Search Results (53)

Background/Objectives: Tegoprazan (TPZ) is a potassium-competitive acid blocker (P-CAB) used to treat conditions such as gastroesophageal reflux disease, peptic ulcer, and Helicobacter pylori infection. It exists in three solid forms: amorphous, Polymorph A, and Polymorph B. This study investigates the molecular basis of polymorph selection, focusing on conformational bias and solvent-mediated phase transformations (SMPTs). Methods: The conformational energy landscapes of two TPZ tautomers were constructed using relaxed torsion scans with the OPLS4 force field and validated by nuclear Overhauser effect (NOE)-based nuclear magnetic resonance (NMR). Hydrogen-bonded dimers were analyzed using DFT-D. Powder X-ray diffraction (PXRD), differential scanning calorimetry (DSC), solubility, and slurry tests were conducted using methanol, acetone, and water. Kinetic profiles were modeled with the Kolmogorov–Johnson–Mehl–Avrami (KJMA) equation. Results: Polymorph A was thermodynamically stable across all analyses. Both amorphous TPZ and Polymorph B converted to A in a solvent-dependent manner. Methanol induced direct A formation, while acetone showed a B → A transition. Crystallization was guided by solution conformers and hydrogen bonding. Conclusions: TPZ polymorph selection is governed by solution-phase conformational preferences, tautomerism, and solvent-mediated hydrogen bonding. DFT-D and NMR analyses showed that protic solvents favor the direct crystallization of stable Polymorph A, while aprotic solvents promote the transient formation of metastable Polymorph B. Elevated temperatures and humidity accelerate polymorphic transitions. This crystal structure prediction (CSP)-independent strategy offers a practical framework for rational polymorph control and the mitigation of disappearing polymorph risks in tautomeric drugs. Full article

Hydrogenated amorphous carbon (a-C:H) films are widely valued for their excellent mechanical strength and low friction, but their performance significantly degrades at elevated temperatures, limiting practical applications in aerospace environments. In this work, we aimed to enhance the high-temperature tribological behavior of a-C:H films through controlled silicon (Si) doping. A series of a-C:H:Si films with varying Si contents were fabricated via direct current magnetron sputtering, and their microstructure, mechanical properties, and friction behavior were systematically evaluated from room temperature up to 400 °C. Results show that moderate Si doping (8.3 at.%) substantially enhances hardness and wear resistance, while enabling ultralow friction (as low as 0.0034) at 400 °C. This superior performance is attributed to the synergistic effects of transfer layer formation, preferential Si oxidation, and tribo-induced graphitization. This study provides new insights into the high-temperature lubrication mechanisms of Si-doped a-C:H films and demonstrates the critical role of Si content optimization, highlighting a viable strategy for extending the thermal stability and lifespan of solid-lubricating films. Full article

The widespread adoption of electric vehicles (EVs) has introduced new challenges in drivetrain lubrication, particularly concerning electrical corrosion, frictional wear, and hydrogen embrittlement. While polyalphaolefin (PAO)-based lubricants are commonly used, they struggle under high-speed and high-torque conditions. In contrast, polyphenyl ether (PPE)-based lubricants offer superior wear resistance and effectively suppress hydrogen generation, making them promising for EV applications. This study examines the effects of current direction and magnitude on tribofilm formation and frictional behavior in a PPE-lubricated environment. The results show that PPE exhibits unique tribofilm adhesion characteristics influenced by electrical conditions, unlike PAO. Surface analysis reveals that the tribofilm mainly consists of amorphous carbon, and friction under an electrical bias induces PPE oxidation, with oxidation products forming more readily at the positive electrode. Tribofilm formation correlated with increased friction and wear, particularly under currents of 10 mA or higher. Although PPE is more sensitive to electrical influences than PAO, it exhibits excellent wear resistance and maintains a low coefficient of friction even under electrification. This suggests that PPE could be suitable for lubrication in electrical environments and may serve as a promising lubricant for EV drive systems and similar applications. Full article

In this study, a sulfur-doped cobalt–iron catalyst (CoFeS/NF) was synthesized on a nickel foam (NF) substrate via a facile one-step electrodeposition method, and its performance in urea electrolysis for hydrogen production was systematically investigated. Sulfur doping induced significant morphology optimization, forming a highly dispersed nanosheet structure, which enhanced the specific surface area increase by 1.9 times compared with the undoped sample, exposing abundant active sites. Meanwhile, the introduction of sulfur facilitated electron redistribution at the surface modulated the valence states of nickel and cobalt, promoted the formation of high-valence Ni³⁺/Co³⁺, optimized the adsorption energy of the reaction intermediates, and reduced the charge transfer resistance. Electrochemical evaluations revealed that CoFeS/NF achieves a current density of 10 mA cm⁻² at a remarkably low potential of 1.18 V for the urea oxidation reaction (UOR), outperforming both the undoped catalyst (1.24 V) and commercial RuO₂ (1.35 V). In addition, the catalyst also exhibited excellent catalytic activity and long-term stability in the total urea decomposition process, which was attributed to the amorphous structure and the synergistic enhancement of corrosion resistance by sulfur doping. This study provides a new idea for the application of sulfur doping strategy in the design of multifunctional electrocatalysts, which promotes the coupled development of urea wastewater treatment and efficient hydrogen production technology. Full article

Objectives: This study highlighted the key role played by high-pressure (HP) dielectric spectroscopic measurements of amorphous CBD to probe the molecular dynamics in order to examine the physical stability of the drug. The pharmacological properties of CBD assure that this can be a promising drug for the pharmaceutical industry. Hence, it is important to check the physical stability under elevated temperature and pressure conditions to understand the behavior of the drug under manufacturing conditions. Methods: This research investigated the molecular dynamics at various temperatures and pressures. We utilized the HP dielectric studies which are considered as an advanced and sensitive tool to determine both the molecular dynamics and the phase transformations. Results: This paper discusses the physical stability by analyzing the behavior of structural relaxation and crystallization tendencies of the amorphous drug under ambient and elevated pressure conditions. This study verified that amorphous CBD is highly physically stable at storage and elevated temperature conditions under ambient pressure. Conclusions: Accordingly, we examined the physical stability under elevated pressures at storage temperature, and we observed that the compression induced the crystallization of amorphous CBD. The breaking of weak hydrogen bonds present in the CBD might be the reason for this destabilization at elevated pressures. The least physical stability at high-pressure conditions was also confirmed by the broadening of the α-relaxation peak at high pressures. Full article

Chitosan nanoparticles (CNPs) were synthesized in this study to enhance the limited bioactivity and stability of Cordyceps militaris grown on germinated Rhynchosia nulubilis (GRC) and effectively deliver it to target tissues. Under optimized conditions, stable encapsulation of GRC was achieved by setting the chitosan (CHI)-to-tripolyphosphate (TPP) ratio to 4:1 and adjusting the pH of TPP to 2, resulting in a zeta potential of +22.77 mV, which indicated excellent stability. As the concentration of GRC increased, the encapsulation efficiency decreased, whereas the loading efficiency increased. Fourier-transform infrared (FT-IR) spectroscopy revealed shifts in the amide I and II bands of CHI from 1659 and 1578 to 1639 cm⁻¹, indicating hydrogen bonding and successful encapsulation of GRC encapsulated with CNPs (GCN). X-ray diffraction (XRD) examination revealed the transition of the nanoparticles from a crystalline to an amorphous state, further confirming successful encapsulation. In vivo experiments demonstrated that GCN treatment significantly reduced lung injury scores in fine particulate matter (PM_2.5)-exposed mice (p < 0.05) and alleviated lung epithelial barrier damage by restoring the decreased expression of occludin protein (p < 0.05). In addition, GCN decreased the PM_2.5-induced upregulation of MMP-9 and COL1A1 mRNA expression levels, preventing extracellular matrix (ECM) degradation and collagen accumulation (p < 0.05). GCN exhibited antioxidant effects by reducing the mRNA expression of nitric oxide synthase (iNOS) and enhancing both the protein and mRNA expression of superoxide dismutase (SOD-1) caused by PM_2.5, thereby alleviating oxidative stress (p < 0.05). In A549 cells, GCN significantly reduced PM_2.5-induced reactive oxygen species (ROS) production compared with GRC (p < 0.05), with enhanced intracellular uptake confirmed using fluorescence microscopy (p < 0.05). In conclusion, GCN effectively alleviated PM_2.5-induced lung damage by attenuating oxidative stress, suppressing apoptosis, and preserving the lung epithelial barrier integrity. These results emphasize its potential as a therapeutic candidate for preventing and treating the lung diseases associated with PM_2.5 exposure. Full article

This study investigates the underlying mechanisms of hydrogen peroxide (H₂O₂) sensing using a composite material of bismuth oxide and bismuth oxyselenide (Bi₂O_xSe_y). The antagonistic effect of tungsten (W)-doping on the electrochemical behavior was also examined. Undoped, 2 mol%, 4 mol%, and 6 mol% W-doped Bi₂O_xSe_y nanostructures were synthesized using a one-pot solution phase method involving selenium powder and hydrazine hydrate. W-doping induced a morphological transformation from nanosheets to spherical nanoparticles and amorphization of the bismuth oxyselenide phase. Electrochemical sensing measurements were conducted using cyclic voltammetry (CV) and differential pulse voltammetry (DPV). H₂O₂ detection was achieved over a wide concentration range of 0.02 to 410 µM. In-depth CV analysis revealed the complex interplay of oxidation-reduction processes within the bismuth oxide and Bi₂O₂Se components of the composite material. W-doping exhibited an antagonistic effect, significantly reducing sensitivity. Among the studied samples, undoped Bi₂O_xSe_γ demonstrated a high sensitivity of 83 μA μM⁻¹ cm⁻² for the CV oxidation peak at 0 V, while 6 mol% W-Bi₂O_xSe_y became completely insensitive to H₂O₂. Interestingly, DPV analysis showed a reversal of sensitivity trends with 2 and 4 mol% W-doping. The applicability of these samples for real-world analysis, including rainwater and urine, was also demonstrated. Full article

Extrusion processing of plasticized cassava starch, a prominent industrial crop, with chemical additives offers a thermo-mechanical approach to modify starch structures through physical and chemical interactions. This research investigates the interaction and morphology of thermoplastic cassava starch (TPS) blended with tetrasodium pyrophosphate (Na₄P₂O₇), sodium tripolyphosphate (Na₅P₃O₁₀), sodium hexametaphosphate (Na₆(PO₃)₆), sodium erythorbate (C₆H₇O₆Na), and sodium nitrite (NaNO₂) via twin-screw extrusion. The effects of these additives on the chemical structure, thermal profile, water absorption, and solubility of the TPS were examined. The high temperature and shearing forces within the extruder disrupted hydrogen bonding at α-(1-4) and α-(1-6) glycosidic linkages within anhydroglucose units. Na₄P₂O₇, Na₅P₃O₁₀ and Na₆(PO₃)₆ induced starch phosphorylation, while ¹H NMR and ATR-FTIR analyses revealed that C₆H₇O₆Na and NaNO₂ caused starch hydrolysis. These additives hindered starch recrystallization, resulting in higher amorphous fractions that subsequently influenced the thermal properties and stability of the extruded TPS. Furthermore, the type and content of the added modifier influenced the water absorption and solubility of the TPS due to varying levels of interaction. These modified starch materials exhibited enhanced antimicrobial properties against Escherichia coli and Staphylococcus aureus in polyester blends fabricated via extrusion, with nitrite demonstrating the most potent antimicrobial efficacy. These findings suggest that starch modification via either phosphorylation or acid hydrolysis impacts the thermal properties, morphology, and hydrophilicity of extruded cassava TPS. Full article

Ferromanganese formations are widespread in the Earth’s aquatic environment. Of all the mechanisms of their formation, the biogenic one is the most debatable. Here, we studied the Fe-Mn crusts of hydrothermal fields near the underwater volcano Puy de Folles (rift valley of the Mid-Atlantic Ridge). The chemical and mineralogical composition (optical and electron microscopy with EDX, X-ray powder diffraction, X-ray fluorescence analysis, Raman and FTIR spectroscopy, gas chromatography—mass spectrometry (GC-MS)) and the magnetic properties (static and resonance methods, including at cryogenic temperatures) of the samples of Fe-Mn crusts were investigated. In the IR absorption spectra, based on hydrogen bond stretching vibrations, it was concluded that there were compounds with aliphatic (alkane) groups as well as compounds with double bonds (possibly with a benzene ring). The GC-MS analysis showed the presence of alkanes, alkenes, hopanes, and steranes. Magnetically, the material is highly coercive; the blocking temperatures are 3 and 13 K. The main carriers of magnetism are ultrafine particles and X-ray amorphous matter. The analysis of experimental data allows us to conclude that the studied ferromanganese crusts, namely in their ferruginous phase, were formed as a result of induced biomineralization with the participation of iron-oxidizing and iron-reducing bacteria. Full article

In the 19th century, the weighting of silk with metal salts, such as tin, was a common practice to enhance certain properties of silk fabrics and compensate for the weight loss incurred during the degumming process. This technique induces both physical and chemical modifications to the fibres, contributing to their long-term degradation, which requires thorough investigation. This study aims to examine the structural changes in silk fibres caused by the accumulation of metal salts from the tin-weighting process, using mock-up samples prepared through successive loading with weighting agents using a traditional tin-phosphate treatment method. Unweighted and tin-weighted silk samples were compared using scanning electron (SEM) micrographs, which presented the dispersed nanoparticles on the fibres, while through energy-dispersive X-ray spectroscopy (EDS) elemental mapping, the presence and uniform distribution of the weighting agents were confirmed. Fourier-transform infrared spectroscopy (FTIR) analysis revealed structural changes in tin-weighted silk samples compared to untreated ones, including shifts in amide bands, altered water/hydroxyl and skeletal stretching regions, and increased skeletal band intensities suggesting modifications in hydrogen bonding, β-sheet content, and structural disorder without significantly impacting the overall crystallinity index. X-ray diffraction (XRD) analysis of both pristine and tin-weighted silk samples revealed significant alterations, predominantly in the amorphous regions of the silk upon weighting. These structural changes were further examined using small-angle X-ray scattering (SAXS) and small- and wide-angle X-ray scattering (SWAXS), which provided detailed insights into modifications occurring at the nanometre scale. The analyses suggested disruptions in β-sheet crystals and intermolecular packing, especially in the amorphous regions, with increasing amounts of tin-weighting. Contact angle analysis (CA) revealed that the tin-phosphate-weighting process significantly impacted silk surface properties, transforming it from moderately hydrophobic to highly hydrophilic. These changes indicate that the incorporation of tin-phosphate nanoparticles on and within silk fibres could restrict the flexibility of polymer chains, impacting the physical properties and potentially the degradation behaviour of silk textiles. By studying these structural changes, we aim to deepen our understanding of how tin-weighting impacts silk fibre structure, contributing valuable insights into the longevity, conservation, and preservation strategies of silk textiles in the context of cultural heritage. Full article

The Y_xNi_2−yMn_y system was investigated in the region 0.825 ≤ x ≤ 0.95, 0.1 ≤ y ≤ 0.3. The alloys were synthesized by induction melting and corresponding annealing. The substitution of Mn for Ni (y = 0.1) favors the formation of a C15 structure with disordered Y vacancies against the superstructure of Y_0.95Ni₂. For y = 0.2 and 0.3, Mn can substitute in both Y and Ni sites. Single-phase compounds with a C15 structure can be formed by adjusting both the Y and Mn contents. Their hydrogen absorption–desorption properties were measured by pressure–composition isotherm (PCI) measurements at 150 °C, and the hydrides were characterized at room temperature by X-ray diffraction and TG–DSC experiments. The PCIs show two plateaus corresponding to the formation of crystalline and amorphous hydrides. The heating of the amorphous hydrides leads to an endothermic desorption at first and then a recrystallization into Y(Ni, Mn)₃ and YH_x phases. At higher temperatures, the Y hydride desorbs, and a recombination into a Y(Ni, Mn)₂ Laves phase compound is observed. For y = 0.1, vacancy formation in the Y site and partial Mn substitution in the Ni site enhance the structural stability and suppress the hydrogen-induced amorphization (HIA). However, for a larger Mn content (y ≥ 0.2), Mn substitutes also in the Y sites at the expense of Y vacancies. This yields worse structural stability upon hydrogenation than for y = 0.1, as the mean ratio r_{(Y, Mn)}/r_(Ni/Mn) becomes larger than for y = 0.1 r_{(Y, ☐)}/r_(Ni/Mn). Full article

Hydrogenated amorphous SiC (a-SiC:H) films with various Si/C ratios were prepared using the plasma-enhanced chemical vapor deposition (PECVD) technique. These films were then subjected to thermal annealing at different temperatures to induce crystallization. The electronic properties of the annealed SiC films were investigated through temperature-dependent Hall mobility measurements. It was found that the room-temperature Hall mobilities in the SiC films increased with both the annealing temperature and the Si/C ratio. This increase was attributed to the improved crystallization in the SiC films. Importantly, SiC films with different Si/C ratios annealed at different temperatures exhibited varying temperature dependence behaviors in their Hall mobilities. To understand this behavior, a detailed investigation of the transport processes in SiC films was carried out, with a particular emphasis on the grain boundary scattering mechanisms. Full article

Electrically detected magnetic resonance (EDMR) is a spectroscopic technique that provides information about the physical properties of materials through the detection of variations in conductivity induced by spin-dependent processes. EDMR has been widely applied to investigate thin-film semiconductor materials in which the presence of defects can induce the current limiting processes. Conventional EDMR measurements are performed on samples with a special geometry that allows the use of a typical electron paramagnetic resonance (EPR) resonator. For such measurements, it is of utmost importance that the geometry of the sample under assessment does not influence the results of the experiment. Here, we present a single-board EPR spectrometer using a chip-integrated, voltage-controlled oscillator (VCO) array as a planar microwave source, whose geometry optimally matches that of a standard EDMR sample, and which greatly facilitates electrical interfacing to the device under assessment. The probehead combined an ultrasensitive transimpedance amplifier (TIA) with a twelve-coil array, VCO-based, single-board EPR spectrometer to permit EDMR-on-a-Chip (EDMRoC) investigations. EDMRoC measurements were performed at room temperature on a thin-film hydrogenated amorphous silicon (a-Si:H) pin solar cell under dark and forward bias conditions, and the recombination current driven by the a-Si:H dangling bonds (db) was detected. These experiments serve as a proof of concept for a new generation of small and versatile spectrometers that allow in situ and operando EDMR experiments. Full article

The use of optical systems in medical imaging, computer electronics, large-scale industries, and space exploration is common. The performance of these devices is closely related to the compactness and fast responses of lenses that are used in these optical systems. Typical lenses suffer from several key issues, including limited efficiency, significant size, and the presence of diffraction-induced distortions that compromise their overall performance. Herein these limitations are addressed by designing and simulating an ultra-thin compact metalens also known as a flat lens using a dielectric metasurface. A 1D array of 31 nano-cylinders is placed on a glass substrate that is utilized for focusing the incident wave both on and off center in the focal plane using simulations. The nano-cylinders are comprised of amorphous silicon hydrogenated (a-Si:H), which has a varying radius in a 1D configuration. Amorphous silicon hydrogenated (a-Si:H) nano-cylinders are utilized for the manipulation of the phase of the incident beam working at a frequency of 474 THz. Three metalenses are introduced with focal lengths of 7.46 $\mathsf{\mu }$m, 10 $\mathsf{\mu }$m, and 12.99 $\mathsf{\mu }$m, each having a numerical aperture (NA) of 0.7, 0.6, and 0.5, respectively. The designed single-array metalens showed a transmission efficiency of 73%. The nano-cylinders obtained a full 0–360 phase control that is beneficial in focusing the beam at the center and beyond the center. Symmetric focusing is obtained in the case of off-center focusing on both sides of the optical axis. The design and simulations of the metalens are performed using finite difference time domain (FDTD) simulation tools. Full article

Electrochemical deposition of silicon at room temperature is problematic due to the intrinsically low conductivity of the deposits. This study reports the photoelectrochemical (PEC) deposition of silicon (Si) and silicon–carbon (Si–C) layers from an ionic liquid at 40 °C using silicon tetrachloride (SiCl₄) as a silicon precursor. Amorphous layers are deposited on p-type silicon (p-Si), p-type gallium arsenide (p-GaAs), and aluminum–copper alloy AA2024. The semiconductor substrates are activated by white LED illumination, which generates photoelectrons, thereby making the substrate conductive with respect to the cathodic reaction. The photoresponsiveness of the deposits is proven by the light-induced photocurrents on an optically inactive substrate made of the alloy AA 2024. The proposed method paves the way for the electrochemical modification of semiconductors and metals with Si and Si–C structures, which are applicable in various fields, such as batteries, anti-corrosion coatings, photovoltaics, or PEC electrodes for hydrogen production. Full article