depression disorder exhibited higher scores on GHQ-30, UCLA, MOAS, and BDI-II with a significant P-value of 0.0001, 0.001, 0.0001, and 0.0001, consequently with an effect size of 0.015, 0.001, 1.05, and 3.24, respectively. Conclusions: The multi-screening test can produce a false positive. It frequently interferes with other drugs, especially antidepressants. This will result in patients being stigmatized and accused. On the other hand, those who accidentally come into contact with crystal smoke will experience the same withdrawal symptoms as the addicted patients. Their urinary methamphetamine level (titer) could have negative results. Urinary methamphetamine levels should be zero in healthy patients. In this situation, screening tests, expert opinion, and urine methamphetamine testing are strongly recommended. [ABSTRACT FROM AUTHOR]

Purpose: Transmission electron microscopy (TEM) is widely used to study the ultrastructure of bone. The mineral of bone occurs as polycrystalline mineral plates about 3 to 6 nm in thickness. A problem in using TEM to make quantitative analyses of bone is that the orientation of the plates with respect to the plane of the section being imaged is expected to affect their apparent thickness. The purpose of this study was to test if this was true, if the apparent thickness of plates changed substantially as a result of tilt of the section. Methods: We prepared TEM sections of samples of cortical human bone by ion beam milling, orienting one section parallel to the collagen fibril axes and one perpendicular to them. We obtained TEM bright field and HAADF images of these sections, tilting the sections up to ± 20° at 2° intervals and measuring the apparent thickness of individual mineral platelets at each angle of tilt. Results: Thickness appears to double as section is tilted ± 20°. True thickness of plates is determined by tilting the section along an axis parallel to the plate orientation and determining the minimum apparent thickness. However, as plates are tilted away from minimum-thickness orientation, they become less well-resolved, disappearing when tilted more than 20°. We therefore also measured apparent thickness of only the darkest (most electron scattering) plate images in an untilted section and obtained the same average thickness as that obtained by tilting. Conclusion: We conclude that tilting of the section is not necessary to obtain an accurate measurement of the thickness of mineral plates. [ABSTRACT FROM AUTHOR]

ZnO and Zn(0.97-x)Al0.03MnxO (x = 0.00 (AlMnZ0), 0.04 (AlMnZ4), 0.05 (AlMnZ5) and 0.06 (AlMnZ6)) nanopowders that have been synthesized in powder form by using coprecipitation method at powder-based low temperature are zinc chloride (Sigma Aldrich), manganese (II) chloride tetrahydrate (Sigma Aldrich), and aluminum chloride hexahydrate (Sigma Aldrich). The powder of zinc chloride, aluminum chloride hexahydrate and manganese (II) chloride are dissolved in 0.5 M HCl, then a precipitating agent is added in the form of NaOH 5 M base into the solution by slowly dropping NaOH 5 M solution into the precursor until a pH of 10 is reached which causes the clear and transparent solution turns into milky white. In order for the reaction to run perfectly, the stirring process is carried out in a hot plate stirrer for 90 minutes at a temperature of 85 °C. After the solution is formed, it is washed with distilled water repeatedly until there is no impurities and it is filtered with filter paper to separate the precipitate from the solution. X-ray Diffraction (XRD) and Ultra Violet Visible (UV-VIS) Spectroscopy have been used to characterize ZnO nanopowder products through (Al+Mn) doping. The results show that AlMnZ0, AlMnZ4, AlMnz5 and AlMnZ6 nanopowder has the form of a hexagonal wurtzite crystal phase with a crystal size of ~38.03881-47.57561 nm. The optical band gap of ZnO nanopowder can be increased by atomic doping (Al+Mn). The increase in the optical band gap of AlMnZ0, AlMnZ4, AlMnZ5 and AlMnZ6 nanopowder is related to the Burstein-Moss effect, that is when (Al+Mn) atoms are successfully incorporated into ZnO nanopowders, there is a vacancy of the oxygen atom in the host crystal. [ABSTRACT FROM AUTHOR]

Background: CisPro/transPro isomerism at the prolyl amide bond is a fundamental dynamism governing protein folding, structure, and functions. Since cisPro crystal structures are rare, the interactions influencing their structures are less understood, unlike transPro. Crystal data for the sterically hindered pivaloyl‐cisProlyl amide bond (2,2‐dimethyl‐1‐(1‐pyrrolidinyl)‐1‐propanone, Piv‐cisPro) were particularly lacking for decades. Here we introduce Piv‐Pro‐Xaa‐OMe dipeptides which crystallize with the elusive Piv‐cisPro (Xaa is Leu/Ile) and the abundant Piv‐transPro (Xaa is Gly/Phe) conformers. Results: Natural bond orbital, quantum theory of atoms in molecules, and density functional theory calculations performed on these crystal structures and on the rotamers of the pivaloyl group reveal the presence of two constant n➔σ* interactions and a network of varying van der Waals interactions with unfavorable energies influencing this cisPro/transPro dynamism. Both conformers are hence energetically frustrated. The Piv‐cisPro amide bond distorts significantly to lower its energy by avoiding hard sphere clashes. Still, only in a narrow range of 12° of rotation along the CαPiv‐CβPiv bond, the Piv‐cisPro energies are relatively more favorable than Piv‐transPro. Piv‐cisPro crystallizes within this range. Conclusions: Interactions that constrain the CαPiv‐CβPiv bond within this 12° range can further stabilize Piv‐cisPro in crystals. Current results provide the first insights into interactions governing Piv‐Pro amide bond isomerism. [ABSTRACT FROM AUTHOR]

The conformation of tetrahydrofuran (THF) molecules in vapor has been the subject of considerable computational and experimental studies, the most recent by Park and Kwon stated that the difference between the most stable, twisted C2 conformer and the bent Cs conformer is 17 ± 15 cm−1. Because of low symmetry, all modes from both conformers are allowed in the Raman and infrared spectra. In 1982, Aleksanyan and Antipov observed the emergence of two Raman bands at 249 and 303 cm−1 at 20 K, while only one band at 293 cm−1 was present in solid THF at 142. They assigned the 249 cm−1 band to the restricted pseudorotational motion of THF in the solid state, because on heating, the band diminishes and is too weak to be observed near melting point (at 142 K). Cadioli et al. reported a study of the vibrational spectrum of tetrahydrofuran, giving a complete assignment of all bands including those present in the low-temperature Raman spectrum at 85 K and infrared bands observed at 90 K. They assigned the band at 242 cm−1 in the Raman spectrum at 85 K as an overtone of the lowest normal mode (pseudorotational mode), while the 299 cm−1 band in the same spectrum was assigned as a radial mode. In the following, low-temperature Raman spectra of solid THF together with the Raman matrix isolated spectrum of THF in air will be presented and compared to published data. Our results indicate that the band observed at 245 cm−1 at 10 K is too strong to be assigned as an overtone, since its intensity is of the same magnitude as the 299 cm−1 band. [ABSTRACT FROM AUTHOR]

The porous structure of snow becomes denser with time under gravity, primarily due to the creep of its ice matrix with viscoplasticity. Despite investigation of this behavior at the macroscopic scale, the driving microscopic mechanisms are still not well understood. Thanks to high‐performance computing and dedicated solvers, we modeled snow elasto‐viscoplasticity with 3D images of its microstructure and different mechanical models of ice. The comparison of our numerical experiments to oedometric compression tests measured by tomography showed that ice in snow rather behaves as a heterogeneous set of ice crystals than as homogeneous polycrystalline ice. Similarly to dense ice, the basal slip system contributed at most, in the simulations, to the total snow deformation. However, in the model, the deformation accommodation between crystals was permitted by the pore space and did not require any prismatic and pyramidal slips, whereas the latter are pre‐requisite for the simulation of dense ice. Plain Language Summary: Knowledge of snow settlement is essential for many applications, such as paleoclimatology and avalanche forecasting. Snow densification is mainly driven by time dependent and irreversible deformations. Simulating this highly nonlinear behavior for intricate microstructures is time‐consuming, leading to a scarcity of studies and a limited understanding of the underlying microscale mechanisms. In this study, we took advantage of an advanced numerical solver to calculate the behavior of 3D imaged snow samples and compared it with in situ experiments. Our analysis has shown that the crystalline structure must be taken into account, but the discrepancy between experiments and simulations suggests the existence of other mechanisms, particularly between snow grains. Interestingly, deformation mechanisms other than those required to simulate dense ice have been observed. Key Points: Ice in snow cannot be considered as homogeneous, individual crystals are shown to impact snow creepThe models shows that basal glide of a few ice zones supports most of the snow deformationIn the simulations, the contribution of the hard slip systems is negligible, and deformation accommodation is enabled by the pore space [ABSTRACT FROM AUTHOR]

We introduce the edge Schur functions E λ that are defined as a generating series over edge labeled tableaux. We formulate E λ as the partition function for a solvable lattice model, which we use to show they are symmetric polynomials and derive a Cauchy-type identity with factorial Schur polynomials. Finally, we give a crystal structure on edge labeled tableau to give a positive Schur polynomial expansion of E λ and show it intertwines with an uncrowding algorithm. [ABSTRACT FROM AUTHOR]

Molecular dynamics (MD) simulations are routinely performed of biomolecules in solution, because this is their native environment. However, the structures used in such simulations are often obtained with X-ray crystallography, which provides the atomic coordinates of the biomolecule in a crystal environment. With the advent of free electron lasers and time-resolved techniques, X-ray crystallography can now also access metastable states that are intermediates in a biochemical process. Such experiments provide additional data, which can be used, for example, to optimize MD force fields. Doing so requires that the simulation of the biomolecule is also performed in the crystal environment. However, in contrast to simulations of biomolecules in solution, setting up a crystal is challenging. In particular, because not all solvent molecules are resolved in X-ray crystallography, adding a suitable number of solvent molecules, such that the properties of the crystallographic unit cell are preserved in the simulation, can be difficult and typically is a trial-and-error based procedure requiring manual interventions. Such interventions preclude high throughput applications. To overcome this bottleneck, we introduce gmXtal, a tool for setting up crystal simulations for MD simulations with GROMACS. With the information from the protein data bank (rcsb.org) gmXtal automatically (i) builds the crystallographic unit cell; (ii) sets the protonation of titratable residues; (iii) builds missing residues that were not resolved experimentally; and (iv) adds an appropriate number of solvent molecules to the system. gmXtal is available as a standalone tool https://gitlab.com/pbuslaev/gmxtal. [ABSTRACT FROM AUTHOR]

The paper presents theoretical investigations of the elastic and acoustic properties in crystals forming the solid solution system CuGa(S1 − xSex)2 . The structures with varying selenium content, x = 0, 0.25, 0.5, 0.75, and 1, were examined. Employing the supercell method, a series of solid solutions were modeled by replacing sulfur atoms with selenium atoms in the CuGaS2 crystal structure. The generated substitution structures underwent geometry optimization using density functional theory (DFT) in conjunction with the BFGS algorithm, describing the exchange-correlation interactions through generalized gradient approximation (GGA). The optimized structures of the solid solutions were found to be in good agreement with the available experimental data, with a slight overestimation of parameters, attributed to the known features of the GGA functional. The elastic constants matrix Cij for tetragonal symmetry was calculated, demonstrating compliance with Born's mechanical stability criterion for all compositions investigated. The evaluation of the material's elastic characteristics with changing composition revealed that the coefficients and C33 exhibited nearly twice as large values compared to the shear coefficients. Notably, the C11 coefficient reached 104.79 GPa, while the minimum value was obtained for C44 at 51.29 GPa. Isomorphic replacement of sulfur with selenium atoms resulted in a monotonic decrease in the elastic constants Cij. Employing the Green-Christoffel equation, the acoustic wave propagation velocities in a number of crystals were calculated using a home-made program written in Python. Acoustic wave velocities v were computed in (100) and (001) planes, with the highest observed velocity v max = 5586 m/s corresponding to the longitudinal acoustic wave (LA) in the (001) plane. The isomorphic replacement of S → Se resulted in a monotonic reduction in the propagation velocity v of acoustic waves within the investigated solid solution system. An analysis of anisotropy revealed that transverse TA2 waves exhibited the highest values for the A coefficient, accounting for 35-43% in the (100) plane and 28-40% in the (001) plane. In contrast, for LA waves, the propagation velocity was nearly isotropic (A parameter close to zero). [ABSTRACT FROM AUTHOR]