Search Results (7,234)

Cocrystallization is an effective strategy for modifying the physicochemical properties of active pharmaceutical ingredients (APIs), yet rational coformer selection remains challenging. In this work, we propose an interpretable extension of DeepCocrystal by integrating Principal Component Analysis (PCA) with supramolecular language-based prediction. Picolinamide, nicotinamide, and isonicotinamide were selected as models for APIs due to their diverse hydrogen-bonding capabilities but structural similarity. A curated coformer library was screened computationally, and the molecular descriptor space was analyzed to identify dominant structural drivers of cocrystal compatibility. PCA revealed that cocrystal propensity in the studied systems is primarily governed by hydrogen-bond complementarity, polarity matching, and aromatic surface interactions. The integrated framework is intended to enhance mechanistic interpretability without altering the predictive output of DeepCocrystal. In this setting, the PCA layer functions as a post hoc, unsupervised readout of the descriptor space, so the original ranking and scoring of the predictions remain unchanged. This approach provides a scalable and chemically transparent methodology for rational coformer prioritization and supports data-driven crystal engineering strategies. In addition, a simpler post-filtering strategy based on pK_a values was also applied to the DeepCocrystal predictions to attempt a classification that can exclude salts. Following the pK_a-based post-filtering rules, from the 137 API–coformer pairs classified by DeepCocrystal as positive or as uncertain, that is, all pairs not confidently excluded, 46 pairs retained their classification as high-probability cocrystal-compatible, 39 pairs were assigned the classification of uncertain but salt formation excluded, 11 pairs retained the classification of negative with large uncertainty, 34 pairs were reclassified as belonging to the salt/cocrystal “gray zone”, and 7 pairs were classified as salt-risk candidates. Full article

CO and CO₂ hydrogenation provide essential routes for linking carbon resource recycling with renewable hydrogen utilization, yet the predictable design of CeO₂-based catalysts remains constrained by an incomplete understanding of how CeO₂ defect chemistry couples with interfacial reaction pathways. This review adopts a function-oriented rather than a metal-by-metal enumeration approach, covering pristine CeO₂, single-metal/CeO₂, bimetallic/CeO₂, and CeO₂–metal oxide composite catalysts. We argue that CeO₂ should not be viewed merely as an oxygen vacancy reservoir; its catalytic function arises from the coupled effects of exposed crystal facets, Ce⁴⁺/Ce³⁺ redox cycling, oxygen vacancy formation and migration, surface hydroxyl chemistry, water desorption, and dynamic metal–oxide interfaces. In methanol synthesis, methanation, the reverse water–gas shift reaction, and C₂ oxygenate formation, the same structural descriptors may promote or suppress the target pathway, depending on oxygen vacancy location, metal nuclearity, oxide basicity, and intermediate binding strength. We further discuss how Cu-Ce interfaces regulate methanol versus CO production, how Ni-, Co-, and Ru-based interfaces promote deep hydrogenation, and how Pd-, Rh-, and composite oxide systems expand oxygenate selectivity. Finally, we emphasize that future research needs to develop in situ descriptors, quantitatively distinguish different types of oxygen vacancies, and evaluate catalyst stability under realistic environments including water-rich, CO-containing, and cyclic operation conditions. Reinterpreting CeO₂ from a “reducible support” to a “programmable dynamic interface” holds promise for advancing catalyst design for selective CO_x hydrogenation to CO, methane, methanol, and higher-carbon oxygenates. Full article

Complex hot-stamping dies are prone to concentrated wear in protruding die-surface regions, such as rounded corners, under high loads during service, whereas friction between the sheet and adjacent die surfaces mainly occurs before die closure. Consequently, different die-surface regions require different strengthening methods, with a gradual transition in mechanical properties between adjacent strengthened regions. In this study, a zoned strengthening method combining Fe901 laser cladding and laser quenching was proposed for H13 die steel. A Fe901 cladding layer was deposited in the high-wear rounded-corner region, laser quenching was applied to the adjacent region, and a transition zone between the cladding and quenching regions was constructed. Based on cladding microstructural strengthening, beveled geometric transition, and quenching microstructural strengthening, relationships among microstructure, elemental distribution, and cross-sectional hardness in the transition zone were analyzed. The microstructural continuity, hardness transition behavior, and geometric continuity of the transition zone were evaluated through a comparison of SEM/EDS characterization, cross-sectional microhardness testing, and curved-specimen zoned-strengthening experiments. Adjacent laser quenching refined columnar crystals in the top region and disrupted cellular crystals in the bottom region, accompanied by C and Cr enrichment, attenuated B segregation, and localized elemental redistribution. The curved transition zone between the Fe901 cladding layer and the adjacent laser-quenched region mitigated abrupt hardness changes and enabled a continuous hardness gradient. Full article

Poly(ethylene terephthalate) (PET) is an important semicrystalline polymer, but its relatively slow crystallization restricts processing efficiency and dimensional stability. The incorporation of fillers is an effective means of promoting PET crystallization, while the resulting polymer–filler interface may also alter chain stability during processing and subsequent use. Crystallization involves segmental motion and chain ordering, whereas degradation changes the molecular structure of PET through reactions such as chain scission. Although these processes are closely related at the molecular scale, they have generally been discussed separately. This review summarizes the effects of inorganic particles, layered materials, carbon materials, fibers, and organic nucleating agents on the crystallization and degradation behavior of PET. The discussion addresses heterogeneous nucleation, crystal growth, interfacial chain organization, and the influence of filler dispersion and surface condition. Particular attention is given to the effects of filler interfaces on hydrolysis, thermal and oxidative degradation, and changes occurring during repeated melt processing. High-temperature thermal decomposition is distinguished from molecular-weight loss under processing and aging conditions. The retention of fillers during mechanical recycling is also considered. By examining crystallization and degradation together, this review clarifies how filler-induced crystal formation is related to PET chain stability and provides guidance for the selection and use of fillers in PET materials. Full article

Microstructured optical sensors (MOS) have emerged as transformative photonic devices offering unprecedented sensitivity, miniaturization, and multiplexing capability. This review synthesizes the state of the field for specialists in photonics and optics, covering principal design architectures—photonic crystal fibers, microresonators, plasmonic nanostructures, and integrated waveguide platforms—alongside the fabrication methodologies underpinning their realization. We examine four high-impact application domains: environmental monitoring, biomedical diagnostics, structural health monitoring, and food safety. A central argument runs through the review: the dominant bottleneck constraining MOS adoption has shifted from sensitivity—where many platforms now approach the physical detection limit—to the engineering triad of packaging difficulty, calibration drift, and manufacturing reproducibility. Against this backdrop, we provide frank comparative assessments of platform readiness for each application domain, distinguishing proof-of-concept demonstrations from deployable systems. A dedicated Critical Perspective section addresses the translation of laboratory sensitivity figures to field performance, the genuine and overstated contributions of machine learning, and a commercialization-readiness assessment for principal MOS platform families. Full article

Surface-enhanced Raman scattering (SERS) has been widely applied to food safety screening owing to its high sensitivity and fingerprint recognition. However, SERS faces challenges in practical applications related to the precise control of the number of hot spots and the determination of how many of them actually contribute to the collected signal. In this study, silver nanoparticles (AgNPs) were used to construct a series of layer-tunable AgNP film structures by assembling one to five layers of AgNP thin films using a liquid–liquid interface self-assembly method to obtain a large number of vertically coupled nanogap structures. The relationship between the stacking number and the effective enhancement was evaluated using crystal violet as a probe molecule. The results showed that the SERS intensity increased from one to three layers and then declined, mainly originating from the competition between the vertical plasmon coupling and the finite optical penetration depth; the point-to-point relative standard deviation of the crystal violet signal at 1617 cm⁻¹, determined from 30 randomly selected positions, was lowest for the three-layer film (5.52%) and rose to 10.15% for the five-layer film. Finite element simulations and monolayer WS₂ buried-probe measurements supported this result. Using the optimized three-layer AgNP film, four fluoroquinolone antibiotics were detected. The method was also applied to antibiotic residue screening in spiked chicken extracts. The layer-optimization approach may be adapted to other nanoparticle sizes and excitation wavelengths for broader SERS applications in environmental and food safety monitoring. Full article

We investigated the deformation and tensile behavior of crystallized polypropylene (PP)/poly(butylene terephthalate) (PBT) blends across a wide range of PBT compositions. Low-PBT-content blends (100/1 and 100/3 PP/PBT) exhibited enhanced yield stresses at room temperature, as well as superior or comparable tensile ductility and creep resistance at 100 °C compared to neat PP. These improvements were driven by robust interfacial adhesion established via crystallization-induced mechanical interlocking derived from surface-induced nucleation of PP from small PBT domains. This robust interfacial adhesion, suggested by a high-temperature shift in the αc-relaxation reflecting enhanced interfacial constraint in dynamic mechanical analysis, promoted a specific deformation sequence wherein matrix fibrillation preceded interfacial debonding, thereby suppressing transverse craze propagation and enabling stable large-strain drawing. Conversely, the high-PBT-content blend (100/20 PP/PBT) exhibited brittle fracture behavior governed by a weakest-link-dominated failure mechanism, in which premature interfacial debonding at coarse domain boundaries under intense triaxial stress concentration triggered extensive transverse crazing prior to matrix fibrillation. These findings provide valuable fundamental insights for designing tough, heat-resistant polymer blends without conventional chemical compatibilizers, which can serve as a conceptual framework for upcycling mixed polymer waste streams. Full article

The selection of precursor chemistry plays a critical role in determining the crystallization behavior and microstructural evolution of oxide powders synthesized by the sol–gel route. In this study, the influence of nitrate- and chloride-based calcium and barium precursors on the phase evolution of barium-calcium silicate powders was systematically investigated. Powders with a nominal Ba:Ca:Si molar ratio of 1:2:3 were synthesized using tetraethyl orthosilicate (TEOS) as the silica source and calcined at 750 °C for 1 or 4 h. The obtained powders were characterized by chemical analysis, Fourier Transform Infrared Spectroscopy (FTIR), Brunauer–Emmett–Teller (BET) surface area measurements, X-ray diffraction (XRD) and scanning electron microscopy (SEM). The results revealed that precursor chemistry strongly affected the chemical composition, crystallization pathway and microstructural development of the synthesized powders. Nitrate-derived precursor systems promoted improved compositional homogeneity and the formation of Ba-containing calcium silicate powders, whereas chloride-containing systems led to residual chloride-containing compounds, heterogeneous phase composition and incomplete crystallization. The findings demonstrate that precursor selection is a key parameter controlling the phase evolution of sol–gel-derived barium-calcium silicate powders and provide useful guidance for optimizing the synthesis of this kind of compounds. Full article

Cl-modified n-type Cu₂O thin films were prepared on indium tin oxide substrates through potentiostatic electrodeposition and investigated for the photocatalytic removal of norfloxacin (NOR). Cyclic voltammetry and X-ray diffraction identified −0.65 V and pH 5.7 as suitable deposition conditions. Cl addition regulated the nucleation and growth of Cu₂O, producing pronounced changes in crystal orientation, surface morphology, and electronic properties. The thin film obtained with 10 mmol L⁻¹ KCl (Cl₁₀-Cu₂O) exhibited the strongest (111) preferred orientation and a flower-like morphology. X-ray photoelectron spectroscopy confirmed the presence of Cl species and revealed predominantly Cu⁺, together with defect-associated oxygen environments and a small proportion of surface Cu²⁺. The Mott–Schottky analysis demonstrated a transition from p-type conductivity in pristine Cu₂O to n-type behavior after Cl incorporation. The optical band gap increased from 1.94 to 2.04 eV, indicating modification of the electronic structure. Among the investigated samples, Cl₁₀-Cu₂O delivered the highest photocurrent density (0.101 mA cm⁻²), the largest open-circuit photovoltage (11.981 mV), and the lowest interfacial charge-transfer resistance. Its apparent pseudo-first-order rate constant reached 0.00539 min⁻¹, approximately 1.61 times that of pristine Cu₂O. Scavenger experiments indicated that photogenerated holes were the predominant oxidative species, while ⋅O₂⁻ and ⋅OH also participated in NOR transformation. The improved photocatalytic activity was attributed to the combined effects of conductivity-type conversion, controlled defect formation, enhanced charge separation and transfer, favorable crystal orientation, and hierarchical surface morphology. Full article

Carbon-based shape-stabilized phase change materials (SSPCMs) are promising for thermal energy storage, but their performance is often limited by low PCM loading. Enhancing the compatibility between the PCM and supporting matrix is an effective approach to address this issue. Herein, biomass waste was converted into activated biochar supports through chemical treatment with different agents, a process that simultaneously regulated the construction of micro- and mesopores and enriched surface functional groups. This led to optimal compatibility and interaction with lauric acid (LA) and myristic acid (MA). The prepared SSPCM demonstrates excellent leak-free performance with a high PCM loading of 81%. The composite also exhibits a high thermal energy storage capacity, with melting and crystallization enthalpies of 134.0 J g⁻¹ and 106.4 J g⁻¹, respectively. Furthermore, an SSPCM-based coating displays effective temperature regulation in a simulated indoor environment. This work provides a new insight into the design of cost-effective, high-performance thermal storage materials. Full article

All-inorganic CsPbI₃ perovskite solar cells (PSCs) are attractive for perovskite/silicon tandem solar cells because of their suitable bandgap and intrinsic thermal robustness, yet their power conversion efficiencies (PCEs) and long-term stability remain limited by defective film and interfaces. The existing additives often contain bulky organic components, which may serve as grain-boundary barriers, or even form low-dimensional phases or carrier-transport-blocking layers. Here, dimethylammonium chloride (DMACl) is employed to regulate the crystallization of CsPbI₃ films. DMACl treatment enlarges the average grain size and spectroscopic and electrical characterizations consistently reveal reduced defect-assisted recombination. Meanwhile, DMACl-derived species at the film surface or grain boundaries simultaneously passivate surface undercoordinated Pb²⁺ defects and achieve favorable energy-level alignment with PC₆₁BM, thereby establishing a low-defect interface with a low energy barrier for efficient electron extraction and transport. Consequently, the champion inverted CsPbI₃ PSC delivers a PCE of 20.97%, with a V_OC of 1.230 V, a J_SC of 20.70 mA/cm², and an FF of 82.37%, compared with 18.99% for the control device. Importantly, DMACl treatment markedly enhances device stability under humidity, thermal, and continuous-illumination conditions. In particular, the T₈₀ lifetime under thermal aging was extended from approximately 310 h for the control device to nearly 500 h for the DMACl-treated device. Full article

The two paralogs YAP and TAZ act through TEAD transcription factors and bind PPxY motif proteins in the Hippo pathway via WW domains. YAP has up to two WW domains, whereas TAZ has one. Because YAP^WW1 and TAZ^WW are the most similar in sequence, they can be considered as corresponding modules in these two proteins. This study shows that, despite their similarity, they differ strongly in conformational stability and in how they bind flexible ligands. Nano-differential scanning fluorimetry, circular dichroism, and NMR indicate that both isolated domains populate partially folded or exchanging states in solution, but TAZ^WW is more thermally stable and has a larger folded population. Peptide binding stabilizes both domains, producing sharper NMR signals. Surface plasmon resonance measurements with PPxY peptides show micromolar affinities and generally modest differences between YAP^WW1 and TAZ^WW, although these differences increase for conformationally plastic ligands. A high resolution LATS2:YAP^WW1 crystal structure and molecular dynamics simulations suggest that preorganized peptides bind more tightly and less selectively, while flexible peptides incur larger binding penalties that dynamic YAP^WW1 compensates more effectively. These observations indicate that differences in WW-domain stability contribute to subtle YAP/TAZ binding preferences despite conserved binding surfaces and evolutionary relatedness between the paralogs. Full article

Wolffia globosa, the world’s smallest flowering plant, is a sustainable protein- and phytochemical-rich food source with emerging neuroprotective potential. This study presents the first comprehensive characterization that integrates extraction optimization, multitarget bioactivity profiling, drug synergy assessment, high-resolution metabolomics, molecular docking, and in vivo validation in Drosophila melanogaster. Ethanol-based extraction was optimized using a Box–Behnken design and response surface methodology (RSM), yielding optimal conditions of 32% ethanol, 1:40 (g/mL) solid-to-solvent ratio, 60 °C, and 28 min. The optimized extract exhibited a total phenolic content (TPC) of 15.17 ± 0.27 mg GAE/g DW, a total flavonoid content (TFC) of 22.34 ± 1.71 mg QE/g DW, and an exceptional ORAC antioxidant activity of 4374.33 ± 395.65 µmol TE/g DW. Potent and selective BACE-1 inhibition was observed (IC₅₀: 1.59 ± 0.11 mg/mL), alongside moderate AChE (IC₅₀: 7.42 mg/mL) and BChE (IC₅₀: 6.55 mg/mL) inhibition. Synergistic interactions with donepezil were confirmed by the Chou–Talalay combination index method, with combined AChE, BChE, and BACE-1 inhibitions reaching 60.3%, 77.0%, and 82.2%, respectively—substantially exceeding theoretical additive values. Multi-platform metabolite profiling by HPLC-QTOF-MS/MS and LC-ESI-MS/MS identified luteolin, apigenin, caffeic acid, isovitexin, schaftoside, and pinolenic acid as the principal bioactives. Molecular docking predicted favorable binding of luteolin (delta-G: −10.24 kcal/mol, AChE) and naringenin (delta-G: −8.76 kcal/mol, BACE-1) against crystal structures of human AChE (PDB: 7E3H), BChE (PDB: 4TPK), and BACE-1 (PDB: 6EQM). In vivo, the W. globosa extract significantly improved locomotor performance and suppressed brain BACE-1 activity in an Drosophila AD model over 28 days. These findings establish W. globosa as a multifunctional nutraceutical candidate for neurodegenerative disease prevention. Full article

Sodium carboxymethyl cellulose (CMC-Na) can regulate CaCO₃ crystal growth and promote the formation of spherical particles. However, the accompanying increase in solution viscosity can impair micromixing and mass transfer during precipitation. To address this limitation, an annular swirling flow reactor was employed to intensify the reactive crystallization of Na₂CO₃ and CaCl₂ in a CMC-Na-thickened system, with conventional stirring serving as a reference. Particle image velocimetry (PIV) and computational fluid dynamics (CFD) simulations were conducted to characterize the reactor hydrodynamics. The results demonstrated that the mean residence times were less than 2.5 s under all investigated conditions, while the residence time distributions exhibited near plug flow characteristics, confirming its suitability for rapid precipitation processes. Increasing solution viscosity had little influence on the overall flow field structure but reduced the local velocity gradient, vorticity, and secondary flow intensity. In contrast, increasing the inlet flow rate enhanced mass transfer and alleviated swirl attenuation caused by viscous dissipation. At a relatively high flow rate (Q = 6 m³·h⁻¹), the reactor maintained stable hydrodynamic performance despite viscosity variations. Compared with conventional stirring, the annular swirling flow reactor produced CaCO₃ particles with better roundness, smoother surfaces, and narrower particle size distributions under thickened conditions. Calcite remained the predominant crystalline phase under all investigated conditions. Overall, the intensified swirling motion and secondary flows effectively compensated for viscosity-induced mixing deterioration, providing an efficient strategy for the continuous and controlled synthesis of spherical CaCO₃ particles in CMC-Na thickened liquid–liquid precipitation systems. Full article

Perovskite solar cell (PSC) performance is critically limited by surface defects and interfacial energy losses at the tin oxide (SnO₂) electron transport layer (ETL). This study investigates the surface modification of SnO₂ using cesium iodide (CsI) and cesium fluoride (CsF) to understand their influence on perovskite crystallization and interfacial carrier dynamics. Photovoltaic characterization reveals that the device response is strongly dependent on the chosen halide. Modification with CsI significantly enhances device performance, achieving a champion power conversion efficiency (PCE) of 21.77%, compared to 20.13% for the pristine baseline and 17.05% for the CsF-treated device. The superior performance of the CsI-modified device is driven by reduced trap density and an order of magnitude increase in carrier mobility. Structural and spectroscopic analyses demonstrate that CsI effectively passivates oxygen vacancies via strong interfacial electronic interactions, extending the bulk carrier lifetime to 34.96 ns and promoting the growth of highly compact perovskite crystals with larger domains (30.0 nm) and minimized dislocation density. Furthermore, an analysis of ambient-processing effects clarifies an inherent trade-off between short-circuit current density and fill factor (FF). These results establish that tailored halide engineering of the ETL surface is an effective strategy for mitigating interfacial recombination and advancing high-performance PSCs. Full article