Search Results (43)

The fractal extension of the time-dependent Ginzburg–Landau (TDGL) equation, formulated within the framework of Scale Relativity, generalizes superconducting dynamics to non-differentiable space–time. Although analytically well established, its numerical solution remains difficult because of the strong coupling between amplitude and phase curvature. Here we develop two complementary deep learning solvers for the fractal TDGL (FTDGL) system. The Fractal Physics-Informed Neural Network (F-PINN) embeds the Scale-Relativity covariant derivative through automatic differentiation on continuous fields, whereas the Fractal Graph Neural Network (F-GNN) represents the same dynamics on a sparse spatial graph and learns local gauge-covariant interactions via message passing. Both models are trained against finite-difference reference data, and a parametric study over the dimensionless fractality parameter $\mathcal{D}$ quantifies its influence on the coherence length, penetration depth, and peak magnetic field. Across multivortex benchmarks, the F-GNN reduces the relative L₂ error on ${\left|\psi \right|}^2$ from 0.190 to 0.046 and on B_z from approximately 0.62 to 0.36 (averaged over three seeds). This ≈4× improvement in condensate-density accuracy corresponds to a substantial enhancement in vortex-core localization—from tens of pixels of uncertainty to sub-pixel precision—and yields a cleaner reconstruction of the 2π phase winding around each vortex, improving the extraction of experimentally relevant observables such as ξ_eff, λ_eff, and local B_z peaks. The model also preserves flux quantization and remains robust under 2–5% Gaussian noise, demonstrating stable learning under experimentally realistic perturbations. The $\mathcal{D}$—scan reveals broader vortex cores, a non-monotonic variation in the penetration depth, and moderate modulation of the peak magnetic field, while preserving topological structure. These results show that graph-based learning provides a superior inductive bias for modeling non-differentiable, gauge-coupled systems. The proposed F-PINN and F-GNN architectures therefore offer accurate, data-efficient solvers for fractal superconductivity and open pathways toward data-driven inference of fractal parameters from magneto-optical or Hall-probe imaging experiments. Full article

Aflatoxins remain among the most challenging food contaminants to monitor due to their structural diversity, low abundance, and the chemical complexity of cereal- and nut-based matrices. In this study, a multifunctional Cu/β-cyclodextrin@carboxylated graphene oxide (Cu/β-CD@CGO) nanocomposite was synthesized through a green, two-step procedure and employed as a high-affinity nanosorbent for trace extraction of AFB₁, AFB₂, AFG₁, and AFG₂. The architecture integrates three complementary components: β-cyclodextrin for inclusion-driven molecular recognition, copper nanoparticles that establish coordination interactions with lactone-bearing aflatoxins, and CGO nanosheets that supply extensive π-rich surfaces and abundant carboxyl functionalities. Comprehensive characterization (FTIR, Raman, XPS, SEM, EDX-mapping, and HRTEM) confirmed the formation of a uniform, porous hybrid network. Under optimized d-SPE conditions, the nanocomposite enabled quantitative recovery (92.0–108.5%) of aflatoxins from pistachio, maize, and rice extracts while achieving sub-ng kg⁻¹ detection limits and excellent reproducibility. The results demonstrate that the Cu/β-CD@CGO platform provides a robust, selective, and sustainable alternative to conventional immunoaffinity or polymeric sorbents, offering strong potential for routine surveillance of aflatoxins in complex food systems. Full article

To address the issues of quadrature component attenuation and signal-to-noise ratio (SNR) degradation caused by carrier phase delay in Phase-Generated Carrier (PGC) demodulation, this paper proposes a phase delay compensation method based on sampling-point shift pre-calibration. By establishing a discrete phase offset model, we derive the mathematical relationship between sampling point shift and carrier cycle duration, and introduce a compensation mechanism that adjusts the starting point of the sampling sequence to achieve carrier phase pre-alignment. Theoretical analysis demonstrates that this method restricts the residual phase error to within Δθ_max = πf₀/f_s, thereby fundamentally avoiding the denominator-zero problem inherent in traditional compensation algorithms when θ approaches 45°. Experimental validation using an Extrinsic Fabry–Perot Interferometric (EFPI) ultrasonic sensor shows that, at a sampling rate of 10 MS/s, the proposed pre-alignment algorithm improves the minimum demodulation SNR by 35 dB and reduces phase fluctuation error to 2% of that of conventional methods. Notably, in 1100 consecutive measurements, the proposed method eliminates demodulation failures at critical phase points (e.g., π/4, π/2), which are commonly problematic in traditional techniques. By performing phase pre-compensation at the signal acquisition level, this method significantly enhances the long-term measurement stability of interferometric fiber-optic sensors in complex environments while maintaining the existing PGC demodulation architecture. Full article

This study presents a computational investigation into the design of triphenylamine-based donor chromophores incorporating 2-(1,1-dicyanomethylene)rhodanine as the acceptor unit. Three molecular architectures (System-1 to System-3) were developed by introducing distinct thiophene-derived $\pi$-bridges to modulate their electronic and optical characteristics for potential application in bulk heterojunction organic solar cells (OSCs). Geometrical optimizations were performed at the B3LYP/6-31+G(d,p) level, while excited-state and absorption properties were evaluated using TD-DFT with the CAM-B3LYP functional. Frontier orbital analysis revealed efficient charge transfer from donor to acceptor moieties, with System-3 showing the narrowest HOMO–LUMO gap (1.96 eV) and the lowest excitation energy (2.968 eV). Charge transport properties, estimated from reorganization energies, indicated that System-2 exhibited the most favorable balance for ambipolar transport, featuring the lowest electron reorganization energy (0.317 eV) and competitive hole mobility. Photovoltaic parameters calculated with PC₆₁BM as acceptor predicted superior $V_{oc}$, $J_{sc}$, and fill factor values for System-2, resulting in the highest theoretical power conversion efficiency (10.95%). These findings suggest that $\pi$-bridge engineering in triphenylamine-based systems can significantly enhance optoelectronic performance, offering promising donor materials for next-generation OSC devices. Full article

This theoretical work investigates the linear (absorption and emission) and nonlinear (first hyperpolarizability and TPA) optical properties of donor–$\pi$–acceptor (D–$\pi$–A) molecular architectures based on functionalized benzoxazoles, with potential applications in optoelectronic technologies such as OLEDs and solar cells. Four $\pi$-conjugated compounds were studied in the gas phase and in polar (methanol) and nonpolar (toluene) solvents, employing DFT with the B3LYP and CAM-B3LYP functionals and the 6-311++G(d,p) basis set, as implemented in Gaussian and Dalton. The results reveal that the chemical environment induces spectral shifts and modulates the intensity of electronic transitions. In particular, the compound 2-((4-((5-nitro-2-oxo-1,3-benzoxazol-3(2H)-yl)amino)phenyl)methyl)-1,3-benzoxazole exhibited outstanding behavior in methanol, with a significant increase in dipole moment, polarizability, and first hyperpolarizability (static and dynamic at 1064 nm), reaching a TPA cross-section close to 150 GM. These findings highlight the key role of ionic substituents in tuning the optical response of $\pi$-conjugated systems and underscore their potential as functional materials for high-performance light-emitting and energy-conversion devices. Full article

Multi-objective Unmanned Aerial Vehicle (UAV) path planning in complex 3D environments presents a fundamental challenge requiring the simultaneous optimization of conflicting objectives such as path length, safety, altitude constraints, and smoothness. This study proposes a novel hybrid framework, termed QL-MOPSO, that integrates reinforcement learning with metaheuristic optimization through a three-stage hierarchical architecture. The framework employs Q-learning to generate a global guidance path in a discretized 2D grid environment using an eight-directional symmetric action space that embodies rotational symmetry at π/4 intervals, ensuring uniform exploration capabilities and unbiased path planning. A crucial intermediate stage transforms the discrete 2D path into a 3D initial trajectory, bridging the gap between discrete learning and continuous optimization domains. The MOPSO algorithm then performs fine-grained refinement in continuous 3D space, guided by a novel Q-learning path deviation objective that ensures continuous knowledge transfer throughout the optimization process. Experimental results demonstrate that the symmetric action space design yields 20.6% shorter paths compared to asymmetric alternatives, while the complete QL-MOPSO framework achieves 5% path length reduction and significantly faster convergence compared to standard MOPSO. The proposed method successfully generates Pareto-optimal solutions that balance multiple objectives while leveraging the symmetry-aware guidance mechanism to avoid local optima and accelerate convergence, offering a robust solution for complex multi-objective UAV path planning problems. Full article

Addressing the urgent need for lightweight and reusable energy-absorbing materials in aviation impact resistance, this study introduces an innovative multi-directional braided metamaterial design enabled by 4D printing technology. This approach overcomes the dual challenges of intricate manufacturing processes and the limited functionality inherent to traditional textile preforms. Six distinct braided structural units (types 1–6) were devised based on periodic trigonometric functions (Y = A sin(12πX)), and integrated with shape memory polylactic acid (SMP-PLA), thereby achieving a synergistic combination of topological architecture and adaptive response characteristics. Compression tests reveal that reducing strip density to 50–25% (as in types 1–3) markedly enhances energy absorption performance, achieving a maximum specific energy absorption of 3.3 J/g. Three-point bending tests further demonstrate that the yarn amplitude parameter A is inversely correlated with load-bearing capacity; for instance, the type 1 structure (A = 3) withstands a maximum load stress of 8 MPa, representing a 100% increase compared to the type 2 structure (A = 4.5). A multi-branch viscoelastic constitutive model elucidates the temperature-dependent stress relaxation behavior during the glass–rubber phase transition and clarifies the relaxation time conversion mechanism governed by the Williams–Landel–Ferry (WLF) and Arrhenius equations. Experimental results further confirm the shape memory effect, with the type 3 structure fully recovering its original shape within 3 s under thermal stimulation at 80 °C, thus addressing the non-reusability issue of conventional energy-absorbing structures. This work establishes a new paradigm for the design of impact-resistant aviation components, particularly in the context of anti-collision structures and reusable energy absorption systems for eVTOL aircraft. Future research should further investigate the regulation of multi-stimulus response behaviors and microstructural optimization to advance the engineering application of smart textile metamaterials in aviation protection systems. Full article

The novel benzanthrone derivative, 2-bromo-3-aminobenzo[de]anthracene-7-one (2-Br-3-NH₂BA), was synthesized and extensively characterized to investigate its photophysical behavior in various solvents. It was prepared through selective bromination of 3-aminobenzanthrone using N-bromosuccinimide in dimethylformamide at −20 °C. Featuring a donor–π–acceptor (D–π–A) structure, 2-Br-3-NH₂BA exhibits pronounced solvatochromism due to the intramolecular charge transfer (ICT) between the amino donor and the carbonyl acceptor groups. Optical measurements conducted in eight solvents of varying polarity revealed a significant bathochromic shift in both absorption and fluorescence emission, with emission maxima red-shifting by over 110 nm from non-polar to polar environments. Corresponding reductions in the optical band gap energies, as calculated from Tauc plots, further support solvent-induced electronic state modulation. Additionally, quantum yield analysis showed higher fluorescence efficiency in non-polar solvents, while polar solvents induced twisted intramolecular charge transfer (TICT), leading to emission quenching. These findings demonstrate the sensitivity of 2-Br-3-NH₂BA to environmental polarity, making it a promising candidate for color-tunable luminescent applications in optoelectronics and sensing. However, further studies in the solid state are required to validate its applicability in device architectures such as OLEDs. Full article

Carbazole-based molecules play a significant role in dye-sensitized solar cells (DSSCs) due to their advantageous properties. Carbazole derivatives are known for their thermal stability, high hole-transport capability, electron-rich (p-type) characteristics, elevated photoconductivity, excellent chemical stability, and commercial availability. This review focuses on DSSCs, including their structures, working principles, device characterization, and the photovoltaic performance of carbazole-based derivatives. Specifically, it covers compounds such as 2,7-carbazole and indolo[3,2-b]carbazole, which are combined with various acceptors like benzothiadiazole, thiazolothiazole, diketopyrrolopyrrole, and quinoxaline, as reported over the past decade. The review will also outline the relationship between molecular structure and power-conversion efficiencies. Its goal is to summarize recent research and advancements in carbazole-based dyes featuring a D-π-A architecture for DSSCs. Additionally, this review addresses the evolution of carbazole-based hole-transport materials (HTMs), which present a promising alternative to the costly spiro-OMeTAD. We explore the development of novel HTMs that leverage the unique properties of carbazole derivatives to enhance charge transport, stability, and overall device performance. By examining recent innovations and emerging trends in carbazole-based HTMs, we provide insights into their potential to reduce costs and improve the efficiency of DSSCs. Full article

A series of novel salts of heterocyclic polyamines with 5-sulfosalicylic acid (C₄H₇N₄⁺)(C₇H₅O₆S⁻)∙2(H₂O) (1), (C₄H₆ClN₄⁺)(C₇H₅O₆S⁻)∙H₂O (2), (C₅H₈N₃⁺)(C₇H₅O₆S⁻)∙H₂O (3), (C₅H₇N₆⁺)(C₇H₅O₆S⁻)∙H₂O (4), (C₆H₁₄N₂²⁺)(C₇H₄O₆S²⁻)∙H₂O (5), and (C₁₄H₁₉N₂⁺)(C₇H₅O₆S⁻) (6) have been successfully synthesized. Their crystal structures have been determined by single-crystal X-ray diffraction. Overall, compounds adopt a layered structure with aminium cations and 5-sulfosalicylic anions linked via water molecules. The solid-state architectures of these compounds are dominated by O(N,H)-H⋯O and N-H⋯N hydrogen bonds and stabilized by weak interconnects. C-Cl⋯π and S-O⋯π interactions, apart from π⋯π and C-H(O)⋯π, were reported. Diverse approaches were used to study the effect of substituents in the polyamines in solid-state arrangement. A Hirshfeld surface analysis, with associated 3D Hirshfeld surface maps and 2D fingerprint plots, molecular electrostatic potential, and energy frameworks were used to comprehensively investigate the nature and hierarchy of non-covalent interactions and inspect supramolecular differences. The contact enrichment ratio calculations provided deeper insight into the propensity of interconnects to influence crystal packing. The evaluation of the effects of H-bonding synthons resulting from different substituents in the polyamines on self-assemblies is also presented. In the context of crystal engineering, a specific intramolecular synthon via O-H⋯O observed in nearly all crystals can be employed in the pseudo-cyclic replacement strategy in the design of new molecules. Full article

Recently, lumped Mach-Zehnder Modulators (MZMs) have received renewed attention due to their potential for low power consumption and compact size. However, the practicality of lumped MZMs with conventional lumped electrodes (C−LEs) is limited by their lower electro−optical (EO) bandwidth. The reduction in EO bandwidth results from the inherent trade−off between EO bandwidth and half−wave voltage length product (${\mathrm{V}}_{\mathsf{\pi }}\mathrm{L}$) within the C−LE architecture. This paper proposes a thin−film lithium niobate (TFLN)−based lumped MZM with capacitively−loaded lumped electrodes (CL−LEs). The purely linear EO effect of the LN eliminates the parasitic capacitance in the doped PN junction and enhances the EO bandwidth. Furthermore, the CL−LE structure can break the limitation between EO bandwidth and ${\mathrm{V}}_{\mathsf{\pi }}\mathrm{L}$ inherent in the C−LE design. Simulations show the proposed device achieves a high EO bandwidth of 32.4 GHz and a low ${\mathrm{V}}_{\mathsf{\pi }}\mathrm{L}$ of 1.15 V·cm. Due to the reduced capacitance and lower ${\mathrm{V}}_{\mathsf{\pi }}\mathrm{L}$, the power consumption of the device is as low as 0.1 pJ/bit. Simulation results indicate that the open−eye diagrams are achieved at 64 Gb/s for 1.5 mm TFLN lumped MZM, with an ER of 2.97 dB. Consequently, the proposed device architecture substantially enhances the performance of lumped MZMs, showing promise for application in short−reach optical interconnects within data centers. Full article

The cis- and trans-isomers of 6-(3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl)cyclohex-3-ene-1-carboxylic acid (cis-A and trans-A) were obtained by the reaction of 3,4-dichloro-N′-hydroxybenzimidamide and cis-1,2,3,6-tetrahydrophthalic anhydride. Cocrystals of cis-A with appropriate solvents (cis-A‧½(1,2-DCE), cis-A‧½(1,2-DBE), and cis-A‧½C₆H₁₄) were grown from 1,2-dichloroethane (1,2-DCE), 1,2-dibromoethane (1,2-DBE), and a n-hexane/CHCl₃ mixture and then characterized by X-ray crystallography. In their structures, cis-A is self-assembled to give a hybrid 2D supramolecular organic framework (SOF) formed by the cooperative action of O–H⋯O hydrogen bonding, Cl⋯O halogen bonding, and π⋯π stacking. The self-assembled cis-A divides the space between the 2D SOF layers into infinite hollow tunnels incorporating solvent molecules. The energy contribution of each noncovalent interaction to the occurrence of the 2D SOF was verified by several theoretical approaches, including MEP and combined QTAIM and NCIplot analyses. The consideration of the theoretical data proved that hydrogen bonding (approx. −15.2 kcal/mol) is the most important interaction, followed by π⋯π stacking (approx. −11.1 kcal/mol); meanwhile, the contribution of halogen bonding (approx. −3.6 kcal/mol) is the smallest among these interactions. The structure of the isomeric compound trans-A does not exhibit a 2D SOF architecture. It is assembled by the combined action of hydrogen bonding and π⋯π stacking, without the involvement of halogen bonds. A comparison of the cis-A structures with that of trans-A indicated that halogen bonding, although it has the lowest energy in cis-A-based cocrystals, plays a significant role in the crystal design of the hybrid 2D SOF. The majority of the reported porous halogen-bonded organic frameworks were assembled via iodine and bromine-based contacts, while chlorine-based systems—which, in our case, are structure-directing—were unknown before this study. Full article

The coordination chemistry of 2-pyridyl ketoximes continues to attract the interest of many inorganic chemistry groups around the world for a variety of reasons. Cadmium(II) complexes of such ligands have provided models of solvent extraction of this toxic metal ion from aqueous environments using 2-pyridyl ketoxime extractants. Di-2-pyridyl ketone oxime (dpkoxH) is a unique member of this family of ligands because its substituent on the oxime carbon bears another potential donor site, i.e., a second 2-pyridyl group. The goal of this study was to investigate the reactions of cadmium(II) halides and dpkoxH in order to assess the structural role (if any) of the halogeno ligand and compare the products with their zinc(II) analogs. The synthetic studies provided access to complexes {[CdCl₂(dpkoxH)∙2H₂O]}_n (1∙2H₂O), {[CdBr₂(dpkoxH)]}_n (2) and {[CdI₂(dpkoxH)]}_n (3) in 50–60% yields. The structures of the complexes were determined by single-crystal X-ray crystallography. The compounds consist of structurally similar 1D zigzag chains, but only 2 and 3 are strictly isomorphous. Neighboring Cd^II atoms are alternately doubly bridged by halogeno and dpkoxH ligands, the latter adopting the η¹:η¹:η¹:μ (or 2.0111 using Harris notation) coordination mode. A terminal halogeno group completes distorted octahedral coordination at each metal ion, and the coordination sphere of the Cd^II atoms is {Cd^II(η¹ − X)(μ − X)₂(N_pyridyl)₂(N_oxime)} (X = Cl, Br, I). The trans-donor–atom pairs in 1∙2H₂O are Cl_terminal/N_oxime and two Cl_bridging/N_pyridyl; on the contrary, these donor–atom pairs are X_terminal/N_pyridyl, X_bridging/N_oxime, and X_bridging/N_pyridyl (X = Br, I). There are intrachain H-bonding interactions in the structures. The packing of the chains in 1∙2H₂O is achieved via π-π stacking interactions, while the 3D architecture of the isomorphous 2 and 3 is built via C-H∙∙∙C_g (C_g is the centroid of one pyridyl ring) and π-π overlaps. The molecular structures of 1∙2H₂O and 2 are different compared with their [ZnX₂(dpkoxH)] (X = Cl, Br) analogs. The polymeric compounds were characterized by IR and Raman spectroscopies in the solid state, and the data were interpreted in terms of the known molecular structures. The solid-state structures of the complexes are not retained in DMSO, as proven via NMR (¹H, ¹³C, and ¹¹³Cd NMR) spectroscopy and molar conductivity data. The complexes completely release the coordinated dpkoxH molecule, and the dominant species in solution seem to be [Cd(DMSO)₆]²⁺ in the case of the chloro and bromo complexes and [CdI₂(DMSO)₄]. Full article

The structure and assembly properties of ferritin derived from aquatic products remain to be explored. Constructing diverse three-dimensional (3D) protein architectures with the same building blocks has important implications for nutrient delivery, medicine and materials science. Herein, ferritin from Asterias forbesii (AfFer) was prepared, and its crystal structure was resolved at 1.91 Å for the first time. Notably, different from the crystal structure of other reported ferritin, AfFer exhibited a BCT lattice arrangement in its crystals. Bioinspired by the crystal structure of AfFer, we described an effective approach for manufacturing 3D porous, crystalline nanoarchitectures by redesigning the shared protein interface involved in different 3D protein arrays. Based on this strategy, two 3D superlattices of body-centered tetragonal and simple cubicwere constructed with ferritin molecules as the building blocks. This study provided a potentially generalizable strategy for constructing different 3D protein-based crystalline biomaterials with the same building blocks. Full article

The Pt^II isocyanide complex [Pt(ppy)Cl(CNC₆H₄-C≡C-Ph)] (1, Hppy=2-phenylpyridine) was co-crystallized with 1,4-diiodotetrafluorobenzene (1,4-DITFB), yielding 1·½(1,4-DITFB) adduct. The I···Cl halogen-bonding and π-π-stacking interactions combined with the rare π-hole(isocyano group)⋅⋅⋅d_z²[Pt^II] interactions were identified via analysis of X-ray diffraction data of the co-crystals. These two types of structure-determining interactions supplemented each other, and the system of I⋯Cl and π-hole(isocyano group)⋅⋅⋅d_z²[Pt^II] contacts achieved a 1D extended ladder-type architecture. The density functional theory calculations, employing a set of computational tools, verified the role of I⋯Cl and π-hole(isocyano group)⋅⋅⋅d_z²[Pt^II] noncovalent bonds in the spectrum of noncovalent forces. The solid-state photophysical study revealed an amplification of luminescence intensity in the co-crystals, which is attributed to the suppression of the nonradiative relaxation pathways due to an increase in the rigidity of the chromophore center. Full article