Search

In this paper, a kind of metastructure–photonic crystal (MPC) with multi-frequency asymmetric absorption–transmission properties is proposed. It is composed of various dielectric layers arranged in a periodically tilting pattern. When electromagnetic waves (EMWs) enter from the opposite direction, MPC shows an obvious asymmetry. EMWs are absorbed at 13.71 GHz, 14.37 GHz, and 17.10 GHz in forward incidence, with maximum absorptions of 0.919, 0.917, and 0.956, respectively. In the case of backward incidence, transmission above 0.877 is achieved. Additionally, the MPC is utilized for refractive index (RI) sensing, allowing for wide RI range detection. The refractive index unit is denoted as RIU. The RI detection range is 1.4~3.0, with the corresponding absorption peak variation range being 17.054~17.194 GHz, and a sensitivity of 86 MHz/RIU. By adjusting the number of MPC cycles and tilt angle, the sensing performance and operating frequency band can be tailored to meet various operational requirements. This MPC-based RI sensor is simple to fabricate and has the potential to be used in the development of high-performance and compact sensing devices. [ABSTRACT FROM AUTHOR]

In this paper, Fe-3%Si ultra-thin ribbons prepared by the planar flow casting (PFC) technique were subjected to temper rolling and annealing treatments. The microstructure and texture evolution during this process were examined through experimental measurements coupled with crystal plasticity finite element (CPFE) simulation to assess the feasibility of preparing ultra-thin non-oriented silicon steel using PFC ribbons. The results indicate that the PFC ribbons exhibit a significant columnar crystal structure, and {001}-oriented grains comprise over 30%. After being annealed, the grains with different orientations grew uniformly, the texture components were basically unchanged, and the {001} texture was well preserved. When annealing was carried out after temper rolling with a reduction rate of 7%, uneven grain growth was observed, and the growth tendency of the {001} grains, especially, surpassed that of the {111} grains, with an elevated temperature which peaked at 950 °C, where the proportion of {001} grains was maximal. When being annealed after temper rolling to 15%, grains of other orientations showed significant growth at each temperature, while the {001} grains did not show an obvious growth advantage. Utilizing the CPFE, the deformation-stored energy distribution of each characteristic-oriented grain was simulated, and it was shown that compared to the 15% rolling reduction rate, the deformation-stored energy accumulation of {001}-oriented grains after being rolled to 7% reduction was significantly lower than that of {111}-oriented grains. It suggests that the larger stored energy difference makes {001} grains show a stronger growth advantage based on the SIBM mechanism during annealing, after being rolled with a reduction rate of 7%. Overall, for the synergistic optimization of microstructure and texture, rolling with a 7% reduction rate followed by annealing at 950 °C in a hydrogen atmosphere is most advantageous. [ABSTRACT FROM AUTHOR]

Absorption spectra of AlGaN/GaN grating-gate plasmonic crystals with a period from 1 µm to 2.5 µm were studied experimentally at T = 70 K using Fourier-transform infrared spectrometry. The plasmonic crystals exhibit distinct absorption lines of various plasmon harmonics across the 0.5 to 6 THz frequency range, tunable by gate voltage. Cumbersome and time-consuming electromagnetic simulations are usually needed to interpret or predict the grating-gate crystal spectra. In this work, we examine an analytical model and show that it can successfully describe the majority of existing experimental results. In this way, we demonstrate a new analytical platform for designing plasmonic crystals for THz filters, detectors, and amplifiers. [ABSTRACT FROM AUTHOR]

Pravastatin is a popular statin agent with applications in the treatment of cardiovascular diseases for patients with an abnormal lipid panel. The starting form of pravastatin is amorphous and following recrystallization, it becomes a crystalline solid with tert-butylamine salt molecules embedded within the lattice. Its molecular and crystal structure were elucidated based on single-crystal X-ray diffraction and characterized by ss-NMR. [ABSTRACT FROM AUTHOR]

The efficient adsorption and removal of As(III), which is highly toxic, remains difficult. TiO2 shows promise in this field, though the process needs improvement. Herein, how doping regulates As(OH)3 adsorption over TiO2 surfaces is comprehensively investigated by means of the DFT + D3 approach. Doping creates the bidentate mononuclear (Ce doping at the Ti5c site), tridentate (N, S doping at the O2c site), and other new adsorption structures. The extent of structural perturbation correlates with the atomic radius when doping the Ti site (Ce >> Fe, Mn, V >> B), while it correlates with the likelihood of forming more bonds when doping the O site (N > S > F). Doping the O2c, O3c rather than the Ti5c site is more effective in enhancing As(OH)3 adsorption and also causes more structural perturbation and diversity. Similar to the scenario of pristine surfaces, the bidentate binuclear complexes with two Ti-OAs bonds are often the most preferred, except for B doping at the Ti5c site, S doping at the O2c site, and B doping at the O3c site of rutile (110) and Ce, B doping at the Ti5c site, N, S doping at the O2c site, and N, S, B doping at the O3c site of anatase (101). Doping significantly regulates the As(OH)3 adsorption efficacy, and the adsorption energies reach −4.17, −4.13, and −4.67 eV for Mn doping at the Ti5c site and N doping at the O2c and O3c sites of rutile (110) and −1.99, −2.29, and −2.24 eV for Ce doping at the Ti5c site and N doping at the O2c and O3c sites of anatase (101), respectively. As(OH)3 adsorption and removal are crystal-dependent and become apparently more efficient for rutile vs. anatase, whether doped at the Ti5c, O2c, or O3c site. The auto-oxidation of As(III) occurs when the As centers interact directly with the TiO2 surface, and this occurs more frequently for rutile rather than anatase. The multidentate adsorption of As(OH)3 causes electron back-donation and As(V) re-reduction to As(IV). The regulatory effects of doping during As(III) adsorption and the critical roles played by crystal control are further unraveled at the molecular level. Significant insights are provided for As(III) pollution management via the adsorption and rational design of efficient scavengers. [ABSTRACT FROM AUTHOR]

This research paper presents an experimental, theoretical, and numerical study of the thermomechanical behavior of single-crystal and polycrystal copper under uniaxial stress compression loading at varying rates of deformation. The thermomechanical theory is based on a thermodynamically consistent framework for single-crystal face-centered cubic metals, and assumes that all plastic power is partitioned between stored energy due to dislocation structure evolution (configurational) and thermal (kinetic vibrational) energy. An expression for the Taylor–Quinney factor is proposed, which is a simple function of effective temperature and is allowed by second-law restrictions. This single-crystal model is used for the study of single- and polycrystal copper. New polycrystal thermomechanical experimental results are presented at varying strain rates. The temperature evolution on the surface of the polycrystal samples is measured using mounted thermocouples. Thermomechanical numerical single- and polycrystal simulations were performed for all experimental conditions ranging between 10 − 3 and 5 × 10 3   s − 1 . A Taylor homogenization model is used to represent polycrystal behavior. The numerical simulations of all conditions compare reasonable well with experimental results for both stress and temperature evolution. Given our lack of understanding of the mechanisms responsible for the coupling of dislocation glide and atomic vibration, this implies that the proposed theory is a reasonably accurate approximation of the single-crystal thermomechanics. [ABSTRACT FROM AUTHOR]

The bulk of the LiNa5Mo9O30 (LNM) crystals were successfully grown in the [010] and [001] directions without internal inclusions and cracks, using the Czochralski method with a low temperature gradient. The crystal grown in the [010] direction showed a tendency to twinning. The crystal grown in the [001] direction demonstrated high structural perfection (FWHM = 13″) for the (001) plane and high optical quality Δn ≈ 2 × 10−5. The laser-induced damage threshold was measured along a, b and c axes and was 12.2, 27.0 and 27.5 J/cm2, respectively. The thermo-optical coefficient dn/dT was measured for the main crystallographic axes, which was −5.75 × 10−6, −20.2 × 10−6 and 3.65 × 10−6 K−1 along the a, b and c axes, respectively. The second harmonic generation (SHG) was conducted in the crystalline LNM sample. The maximum efficiency value of 3.5% at a pump power of 12 W was achieved. [ABSTRACT FROM AUTHOR]

The aim of this study was to experimentally assess the luminescence efficiency of a cerium fluoride (CeF3) inorganic scintillator in crystal form as a possible alternative to high-luminescence but hygroscopic cerium bromide (CeBr3). The experiments were performed under typical diagnostic radiology X-rays (50–140 kVp). Parameters such as the crystal's absolute luminescence efficiency (AE) and the spectral matching with a series of optical detectors were examined. The replacement of bromine with fluorine appeared to drastically reduce the AE of CeF3 compared to CeBr3 and other commercially available inorganic scintillators such as bismuth germanate (Bi4Ge3O12-BGO). CeF3 reaches a maximum luminescence efficiency value of only 0.8334 efficiency units (EUs) at 140 kVp, whereas the corresponding values for CeBr3 and BGO were 29.49 and 3.41, respectively. Furthermore, the emission maximum (at around 313 nm) moved towards the lower part of the visible spectrum, making CeF3 suitable for spectral coupling with various photocathodes and photomultipliers applied in nuclear medicine detectors, but completely unsuitable for spectral matching with CCDs and CMOS. The obtained luminescence efficiency results denote that CeF3 cannot be applied in medical imaging applications covering the range 50–140 kVp; however, examination of its luminescence output in the nuclear medicine energy range (~70 to 511 keV) could reveal possible applicability in these modalities. [ABSTRACT FROM AUTHOR]

It is a common postulate that spectral properties of operators describing physical systems are independent of the underlying reference frames. For the Laplace operator on topological crystals, we prove such a statement from a deeper analysis of the behavior of spectral properties with respect to arbitrary choices. In particular, we investigate the impact of the choice of a unit cell, and of the choice of a family of generators for the transformation group. [ABSTRACT FROM AUTHOR]

In designing accurate constitutive models, it is important to investigate the stability of the response obtained by means of these models to perturbations in operator and input data because the properties of materials at different structural-scale levels and thermomechanical influences are stochastic in nature. In this paper, we present the results of an application of the method developed by the authors to a numerical study of the stability of multilevel models to different perturbations: perturbations of the history of influences, initial condition perturbations, and parametric operator perturbations. We analyze a two-level constitutive model of the alpha-titanium polycrystal with a hexagonal closed packed lattice under different loading modes. The numerical results obtained here indicate that the model is stable to perturbations of any type. For the first time, an analytical justification of the stability of the considered constitutive model by means of the first Lyapunov method is proposed, and thus the impossibility of instability in models with modified viscoplastic Hutchinson relations is proved. [ABSTRACT FROM AUTHOR]

In the process of pharmaceutical crystallization, the automatic detection of crystal shapes in images is important since controlling the morphology of the crystals improves the quality of pharmaceutical crystals. In this paper, a novel image detection method called RECDet is proposed. It leverages an automatically adapted binary image to bypass background regions, thereby reducing the detection field. In addition, the method greatly reduces the training time while improving the detection accuracy by using a specially designed detection box for the crystal shape. The performance of our model is evaluated through experimental analysis on a publicly available glutamate crystal dataset and a self-made entecavir pharmaceutical crystal dataset. Experimental results show that RECDet improves the accuracy of prediction bounding boxes by more than 2% compared to other popular models and achieves a classification accuracy of 98%. It can be used as a promising tool in the application of pharmaceutical crystallization control. [ABSTRACT FROM AUTHOR]

Three hybrid compounds based on decavanadates, i.e., (NH4)2[Co(H2O)5(β-HAla)]2[V10O28]·4H2O (1), (NH4)2[Ni(H2O)5(β-HAla)]2[V10O28]·4H2O (2), and (NH4)2[Cd(H2O)5(β-HAla)]2[V10O28]·2H2O (3), (where β-Hala = zwitterionic form of β-alanine) were prepared by reactions in mildly acidic conditions (pH ~ 4) at room temperature. These compounds crystallise in two structure types, both crystallising in monoclinic P21/n space group but with dissimilar cell packing, i.e., as tetrahydrates (1 and 2) and as a dihydrate (3). An influence of crystal radii and spin state of the central atom in [M(H2O)5(β-HAla)]2+ complex cations on the crystal packing leading to the formation of different crystallohydrate forms was investigated together with previously prepared (NH4)2[Zn(H2O)5(β-HAla)]2[V10O28]·4H2O (4) and (NH4)2[Mn(H2O)5(β-HAla)]2[V10O28]·2H2O (5) and spin states of [M(H2O)5(β-HAla)]2+ (M = Co2+, Ni2+, and Mn2+) cations in solution were confirmed by 1H-NMR paramagnetic effects. FT-IR and FT-Raman spectra for 1–5 are in agreement with the X-ray structure analysis results. [ABSTRACT FROM AUTHOR]

The development of a cost-effective and rapid assay technique for the identification of DNA methylation is one of the most crucial issues in the field of biomedical diagnosis because DNA methylation plays key roles in human health. The plasmonic crystal-based surface-enhanced Raman spectroscopy (SERS) technique is promising for the realization of such an assay method owing to its capability of generating uniformly enhanced electric fields to achieve high reproducibility and accuracy in SERS assays. However, the time and technical costs of fabricating plasmonic crystals are high, owing to the need for nanofabrication equipment. In this study, we developed nanoimprinted plasmonic crystals for cost-effective and rapid DNA methylation assays. Our plasmonic crystals identified methylated DNA with the 40-base pair adenomatous polyposis coli (APC) gene sequence, which is correlated with cell growth and cancer cells. [ABSTRACT FROM AUTHOR]

This paper describes an application of a machine learning approach for parameter optimization. The method is demonstrated for the elasto-viscoplastic model with both isotropic and kinematic hardening. It is shown that the proposed method based on long short-term memory networks allowed a reasonable agreement of stress–strain curves to be obtained for cyclic deformation in a low-cycle fatigue regime. The main advantage of the proposed approach over traditional optimization schemes lies in the possibility of obtaining parameters for a new material without the necessity of conducting any further optimizations. As the power and robustness of the developed method was demonstrated for very challenging problems (cyclic deformation, crystal plasticity, self-consistent model and isotropic and kinematic hardening), it is directly applicable to other experiments and models. [ABSTRACT FROM AUTHOR]

This study presents theoretical and experimental investigations into the electron and hole color centers in BaFBr crystals, characterizing their electronic and optical properties. Stoichiometric BaFBr crystals grown by the Steber method were used in the experiments. Radiation defects in BaFBr crystals were created by irradiation with 147 MeV 84Kr ions with up to fluences of 1010–1014 ions/cm2. The formation of electron color centers (F(F−), F2(F−), F2(Br−)) and hole aggregates was experimentally established by optical absorption spectroscopy. Performed measurements are compared with theoretical calculations. It allows us to determine the electron transition mechanisms and investigate the processes involved in photoluminescence emission in Eu-doped BaFBr materials to enhance the understanding of the fundamental electronic structure and properties of electron and hole color centers formed in BaFBr crystals. [ABSTRACT FROM AUTHOR]

Understanding magma plumbing systems hinges upon an intricate comprehension of crystal populations concerning size, chemistry, and origin. We introduce an innovative, yet elegantly simple approach—the 'number–length of crystals (N-LoC) multifractal model'—to classify crystal sizes, unveiling compelling insights into their distribution dynamics. This model, a departure from conventional crystal size distribution (CSD) diagrams, reveals multifractal patterns indicative of distinct class sizes within igneous rock crystals. By synthesizing multiple samples from experimental studies, natural occurrences, and numerical models, we validate this method's efficacy. Our bi-logarithmic N-LoC diagrams for cooling-driven crystallized samples transcend the confines of traditional CSD plots, identifying variable thresholds linked to cooling rates and quenching temperatures. These thresholds hint at pulsative nucleation and size-dependent growth events, offering glimpses into crystallization regimes and post-growth modifications like coalescence and coarsening. Examining multifractal log–log plots across time-series samples unravels crystallization histories during cooling or decompression. Notably, microlites within volcano conduits delineate thresholds influenced by decompression rate and style, mirroring nucleation and growth dynamics observed in experimental studies. Our fractal methodology, presenting a more direct approach with fewer assumptions than the classic CSD method, stands poised as a potent alternative or complementary tool. We delve into its potential, facilitating comparisons between eruptive styles in volcanoes while deliberating on inherent limitations. This work not only advances crystal size analysis methodologies but also holds promise for inferring nuanced volcanic processes and offers a streamlined avenue for crystal size evaluation in igneous rocks. [ABSTRACT FROM AUTHOR]

It is shown that the two-photon absorption (TPA)-induced losses in a non-centrosymmetric crystal reduce considerably when the angle θ between the polarization vector of incident radiation and the optical c-axis is 45°. In such a geometry of interaction in a Ca3(VO4)2 crystal, the effective TPA coefficient for 300 fs laser pulses at θ = 45° is 3.5 ± 0.5 times lower than its maximum at θ = 0°, which is more than two times higher than reported earlier in the literature. [ABSTRACT FROM AUTHOR]

Odd-parity multipoles in crystals manifest themselves not only in their peculiar electronic orderings but also in unconventional parity-violating physical phenomena. We here report the emergence of odd-parity multipoles by considering staggered orbital orderings in a locally noncentrosymmetric crystal system with the global inversion center but without the inversion center at each lattice site. We show that various odd-parity multipoles, such as the electric toroidal monopole, electric dipole, and electric toroidal quadrupole, are realized depending on the type of orbital orderings in the one-dimensional zigzag chain. Such odd-parity multipoles give rise to an antisymmetric spin splitting in the electronic band structure with the aid of the relativistic spin–orbit coupling. We also show that similar states with odd-parity multipoles are realized in other locally noncentrosymmetric crystals, such as the two-dimensional honeycomb and three-dimensional diamond structures. [ABSTRACT FROM AUTHOR]

The application of template crystallization to developing novel crystalline materials has attracted attention. However, when the air–solution interface becomes the template interface and the target material crystallizes, new nucleation at the template interface is prevented, which is predicted to prevent the increase in the total number of crystals. In this study, we investigated the effect of operations that change the driving force at the air–solution template interface on the number of crystals at the interface. The number of crystals precipitated by changing the local supersaturation was investigated by a novel "template reset" operation, in which the concentration driving force near the template interface is changed by dissolving the crystals at the interface, once precipitated. The results showed that the number of crystals increased significantly after the template reset operation, and the particle size distribution was also improved. The temperature of the solution near the interface after the template reset operation was higher than that of the solution at the bottom of the petri dish and the prepared saturated solution, suggesting that the driving force of crystallization was higher. [ABSTRACT FROM AUTHOR]

All-inorganic CsPbBr3 perovskite solar cells have garnered extensive attention in the photovoltaic domain due to their remarkable environmental stability. Nevertheless, CsPbBr3 prepared using the conventional sequential deposition method suffers from issues such as inferior crystallinity, low phase purity, and poor film morphology. Herein, we propose a pre-crystallization methodology by introducing a minute quantity of CsBr into the PbBr2 precursor solution to generate a small amount of CsPb2Br5 crystals within the PbBr2 film, leading to a porous PbBr2 film with enhanced crystallinity. Under the influence of more pores and CsPb2Br5 crystals as nucleation sites for inducing growth, a CsPbBr3 film with a larger crystal size, lower grain boundary density, stronger crystallinity, and higher phase purity is formed. Compared with untreated devices, photovoltaic devices prepared using the pre-crystallization method achieved a champion photovoltaic conversion efficiency (PCE) of 8.62%. Furthermore, pre-crystallized devices demonstrate higher stability than untreated ones and can still retain 94% of the original PCE after being exposed to air for 1000 h without encapsulating. [ABSTRACT FROM AUTHOR]

Solid crystalline suspensions (SCSs) containing submicron particles were introduced as a competitive solution to increase dissolution rates and the bioavailability of poorly water-soluble drugs. In an SCS, poorly water-soluble drug crystals are finely dispersed in a hydrophilic matrix. Lately, melt milling as an adapted wet milling process at elevated temperatures has been introduced as a suitable batch manufacturing process for such a formulation. In this work, the transfer from batch operation to a two-step continuous process is demonstrated to highlight the potential of this technology as an alternative to other dissolution-enhancing methods. In the first step, a powder mixture of a model drug (griseofulvin) and a carrier (xylitol) is fed to an extruder, where a uniform suspension is obtained. In the second step, the suspension is transferred to a custom-built annular gap mill, where comminution down to the submicron region takes place. The prototype's design was based on batch grinding results and a narrow residence time distribution, intended to deliver large quantities of submicron particles in the SCS. The throughput of the mill was found to be limited by grinding media compression. By inclining the mill at an angle, the grinding media position was manipulated, such that compression was avoided. Different states of the grinding media in the grinding chamber were identified under surrogate conditions. This strategy allows the maintenance of an energy-optimized comminution without adaption of the associated process parameters, even at high throughputs. Using this new process, the production of an SCS with 80–90 % submicron particles in a single passthrough was demonstrated. [ABSTRACT FROM AUTHOR]

Metal–organic frameworks (MOFs) stand out as remarkable materials renowned for their exceptionally high surface area and large number of pores, making them invaluable for diverse sensing applications including gas, biomedical, chemical, and optical sensing. Traditional methods of molecule infusion and release often involve a large number of crystals with varying shapes and sizes, leading to averaged outcomes across a heterogeneous crystal population. In this study, we present continuous monitoring of the infusion and release dynamics of model drug molecules, specifically vitamin B12, within individual Tb-mesoMOF crystals. Our findings underscore the critical influence of crystal size and shape on the infusion and diffusion processes and corresponding color change, underscoring the necessity to account for these factors in the design of large-scale systems. Leveraging optical microscopy, we employed a histogram-based algorithm for image processing, enabling automated tracking of diffusion phenomena. This investigation offers crucial insights into the dynamics of these processes, laying the groundwork for optimizing parameters in future sensing systems. [ABSTRACT FROM AUTHOR]

Detecting the crystal system of lithium-ion batteries is crucial for optimizing their performance and safety. Understanding the arrangement of atoms or ions within the battery's electrodes and electrolyte allows for improvements in energy density, cycling stability, and safety features. This knowledge also guides material design and fabrication techniques, driving advancements in battery technology for various applications. In this paper, a publicly available dataset was utilized to develop mathematical equations (MEs) using a genetic programming symbolic classifier (GPSC) to determine the type of crystal structure in Li-ion batteries with a high classification performance. The dataset consists of three different classes transformed into three binary classification datasets using a one-versus-rest approach. Since the target variable of each dataset variation is imbalanced, several oversampling techniques were employed to achieve balanced dataset variations. The GPSC was trained on these balanced dataset variations using a five-fold cross-validation (5FCV) process, and the optimal GPSC hyperparameter values were searched for using a random hyperparameter value search (RHVS) method. The goal was to find the optimal combination of GPSC hyperparameter values to achieve the highest classification performance. After obtaining MEs using the GPSC with the highest classification performance, they were combined and tested on initial binary classification dataset variations. Based on the conducted investigation, the ensemble of MEs could detect the crystal system of Li-ion batteries with a high classification accuracy (1.0). [ABSTRACT FROM AUTHOR]

It is generally known that the incorporation of crystals in the glass matrix can enhance the ductility of metallic glasses (MGs), at the expense of reduced strength, and that the deformation of MGs, particularly during shear banding, can induce crystal formation/growth. Here, we show that these known trends for the interplay between crystals and deformation of MGs may hold true or become inverted depending on the size of the crystals relative to the shear bands. We performed molecular dynamics simulations of tensile tests on nanocrystal-bearing MGs. When the crystals are relatively small, they bolster the strength rather than the ductility of MGs, and the crystals within a shear band undergo redissolution as the shear band propagates. In contrast, larger crystals tend to enhance ductility at the cost of strength, and the crystal volume fraction increases during deformation. These insights offer a more comprehensive understanding of the intricate relationship between deformation and crystals/crystallization in MGs, useful for fine-tuning the structure and mechanical properties of both MGs and MG–crystal composites. [ABSTRACT FROM AUTHOR]

Purpose: Adhesion between calcium oxalate crystals and renal tubular epithelial cells is a vital cause of renal stone formation; however, the drugs that inhibit crystal adhesion and the mechanism of inhibition have yet to be explored. Methods: The cell injury model was constructed using nano-COM crystals, and changes in oxidative stress levels, endoplasmic reticulum (ER) stress levels, downstream p38 MAPK protein expression, apoptosis, adhesion protein osteopontin expression, and cell–crystal adhesion were examined in the presence of Laminarin polysaccharide (DLP) and sulfated DLP (SDLP) under protected and unprotected conditions. Results: Both DLP and SDLP inhibited nano-COM damage to human kidney proximal tubular epithelial cell (HK-2), increased cell viability, decreased ROS levels, reduced the opening of mitochondrial membrane permeability transition pore, markedly reduced ER Ca2+ ion concentration and adhesion molecule OPN expression, down-regulated the expression of ER stress signature proteins including CHOP, Caspase 12, and p38 MAPK, and decreased the apoptosis rate of cells. SDLP has a better protective effect on cells than DLP. Conclusions: SDLP protects HK-2 cells from nano-COM crystal-induced apoptosis by reducing oxidative and ER stress levels and their downstream factors, thereby reducing crystal–cell adhesion interactions and the risks of kidney stone formation. [ABSTRACT FROM AUTHOR]

α-Latrotoxin (α-LTX) was found to form two-dimensional (2D) monolayer arrays in solution at relatively low concentrations (0.1 mg/mL), with the toxin tetramer constituting a unit cell. The crystals were imaged using cryogenic electron microscopy (cryoEM), and image analysis yielded a ~12 Å projection map. At this resolution, no major conformational changes between the crystalline and solution states of α-LTX tetramers were observed. Electrophysiological studies showed that, under the conditions of crystallization, α-LTX simultaneously formed multiple channels in biological membranes that displayed coordinated gating. Two types of channels with conductance levels of 120 and 208 pS were identified. Furthermore, we observed two distinct tetramer conformations of tetramers both when observed as monodisperse single particles and within the 2D crystals, with pore diameters of 11 and 13.5 Å, suggestive of a flickering pore in the middle of the tetramer, which may correspond to the two states of toxin channels with different conductance levels. We discuss the structural changes that occur in α-LTX tetramers in solution and propose a mechanism of α-LTX insertion into the membrane. The propensity of α-LTX tetramers to form 2D crystals may explain many features of α-LTX toxicology and suggest that other pore-forming toxins may also form arrays of channels to exert maximal toxic effect. [ABSTRACT FROM AUTHOR]

The application of hexanitrohexaazaisowurtzitane (HNIW) as an oxidizer in solid propellants aligns with the pursuit of high-energy materials. However, the phase transformation behavior and high impact sensitivity of HNIW are its limitations. Due to the strong adhesion and mild synthesis conditions, polydopamine (PDA) has been employed to modify HNIW. However, the method suffers from a slow coating process and a non-ideal coating effect under short reaction time. Herein, oxygen-accelerated dopamine in situ polymerization coating method was developed. It was found that oxygen not only reduced the coating time but also contributed to forming a dense and uniform PDA layer. HNIW@PDA coated in oxygen for 6 h exhibited the most favorable performance, with a delay of 20.8 °C in the phase transition temperature and a reduction of 145.45% in the impact sensitivity. The -OH groups on the surface of PDA enhanced the interaction between HNIW and polymer binders, resulting in a 20.36% reduction in the dewetting percentage. The lower content of PDA in HNIW@PDA (1.17%) resulted in minimal variation in the heat of explosion for HNIW@PDA-based HTPB propellant (6287 kJ/kg) in comparison to HNIW-based HTPB propellant (6297 kJ/kg). Hence, HNIW@PDA-based propellants are expected to offer an alternative with promising safety and mechanical performance compared to existing HNIW-based propellants, thus facilitating the application of HNIW in high-energy propellants. This work presents a low-cost method for efficiently inhibiting the phase transformation of polycrystalline explosives and reducing the impact sensitivity. It also offers a potential approach to enhance the interfacial interaction between nitro-containing explosives and polymer binders. [ABSTRACT FROM AUTHOR]

The charge properties and regularities of mutual influence of the electro-physical parameters in a metal (M)/insulator (I)/two-dimensional crystal heterostructure were studied. In one case, the transition metal dichalcogenide (TMD) MoS2 was considered as a two-dimensional crystal, and in another the Weyl semi-metal (WSM) ZrTe5, representative of a quasi-two-dimensional crystal was chosen for this purpose. By self-consistently solving the electrostatic equations of the heterostructures under consideration and the Fermi–Dirac distribution, the relationship between such parameters as the concentration of charge carriers, chemical potential, and quantum capacitance of the TMD (WSM), as well as the capacitance of the I layer and the interface capacitance I–TMD (WSM), and their dependence on the field electrode potential, have been derived. The conditions for the emergence of charge instability and the critical phenomena caused by it are also determined. [ABSTRACT FROM AUTHOR]

Calcium-containing crystal deposition diseases are extremely common in rheumatology. However, they are under-explored compared to gout or other inflammatory rheumatic diseases. Major advances have been made in 2023 that will undoubtedly stimulate and facilitate research in the field of calcium pyrophosphate (CPP) deposition disease (CPPD): the ACR/EULAR classification criteria for CPPD and a semi-quantitative OMERACT score for ultrasound assessment of the extent of CPP deposition have been validated and published. A large randomized controlled trial compared the efficacy and safety of colchicine and prednisone in acute CPP arthritis. Preclinical studies have elucidated the pro-inflammatory and anti-catabolic effects of basic calcium phosphate (BCP) crystals on mononuclear cells and chondrocytes. The association between osteoarthritis (OA) and IA calcifications has been the subject of several epidemiological publications, suggesting that calcium crystals are associated with a greater risk of progression of knee OA. Research in the field of calcium crystal deposition diseases is active: the areas of investigation for the coming years are broad and promising. [ABSTRACT FROM AUTHOR]

In this study, a traveling wave Mach-Zehnder intensity modulator (TW-MZM) was designed and optimized for six different electro-optical (EO) crystals: lithium niobate (LNB), potassium niobate (KNB), lithium titanate (LTO), beta barium borate (BBO), cadmium telluride (CdTe), and indium phosphide (InP). The performance of each EO crystal, including optical and radio frequency (RF) loss, applied voltage, and modulation bandwidth, was estimated and compared. The results suggest that, in theory, KNB, LTO, BBO, and CdTe have the potential to outperform LNB. However, it should be noted that the loss associated with KNB and LTO is comparable to that of LNB. The findings demonstrated that BBO and CdTe exhibit a modulation bandwidth exceeding 100 GHz and demonstrate the lowest loss among the considered crystals based on the assumed geometry. [ABSTRACT FROM AUTHOR]

Gradient grain structure materials with superior mechanical properties of high strength and high toughness have attracted widespread attention. Gradient materials can effectively improve toughness by constructing a microstructure from fine to coarse crystals inside the material, which has gradually become a hotspot of attention in the academic and engineering communities. In this paper, based on the crystal plasticity intrinsic theory, dislocation density is introduced as a characterization quantity, and cohesive units are added at grain boundaries to simulate damage fractures. The results of this study reveal the fracture damage mechanism of gradient crystal structure materials, providing new ideas and methods for the design of gradient materials. [ABSTRACT FROM AUTHOR]

The computation of the rotation barriers of the methyl groups (Me) of tribromomesitylene (TBM) crystals has been carried out. Experimentally, the barriers of the three Me groups of TBM are found to be high and different. These groups do not experience the same hindering environment in the crystal state. For an isolated TBM molecule, the three barriers are equal and very low. We found that a cluster of 21 TBM molecules permits the reproduction of the crystal symmetry and structure of the bulk, with a central molecule surrounded by six molecules in the same plane and seven other molecules in two planes above and below. DFT computations including dispersion corrections have been carried out using the ONIOM procedure. The Me groups of the central TBM molecule were rotated step by step to determine the conformations of lowest and highest energy for each Me, thus allowing estimation of the rotation barriers as the difference between these energies. In doing so, we found the following barrier values, namely 105, 173, and 205 cm−1, whereas the experimental values were 111, 180 and 200 cm−1. [ABSTRACT FROM AUTHOR]

Tb3Sc1.95Lu0.05Al3O12 (TSLAG) crystals are novel and high-quality magneto-optical materials with the most promising application as the core component of Faraday devices. Cracking is an obstacle to TSLAG crystal growth and is closely influenced by crystal thermal stress distribution. In this work, the evolution of thermal stress during TSLAG crystal growth in the initial Czochralski (Cz) furnace is numerically studied. The reasons for high thermal stress in TSLAG crystal are explained based on the results about the melt flow, the temperature distribution in the furnace, and the crystal/melt interface shape. A large crucible with a shallow melt is proposed to address the problem of significant variations in melt depth during TSLAG crystal growth. Based on the numerical results, the proposed design can stabilize the melt flow structure, suppressing changes in the crystal/melt interface shape and effectively improving thermal stress in the TSLAG crystal growth process, which contributes to precisely regulating the preparation of large-sized high-quality TSLAG crystals. [ABSTRACT FROM AUTHOR]

The article "Advances in Pharmaceutical Crystals: Control over Nucleation and Polymorphism" is a collection of eight papers that explore various aspects of crystallization processes for pharmaceuticals. The papers cover both applied aspects, such as manufacturing and process monitoring, and more fundamental aspects, such as polymorphic transformations and co-crystallization. The research presented in the papers offers innovative solutions to current challenges in the production of crystalline drugs and the improvement of their physicochemical properties. The article also identifies new research directions in drug crystallization. [Extracted from the article]

This study introduces an advanced computational method aimed at accelerating continuum-scale processes using crystal plasticity approaches to predict mechanical responses in cobalt-based superalloys. The framework integrates two levels, namely, sub-grain and homogenized, at the meso-scale through crystal plasticity finite element (CPFE) platforms. The model is applicable across a temperature range from room temperature up to 900   ° C, accommodating various dislocation mechanisms in the microstructure. The sub-grain level explicitly incorporates precipitates and employs a dislocation density-based constitutive model that is size-dependent. In contrast, the homogenized level utilizes an activation energy-based constitutive model, implicitly representing the γ ′ phase for efficiency in computations. This level considers the effects of composition and morphology on mechanical properties, demonstrating the potential for cobalt-based superalloys to rival nickel-based superalloys. The study aims to investigate the impacts of elements including tungsten, tantalum, titanium, and chromium through the homogenized constitutive model. The model accounts for the locking mechanism to address the cross-slip of screw dislocations at lower temperatures as well as the glide and climb mechanism to simulate diffusions at higher temperatures. The model's validity is established across diverse compositions and morphologies, as well as various temperatures, through comparison with experimental data. This advanced computational framework not only enables accurate predictions of mechanical responses in cobalt-based superalloys across a wide temperature range, but also provides valuable insights into the design and optimization of these materials for high-temperature applications. [ABSTRACT FROM AUTHOR]

The fatigue behavior of a high-strength bearing steel tempered under three different temperatures was investigated with ultrasonic frequency and conventional frequency loading. Three kinds of specimens with various yield strengths exhibited obvious higher fatigue strengths under ultrasonic frequency loading. Then, a 2D crystal plasticity finite element method was adopted to simulate the local stress distribution under different applied loads and loading frequencies. Simulations showed that the maximum residual local stress was much smaller under ultrasonic frequency loading in contrast to that under conventional frequency at the same applied load. It was also revealed that the maximum local stress increases with the applied load under both loading frequencies. The accumulated plastic strain was adopted as a fatigue indicator parameter to characterize the frequency effect, which was several orders smaller than that obtained under conventional loading frequencies when the applied load was fixed. The increment of accumulated plastic strain and the load stress amplitude exhibited a linear relationship in the double logarithmic coordinate system, and an improved fatigue life prediction model was established. [ABSTRACT FROM AUTHOR]

Achieving sustained drug delivery to the central nervous system (CNS) is a major challenge for neurological injury and disease, and various delivery vehicles are being developed to achieve this. Self-assembling polyhedrin crystals (POlyhedrin Delivery System; PODS) are being exploited for the delivery of therapeutic protein cargo, with demonstrated efficacy in vivo. However, to establish the utility of PODS for neural applications, their handling by neural immune cells (microglia) must be documented, as these cells process and degrade many biomaterials, often preventing therapeutic efficacy. Here, primary mouse cortical microglia were cultured with a GFP-functionalized PODS for 24 h. Cell counts, cell morphology and Iba1 expression were all unaltered in treated cultures, indicating a lack of acute toxicity or microglial activation. Microglia exhibited internalisation of the PODS, with both cytosolic and perinuclear localisation. No evidence of adverse effects on cellular morphology was observed. Overall, 20–40% of microglia exhibited uptake of the PODS, but extracellular/non-internalised PODS were routinely present after 24 h, suggesting that extracellular drug delivery may persist for at least 24 h. [ABSTRACT FROM AUTHOR]

Despite the rapid progression of organic semiconductors, developing high-air-stability n-type organic semiconductors are still challenging. Herein, novel strong acceptors based on benzothiadiazoloimidazole units are reported. The results reveal that the strong acceptor BTI-NDI-BTI-a has good solubility and high electron affinity (3.94 eV), accompanied by 1D slipped-stacking crystals. Notably, the material presents promising potential for developing into air-stable n-type organic semiconductor materials. [ABSTRACT FROM AUTHOR]

We report the temperature dependences of the dielectric function ε = ε1 + iε2 and critical point (CP) energies of the uniaxial crystal GaSe in the spectral energy region from 0.74 to 6.42 eV and at temperatures from 27 to 300 K using spectroscopic ellipsometry. The fundamental bandgap and strong exciton effect near 2.1 eV are detected only in the c-direction, which is perpendicular to the cleavage plane of the crystal. The temperature dependences of the CP energies were determined by fitting the data to the phenomenological expression that incorporates the Bose–Einstein statistical factor and the temperature coefficient to describe the electron–phonon interaction. To determine the origin of this anisotropy, we perform first-principles calculations using the mBJ method for bandgap correction. The results clearly demonstrate that the anisotropic dielectric characteristics can be directly attributed to the inherent anisotropy of p orbitals. More specifically, this prominent excitonic feature and fundamental bandgap are derived from the band-to-band transition between s and pz orbitals at the Γ-point. [ABSTRACT FROM AUTHOR]

The propagation of light beams in photovoltaic pyroelectric photorefractive crystals is modelled by a specific generalization of the nonlinear Schrödinger equation (GNLSE). We use a variational approximation (VA) to predict the propagation of solitary-wave inputs in the crystals, finding that the VA equations involve a dilogarithm special function. The VA predicts that solitons and breathers exist, and the Vakhitov–Kolokolov criterion predicts that the solitons are stable solutions. Direct simulations of the underlying GNLSE corroborates the existence of such stable modes. The numerical solutions produce both regular breathers and ones featuring beats (long-period modulations of fast oscillations). In the latter case, the Fourier transform of amplitude oscillations reveals a nearly discrete spectrum characterizing the beats dynamics. Numerical solutions of another type demonstrate the spontaneous splitting of the input pulse in two or several secondary ones. [ABSTRACT FROM AUTHOR]

Utilizing MgO as the precursor and deionized water as the solvent, this study synthesized nanoparticles of Mg(OH)2 via hydrothermal methods, aiming to control its purity, particle size, and morphology by understanding its growth under non-uniform nucleation. Characterization of crystal morphology and structure was conducted through scanning electron microscopy and X-ray diffraction, while laser particle size detection assessed the secondary particle size distribution. The study focused on how MgO's hydrothermal process conditions influence Mg(OH)2 crystal growth, particularly through ion concentration and release rate adjustments to direct crystal growth facets. These adjustments shifted the dominant growth plane, enhancing the peak intensity ratio I001/I101 from 1.03 to 2.14, thereby reducing surface polarity and secondary aggregation of crystals. The study of the physicochemical properties of the same sample at different times revealed the pattern of crystal dissolution and recrystallization. A 2 h hydrothermal reaction notably altered the particle size distribution, with a decrease in particles sized 0.2~0.4 μm and an increase in those sized 0.4~0.6 μm, alongside new particles over 1 μm, indicating a shift toward uniformity through dissolution and recrystallization. Optimal conditions (6% magnesium oxide concentration, 160 °C, 2 h) led to the synthesis of highly dispersed, uniformly sized magnesium hydroxide, showcasing a simple, eco-friendly, and high-yield process. [ABSTRACT FROM AUTHOR]

Tellurium exhibits exceptional intrinsic electronic properties. However, investigations into the modulation of tellurium's electronic properties through physical modification are notably scarce. Here, we present a comprehensive study focused on the evolution of the electronic properties of tellurium crystal flakes under plasma irradiation treatment by employing conductive atomic force microscopy and Raman spectroscopy. The plasma-treated tellurium experienced a process of defect generation through lattice breaking. Prior to the degradation of electronic transport performance due to plasma irradiation treatment, we made a remarkable observation: in the low-energy region of hydrogen plasma-treated tellurium, a notable enhancement in conductivity was unexpectedly detected. The mechanism underlying this enhancement in electronic transport performance was thoroughly elucidated by comparing it with the electronic structure induced by argon plasma irradiation. This study not only fundamentally uncovers the effects of plasma irradiation on tellurium crystal flakes but also unearths an unprecedented trend of enhanced electronic transport performance at low irradiation energies when utilizing hydrogen plasma. This abnormal trend bears significant implications for guiding the prospective application of tellurium-based 2D materials in the realm of electronic devices. [ABSTRACT FROM AUTHOR]

The article presents a comparative analysis of published data for the physical parameters of the ZGP (ZnGeP2) crystal, its nonlinear and phase-matching properties, and functional capabilities for all frequency conversion processes (harmonics, sum and difference frequencies, and parametric generation). At the first time, the possibilities for obtaining the temperature-noncritical processes for some combinations of wavelengths are shown. [ABSTRACT FROM AUTHOR]

Bone regeneration using Bone Morphogenetic Proteins (BMPs) alongside various engineered scaffolds has attracted considerable attention over the years. The field has seen extensive research in preclinical animal models, leading to the approval of two products and guiding the quest for new materials. Natural and synthetic polymers, ceramics, and composites have been used to fabricate the necessary porous 3D scaffolds and delivery systems for BMPs. Interestingly, all reported applications in the literature are triumphant. Evaluation of the results is typically based on histologic assessment after appropriate staining and radiological modalities, providing morphological identification of the newly formed bone and describing cells and the organic compound. Remarkably, while these evaluation methods illustrate mineralization, they are not capable of identifying hydroxyapatite crystals, the mineral component of the bone, which are crucial for its mechanical properties, structure, integrity, and long-term stability of regenerated bone tissue. This review aims to focus on the different scaffolds used in bone tissue engineering applications and underline the pressing need for techniques that could recognize the presence of hydroxyapatite crystals as well as their characteristics in bone tissue engineering, which will provide a more complete and comprehensive assessment of the successful results. [ABSTRACT FROM AUTHOR]

Inorganic scintillation crystals have been widely used in applications of high-energy physics, nuclear medical imaging, industrial nondestructive inspection, etc. In this work, a single crystal Ba3Y(PO4)3 (BYP) with 1.0 at% Ce3+-doping concentration was first grown by the Czochralski method, and the electronic structure was calculated using first principles based on density functional theory. In addition, a series of Ce3+-doped BYP phosphors were synthesized, and the fluorescence emission under UV excitation was measured through low-temperature spectroscopy, containing double-peaked emission from 5d–4f transition and self-trapped exciton recombination. A comparison of the UV and X-ray-excited fluorescence spectra reveals the existence of oxygen vacancies as well as F+ centers in the crystal. The air annealing of the crystal effectively reduces the thermoluminescence defects but reduces the emission intensity under UV or X-ray excitation. The BYP:Ce crystal shows a fast decay lifetime of 15.5 ns, and the fast component is as short as 8 ns. The results show that the Ce3+-doped BYP crystal has potential as a kind of scintillator with fast decay properties. [ABSTRACT FROM AUTHOR]

Intentionally adding select ions such as Al3+ could be helpful in controlling the crystal habit of KDP crystal for high yield of optics. The study of how Al3+ ions affect crystal quality can provide a basis for selecting an appropriate doping level without negatively affecting the optical properties of crystals. Here, the influence of Al3+ ions on the crystal structure and properties of KDP crystals have been investigated by using first-principles calculations. Theoretical calculations show that Al3+ ions mainly replace K sites in KDP crystals and could complex with intrinsic VH− point defects to form AlK2+ + 2VH− cluster defects. The linear absorption spectra indicate that the presence of Al3+ ions has minimal impact on the linear absorption of KDP crystals, aligning well with the experimental findings. And Al3+ ions could cause a slight shortening of the band gap of KDP crystals. However, these ions could bring significant deformations of O-H bonds. As the concentration of Al3+ ions increase, more O-H bonds linking to PO4 groups are distorted in KDP crystals. As a result, the structural instability could be fast enhanced with increasing the defect concentration. Therefore, high concentrations of Al3+ ions could cause the instability of the crystal structure, which finally affects the laser-induced damage resistance of the KDP crystals. This manuscript contributes to a more comprehensive understanding of the physical mechanisms by which different impurity ions affect the optical properties of KDP crystals. [ABSTRACT FROM AUTHOR]

Scientific and industrial reasons dictate the study of the solid state of imepitoin, a highly safe and tolerable anticonvulsant drug used in the therapy of epileptic dogs that was approved in the Europe Union in 2013. Our investigations allowed us to discover the existence of a new polymorph of imepitoin, which finds itself in a monotropic relationship with the crystalline form (polymorph I) already known and present on the market. This form (polymorph II), obtained by crystallization from xylene, remains metastable under ambient conditions for at least 1 year. Both solid forms were characterized by thermal (DSC and TGA), spectroscopic (FT-IR and Raman), microscopic (SEM and HSM), and diffractometric techniques. The thermodynamic relationship between the two polymorphs (monotropic) is such that it is not possible to study the melting of polymorph II, not even by adopting appropriate experimental strategies. Our measurements highlighted that the melting peak of imepitoin actually also includes an onset of melt decomposition. The ab initio structure solution, obtained from synchrotron X-ray powder diffraction data collected at room temperature, allowed us to determine the crystal structure of the new polymorph (II). It crystallizes in the monoclinic crystal structure, P21/c space group (#14), with a = 14.8687(6) Å, b = 7.2434(2) Å, c = 12.5592(4) Å, β = 107.5586(8)°, V = 1289.61(8) Å3, and Z = 4. [ABSTRACT FROM AUTHOR]

In this study, the photoelectric properties of a complete series of GaS1−xSex (0 ≤ x ≤ 1) layered crystals are investigated. The photoconductivity spectra indicate a decreasing bandgap of GaS1−xSex as the Se composition x increases. Time-resolved photocurrent measurements reveal a significant improvement in the response of GaS1−xSex to light with increasing x. Frequency-dependent photocurrent measurements demonstrate that both pure GaS crystals and GaS1−xSex ternary alloy crystals exhibit a rapid decrease in photocurrents with increasing illumination frequency. Crystals with lower x exhibit a faster decrease in photocurrent. However, pure GaSe crystal maintains its photocurrent significantly even at high frequencies. Measurements for laser-power-dependent photoresponsivity and bias-voltage-dependent photoresponsivity also indicate an increase in the photoresponsivity of GaS1−xSex as x increases. Overall, the photoresponsive performance of GaS1−xSex is enhanced with increasing x, and pure GaSe exhibits the best performance. This result contradicts the findings of previous reports. Additionally, the inverse trends between bandgap and photoresponsivity with increasing x suggest that GaS1−xSex-based photodetectors could potentially offer a high response and wavelength-selectivity for UV and visible light detection. Thus, this work provides novel insights into the photoelectric characteristics of GaS1−xSex layered crystals and highlights their potential for optoelectronic applications. [ABSTRACT FROM AUTHOR]

In this paper, we explore the asymmetry observed between the effects of photon–phonon coupling (nested-dressing) and a crystal field (CF) on the fine structure of fluorescence (FL) and spontaneous four-wave mixing (SFWM) in Eu3+: BiPO4 and Eu3+: NaYF4. The competition between the CF and the strong photon–phonon dressing leads to dynamic splitting in two directions. The CF leads to static splitting in one direction under weak phonon dressing. The evolution from strong dressing to weak dressing results in spectral asymmetry. This spectral asymmetry includes out-of-phase FL and in-phase SFWM. Further, the large ratio between the dressing Rabi frequency and the de-phase rate leads to strong FL and SFWM asymmetry due to photon–phonon constructive dressing. Moreover, the experimental results suggest the analogy of a spectra asymmetry router with a channel equalization ratio of 96.6%. [ABSTRACT FROM AUTHOR]

Solid dispersions are a promising approach to enhance the dissolution of poorly water-soluble drugs. Solid crystalline formulations show a fast drug dissolution and a high thermodynamic stability. To understand the mechanisms leading to the faster dissolution of solid crystalline formulations, physical mixtures of the poorly soluble drugs celecoxib, naproxen and phenytoin were investigated in the flow through cell (apparatus 4). The effect of drug load, hydrodynamics in the flow through cell and particle size reduction in co-milled physical mixtures were studied. A carrier- and drug-enabled dissolution could be distinguished. Below a certain drug load, the limit of drug load, carrier-enabled dissolution occurred, and above this value, the drug defined the dissolution rate. For a carrier-enabled behavior, the dissolution kinetics can be divided into a first fast phase, a second slow phase and a transition phase in between. This study contributes to the understanding of the dissolution mechanism in solid crystalline formulations and is thereby valuable for the process and formulation development. [ABSTRACT FROM AUTHOR]