Search Results (6,762)

Assessing and optimizing regional ecological networks is critical for mitigating fragmentation-driven ecological risks and informing evidence-based territorial spatial planning in China. In this study, we developed a comprehensive evaluation framework integrating ecosystem services, ecological sensitivity, and landscape connectivity to identify ecological sources in Anyang City, China. We then extracted ecological corridors and nodes using circuit theory and constructed the city’s ecological network. Notably, we applied complex network theory combined with topological robustness analysis for optimization to enhance network stability. The analysis identified 43 ecological sources (820.72 km²; 11.16% of the region), predominantly distributed in western Anyang. A total of 82 corridors (460.35 km), 62 pinch points, and 120 barrier points were mapped—primarily in the west, revealing critical connectivity deficits. Network optimization through the addition of 10 strategic corridors significantly enhanced structural balance and functionality, with average degree, closeness centrality, clustering coefficient, eigenvector centrality, and graph density increasing by 5.55–12.19%, and their standard deviations decreasing by an average of 19.32%. Global efficiency (+8.74%), the largest connected component ratio (+0.73%), and node/edge recovery robustness (+17.44%/+18.08%) also improved markedly, confirming greater connectivity and resilience. Our methodology comprehensively integrates ecosystem functional services, disturbance resistance, and spatial structural stability, providing a practical reference for the construction and optimization of regional ecological networks in mountainous–plain transition zones of China. Full article

Zinc titanate (ZnTiO₃) is a chemically stable and non-toxic oxide perovskite whose photovoltaic potential remains largely unexplored due to its wide indirect bandgap. This study evaluates whether oxygen-vacancy (F-center) engineering can tailor its electronic structure and improve its suitability as a photovoltaic absorber. Density Functional Theory (DFT) calculations using VASP (PAW − GGA/PBE + U) were performed to evaluate structural stability, electronic properties, and electron affinity, while optical absorption was modeled through a combined Tauc–Gaussian approach. Device performance was assessed via SCAPS-1D simulations in an FTO/ZnO/ZnTiO₃/Spiro-OMeTAD architecture. Oxygen vacancies induce bandgap narrowing from ~2.96 eV to ~1.47 eV and generate Ti-3d-dominated donor-like and deep intragap states. The calculated electron affinity is ~3.77 eV. Simulated single-layer devices reach Voc ≈ 1.11 V, Jsc ≈ 8.27 mA·cm⁻², FF ≈ 83%, and a maximum efficiency of ~7.65%, primarily limited by moderate absorption strength and defect-assisted recombination. Multilayer configurations indicate that geometric optimization can significantly enhance projected efficiency, approaching 19.25% under idealized conditions. Although vacancy engineering extends visible-light absorption, the intrinsic indirect band-gap character constrains the ultimate photovoltaic performance of ZnTiO₃. Full article

To facilitate the next generation of renewable energy devices, it is important to engineer oxygen reduction reaction (ORR) catalysts that balance efficiency and production costs. This work examines oxygen adsorption on the WC (0001) surface as a function of electrode potential, utilizing DFT simulations with an implicit solvent environment. The results demonstrate that electrode potential significantly influences oxygen adsorption energy and electronic structure. Among the adsorption sites examined, the top site exhibits the highest stability across the entire potential range. The observed reduction in adsorption energy at lower potentials is attributed to the d-band center moving further from the Fermi energy, which weakens C–O orbital interactions, as revealed by DOS and COHP analyses. Our results demonstrate the crucial role of electrochemical conditions in modulating catalytic behavior and provide valuable insights for optimizing tungsten carbide (WC)-based electrocatalysts for ORR applications. Full article

As a typical example of a high-density city, Macau’s medical resource allocation system, a key component of the city’s complex socio-technical system, suffers from significant spatial imbalances, which restricts the overall effectiveness of the medical service system. Based on the perspective of systems science theory, regards the allocation of medical resources as a dynamic system with multiple coupled factors. It comprehensively utilizes systems research methods such as POI data mining and space syntax analysis and employs techniques such as kernel density analysis and spatial structure coupling models to systematically evaluate the spatial structure, resource accessibility, and service balance of Macau’s medical service system. It found that (1) the Macau Peninsula has concentrated core medical resources, such as the Conde de São Januário Hospital (CHCSJ) and Kiang Wu Hospital, which form a core subsystem with high service saturation. Excessive concentration of resources has led to high concentration of a certain type of facility. (2) Taipa Island and the Cotai Reclamation Area have created an extended subsystem of medical resources along with urban development. However, the northern area does not have enough facilities, and its internal structure is not balanced. (3) Coloane Island has only basic health stations remaining, forming a marginal subsystem with scarce medical resources, which has a significant hierarchical gap with the core and extended subsystems. This spatial pattern of “saturated Macau peninsula, expanded Taipa Island, and sparse Coloane Island” is essentially a concrete manifestation of the imbalance between the medical resource allocation system and the urban spatial development system. Therefore, based on system optimization theory, it proposes constructing a multi-level, networked spatial system for medical facilities to promote the coordinated operation of various regional medical subsystems and achieve overall functional optimization and a balanced layout for Macau’s medical service system. This research analyzes the imbalance mechanism of high-density urban public service systems using systems science methods, providing not only a scientific basis for the precise optimization of Macau’s medical resource allocation system but also a practical reference for the planning and governance of similar high-density urban public service systems under a systems thinking framework. Full article

To investigate the impact mechanism of different platoon control strategies on mixed traffic flow, this paper evaluates the overall performance of different heterogeneous platoon control strategies in smoothing small traffic disturbances and improving traffic safety. First, this paper derives the stability conditions for homogeneous and mixed traffic flow based on transfer function theory. Second, by simulating small disturbance experiments, the trend of speed under different traffic densities and the penetration rate of CAVs are analyzed. The characteristics of speed change coefficients under different platoon control strategies are comparatively analyzed based on the results in part 1. Finally, numerical simulation experiments were designed to analyze the safety performance of traffic flow under each strategy. The results show that (1) the combination of a variable time gap strategy with vehicle speed has the strongest ability to suppress disturbances. Among the combination spacing strategies, the combination of the variable time gap strategy with vehicle speed and the constant time gap strategy performs best in smoothing small disturbances. (2) At low penetration rates, incorporating CAVs may increase the instability of the traffic flow, while at high rates, CAVs effectively enhance the stability. These findings provide important guidance for selecting platoon control strategies in mixed traffic flow environments from the perspective of stability and safety. Full article

The development of lightweight materials with high and reversible hydrogen storage capacity remains a key materials design challenge. Here, we investigate pristine and Ti-decorated C₃B₂ quantum dots using DFT, DLPNO-CCSD(T), and statistical thermodynamics. Pristine C₃B₂ strongly chemisorbs H₂ (E_ads = −0.93 eV), while Ti decoration moderates the interaction to a reversible regime (E_ads = −0.39 eV) through a balanced Kubas-type mechanism. Structural analysis shows that the Ti center becomes saturated at approximately five H₂ molecules via Kubas-type coordination, while additional hydrogen molecules are stabilized in the vicinity of the Ti–C₃B₂ framework through cooperative interactions. Sequential adsorption shows that up to 20 H₂ molecules can be stored per Ti–C₃B₂ unit. Thermodynamic and kinetic analyses reveal moderate desorption temperatures (≈322–366 K) and ultrafast release times, ensuring efficient cycling. Under realistic operating conditions (30/3 atm; 298/373 K), Ti–C₃B₂ achieves a reversible capacity of 20.10 wt%, surpassing DOE targets. These results highlight Ti-decorated C₃B₂ quantum dots as a promising, design-tunable platform for next-generation solid-state hydrogen storage. Full article

The design, production, and study of new poly[ADP-ribose] polymerase 1 (PARP-1) inhibitors have emerged as an interesting exploration area, since PARP-1 is an overexpressed enzyme in several carcinomas. In this sense, menadione, or vitamin K3, is well known for its use in correct blood clotting, and for the generation of reactive oxygen species, but it is important to mention that it has been used as an antineoplastic agent against several cell lines. Related to the last commentary, in this work, four novel molecules (2–5) were produced from menadione through a Michael addition protocol, using 1,2-ethanedithiol, cysteamine, benzene-1,4-dithiol, and 4-aminobenzenethiol as nucleophiles, and menadione (1) as substrate, to evaluate them as plausible candidates to inhibit PARP-1. It is convenient to note that after their production and spectroscopic characterization, both docking and theoretical studies for each compound were conducted, using density functional theory (DFT) with the hybrid method B3LYP with the 6-311G(d,p) basis set. As a complement, the reactivity properties determined by DFT calculations were obtained for all compounds; the results revealed that 2 has the best properties to bind with PARP-1, and 3 offered good results. Hence, the target compounds were evaluated in vitro, determining their activity against PARP-1, using olaparib as a reference. Molecules 2 and 3 displayed the free binding energy values −7.97 and −9.35 kcal/mol, respectively, but 2 has the best IC₅₀ value, 13.76 µM. It is important to highlight that 2 and 3 must be considered as potential new inhibitor agents against PARP-1, exhibiting competitive IC₅₀ values with olaparib. Full article

In this study, density functional theory (DFT) within the generalized gradient approximation (GGA) is employed to investigate the structural, electronic, mechanical, and thermoelectric properties of perovskite hydrides XZrH₃ (X = Mg, Ca, Sr, Ba). Mechanical stability and ductility are evaluated through the Cauchy pressure, Pugh’s ratio, and Poisson’s ratio, all of which point to ductile behavior with a dominant ionic-bonding character. Electronic structure calculations reveal metallic behavior arising from band overlap at the Fermi level. Equilibrium energy–volume data are fitted with the Murnaghan equation of state, and transport coefficients are extracted using the BoltzTraP package as implemented in WIEN2k. The absence of a band gap and the overlap between valence and conduction bands confirm conductor-like behavior. Lattice thermal conductivity for MgZrH₃, CaZrH₃, SrZrH₃, and BaZrH₃ increases monotonically with temperature. Overall, the results identify MgZrH₃ in particular as a promising candidate for thermoelectric devices and solid-state hydrogen storage, thereby supporting progress toward a sustainable hydrogen economy. Full article

In this study, sixteen secondary metabolites, including two chromones, four dibenzofurans, three lipids, three depsides, two aromatic compounds, a quinone, and a terpene, were detected in the methanol:acetone (1:1 v/v) extract of the lichen Hypotrachyna enderythraea (Zahlbr.) Hale, using High-Performance Liquid Chromatography coupled to Orbitrap Electrospray Ionization tandem Mass Spectrometry (HPLC-Orbitrap ESI tandem MS/MS). These metabolites were characterized by analysis of their exact molecular masses and corresponding fragmentation patterns. The retention times of the identified metabolites were compared with those of standard compounds, confirming the presence of naturally occurring bioactive compounds. Density Functional Theory (DFT) calculations were employed to investigate preferential deprotonation sites in representative polyprotic metabolites. All these findings may contribute to expanding the spectrum of compounds identified within the genus Hypotrachyna and to evaluating their potential biological activities. Full article

Cylinder–plate combined structures (CPCS) are widely used in aerospace, marine engineering, and offshore platform systems. During service, they are frequently subjected to stochastic excitations induced by turbulent boundary layers, acoustic loads, hydrodynamic disturbances, and broadband operational vibrations. Excessive random vibration responses may significantly reduce structural reliability, accelerate fatigue damage, and compromise operational safety. To address these engineering challenges, a unified stochastic dynamic analysis and vibration suppression framework is established for functionally graded graphene platelet-reinforced composites (FG-GPLRC) CPCS equipped with distributed dynamic vibration absorbers (DVAs). Adopting the First-order Shear Deformation Theory (FSDT), a comprehensive energy functional for the CPCS is established, in which the penalty method is implemented to impose boundary conditions and ensure interface continuity. Subsequently, the Pseudo-excitation Method (PEM) is utilized to convert the stochastic vibration analysis into an equivalent deterministic harmonic problem, and the governing equations are spatially discretized by combining the spectral geometric method (SGM) with the Ritz variational procedure, enabling efficient evaluation of power spectral density (PSD) and root-mean-square (RMS) responses. The reliability of the proposed model is verified through a series of numerical validation comparisons. On this basis, comprehensive parametric investigations are conducted to assess how material properties, structural geometries, and critical DVA parameters influence system behavior. The results demonstrate that the incorporation of distributed DVAs can achieve superior vibration suppression performance. This study provides an efficient and reliable theoretical framework for stochastic vibration analysis and damping design of advanced composite plate–shell coupled structures operating in complex random environments, offering important theoretical support for dynamic optimization design in aerospace and marine engineering applications. Full article

As urbanization accelerates in China, the protection and renewal of historical and cultural districts have become key issues. The Beiyuanmen Historical and Cultural District in Xi’an, with its long history and cultural significance, is a prime example. This study uses Beiyuanmen as a case study, employing Baidu heatmap data, Point of Interest (POI) data, and space syntax theory to examine the district’s spatial layout, crowd activity distribution, and functional structure. The purpose is to quantify its vitality and spatial characteristics, providing a basis for scientific planning. The methods involve analyzing spatiotemporal crowd activity intensity via heatmaps, assessing street network configuration through integration and choice values, and comparing POI data from 2014 and 2024 to track functional evolution. The research identifies the distinctive spatiotemporal patterns of crowd activity, revealing not only a southeast concentration correlated with urban functions but also distinct diurnal rhythms—a bimodal pattern on weekdays versus a sustained leisure-oriented pattern on weekends, underscoring a functional shift. It also explores the directed permeability of the spatial structure, identifying streets like Miaohou Street that form a highly integrated “cross-shaped backbone”. Analysis of POI data shows that commercial services dominate and have expanded outward, with the growth rate of POI density in the control area surpassing that of the core, indicating a trend of functional diffusion. Finally, the study highlights Miaohou Street, Beiguangji Street, Damai Market Street, Beiyuanmen, and Sajinqiao as key areas, and it concludes by proposing integrated planning recommendations that focus on four strategic aspects—spatial and crowd activity distribution management, functional zoning guidance, enhancement of public services and cultural displays, and alignment with broader urban policies—for prioritized landscape enhancement and tourism. Full article

Behavioral finance theory predicts that Processing Fluency—the subjective ease of parsing a nominal stimulus—should systematically influence investor attention and asset pricing through heuristic-based decision making. Yet modern equity markets, increasingly dominated by High-Frequency Trading (HFT) and algorithmic execution, provide powerful near-instantaneous arbitrage forces that should neutralize any pricing premium arising from superficial nominal cues. Whether cognitive biases such as the “Ticker Fluency” effect and the “Alphabet Effect” persist in this algorithmic environment or have been fully arbitraged away remains an open empirical question with direct implications for the boundary conditions of Processing Fluency Theory. We address this gap by applying a deterministic Heuristic Fluency Score—based on vowel density and consonant cluster penalties—to all 492 S&P 500 constituents over 752 trading days (January 2021–January 2024), estimating individual stock Fama-French 3-Factor Alphas via daily time-series regressions, and testing whether fluency or alphabetical rank explains cross-sectional variation in abnormal returns after controlling for Liquidity, Amihud illiquidity, and GICS Sector Fixed Effects. To guard against Selection Bias, we explicitly contrast a biased illustrative case study ($N=25$, 2019–2024) against the rigorous full-market analysis. We find no statistically or economically significant effect: the Fluency Score coefficient is $\beta =0.0036$ ($p=0.495$) and the Alphabet Rank coefficient is $\beta =-0.0027$ ($p=0.642$), with the results robust to all tested parameterizations ($\lambda \in [0.05,0.20]$; $p>0.50$ throughout). These findings establish a boundary condition of Processing Fluency Theory: in algorithm-dominated, highly liquid large-cap markets, cognitive biases in nominal cues are fully absorbed by arbitrage, and ticker symbols function as neutral identifiers rather than heuristic signals. Residual effects, if any, are more likely to manifest in attention-based or volume-related outcomes, or in less institutionalized market segments where algorithmic participation is lower. Full article

This paper systematically studied the structural, mechanical, electronic, and optical characteristics of cubic KZnX₃ (X = F, Cl, Br, and I) perovskites through the density functional theory (DFT) in the Quantum Espresso framework. Structural optimization and stability analyses confirm that all compounds crystallize in the cubic Pm-3m phase and are thermodynamically, mechanically, and dynamically stable. Elastic constants indicate that the materials are anisotropic and ductile in nature. Calculations of Debye temperatures show a systematic decrease of 402 K (KZnF₃) to 158 K (KZnI₃), which is related to the increasing mass of halogen and its impact on the rigidity of the lattice. Electronic structure calculations show that all compounds are indirect bandgap semiconductors, with bandgaps systematically decreasing from 4.24 eV (KZnF₃) to 0.86 eV (KZnI₃) at the HSE06 level, enabling tunable semiconducting characteristics for optoelectronic applications. The analysis of the density of states and charge density indicates that the bonding between Zn and X is mixed ionic and covalent and that the bonding between K and X is mostly ionic. Calculations of optical properties show an increase in polarizability, absorption, refractive index and plasmonic response when heavier halogen is used, highlighting the potential of KZnX₃ perovskites for photovoltaic and optoelectronic devices. Overall, halogen substitution in KZnX₃ provides an effective strategy for tailoring electronic and optical properties. Full article

Organic solar cells require molecular materials with broad absorption and proper energy-level alignment to maximize photon harvesting and charge transport; in this context, this work focuses on the computational design and characterization of π-conjugated push–pull chromophores, providing an integrated evaluation of their electronic, thermodynamic, and optoelectronic properties for photovoltaic applications. The chromophores were optimized using DFT/ b3lyp/6-31g+(d,p) in Gaussian16, incorporating solvation effects through the CPCM model. Electronic, thermodynamic, and optical properties were investigated using DFT and TD-DFT/CAM-B3LYP/6-311+G(d,p), including the calculation of absorption and emission spectra, first hyperpolarizability, and two-photon absorption. The STQ-PP chromophores exhibit differentiated optoelectronic responses, with DTTQ-DPP-1 showing an energy gap of 0.82–0.86 eV, stabilized LUMO levels between −2.50 and −2.61 eV, high electronic polarizability, and optical absorption extended beyond 800 nm, favoring the harvesting of low-energy photons, whereas DTTQ-DPP displays a gap close to 2.70 eV and absorption predominantly localized in the UV region, associated with potentially inferior photovoltaic performance. Compared with commercial donor materials, DTTQ-DPP-1 exhibits a red-shifted absorption into the NIR and a smaller gap, indicating enhanced low-energy photon capture; its structural stability and increased rigidity further support its photovoltaic viability. Full article

The development of efficient and non-toxic fuels for direct liquid fuel cells has highlighted ascorbic acid (AA) as a sustainable energy source. This study presents a combined theoretical and experimental investigation of ascorbate oxidation on an Au-Pt electrode in alkaline medium. Density functional theory (DFT) calculations reveal that Au deposition on Pt creates a more homogeneous and active surface, significantly enhancing the adsorption energy of ascorbate (−7.54 eV vs. −5.80 eV on bare Pt). Electrochemically, this translates to a superior performance, where the Au-Pt electrode achieves a 38% reduction in charge-transfer resistance, a higher current density, and a lower Tafel slope of 77 mV dec⁻¹, indicating accelerated kinetics. The electrode also retains its activity over 1000 cycles, confirming exceptional durability. This synergistic combination of theoretical and experimental results establishes Au-Pt as a premier catalyst for sustainable ascorbate-based energy conversion. Full article