Search Results (8,369)

Under the dual challenges of global energy crisis and climate change, the building sector, as a major carbon emitter consuming 33% of global primary energy, has seen its energy efficiency optimization become a critical pathway towards achieving carbon neutrality goals. The Window-to-Wall Ratio (WWR), serving as a core parameter in building envelope design, directly influences building energy consumption, with its optimized design playing a decisive role in balancing natural daylighting, ventilation efficiency, and thermal comfort. This study focuses on the traditional One-Seal dwellings (Yikeyin) in Kunming, China, establishing a dynamic wind field-thermal environment coupled analysis framework to investigate the impact mechanism of window dimensions (WWR and aspect ratio) on indoor thermal comfort under natural wind conditions in transitional climate zones. Utilizing the Grasshopper platform integrated with Ladybug, Honeybee, and Butterfly plugins, we developed parametric models incorporating Kunming’s Energy Plus Weather meteorological data. EnergyPlus and OpenFOAM were employed, respectively, for building heat-moisture balance calculations and Computational Fluid Dynamic (CFD) simulations, with particular emphasis on analyzing the effects of varying WWR (0.05–0.20) on temperature-humidity, air velocity, and ventilation efficiency during typical winter and summer weeks. Key findings include, (1) in summer, the baseline scenario with WWR = 0.1 achieves a dynamic thermal-humidity balance (20.89–24.27 °C, 65.35–74.22%) through a “air-permeable but non-ventilative” strategy, though wing rooms show humidity-heat accumulation risks; increasing WWR to 0.15–0.2 enhances ventilation efficiency (2–3 times higher air changes) but causes a 4.5% humidity surge; (2) winter conditions with WWR ≥ 0.15 reduce wing room temperatures to 17.32 °C, approaching cold thresholds, while WWR = 0.05 mitigates heat loss but exacerbates humidity accumulation; (3) a symmetrical layout structurally constrains central ventilation, maintaining main halls air changes below one Air Change per Hour (ACH). The study proposes an optimized WWR range of 0.1–0.15 combined with asymmetric window opening strategies, providing quantitative guidance for validating the scientific value of vernacular architectural wisdom in low-energy design. Full article

As global climate change accelerates, the urban heat island (UHI) phenomenon has become increasingly pronounced, posing significant challenges to urban energy balance, atmospheric processes, and public health. This study used the Weather Research and Forecasting (WRF) model to dynamically downscale two CMIP6 scenarios—moderate forcing (SSP245) and high forcing (SSP585)—focusing on Zhengzhou, a rapidly urbanizing city in central China. High-resolution simulations captured fine-scale intra-urban temperature patterns and analyze the spatial and seasonal variations in UHI intensity in 2030 and 2060. The results demonstrated significant seasonal variations in UHI effects in Zhengzhou for both 2030 and 2060 under SSP245 and SSP585 scenarios, with the most pronounced warming in summer. Notably, under the SSP245 scenario, elevated autumn temperatures in suburban areas reduced the urban–rural temperature gradient, while intensified rural cooling during winter enhanced the UHI effect. These findings underscore the importance of integrating high-resolution climate modeling into urban planning and developing targeted adaptation strategies based on future UHI patterns to address climate challenges. Full article

This study investigates how phospholipid headgroups influence passive membrane penetration and structural impact of four nitrogen-, sulfur-, and oxygen-containing heterocycles (NSO-HETs)—N-methyl-2-pyrrolidone (PIR), 1,4-dioxane (DIOX), oxane (OXA), and phenol (PHE). Using all-atom molecular dynamics simulations combined with Accelerated Weight Histogram free energy calculations, the passive transport of NSO-HETs across DPPC, DPPE, DPPA, and DPPG bilayers was characterized. DPPG showed the highest membrane affinity, increasing permeability (logP_memb/bulk) by 27–64% compared to DPPE, associated with the lowest permeability and tightest lipid packing. Free energy barriers are also decreased in DPPG relative to DPPE; PIR’s central barrier dropped from 19.2 kJ/mol (DPPE) to 16.6 kJ/mol (DPPG), while DIOX’s barrier decreased from 7.2 to 5.2 kJ/mol. OXA exhibited the lowest central barriers (1.2–2.2 kJ/mol) and uniquely accumulated at higher concentrations in the bilayer center than in bulk water, with free energy ranging from −3.4 to −5.9 kJ/mol. PHE and OXA caused significant bilayer thinning (up to 11%) and reduced lipid tail order, especially in DPPE and DPPA. Concentration effects were most pronounced in DPPE, where high solute loading disrupted lipid order and altered free energy profiles. These results highlight the crucial role of headgroup identity in modulating NSO-HET membrane permeability and structural changes. Full article

Asymmetric synthesis of chiral hydroxysulfones, key pharmaceutical intermediates, is challenging. We report an efficient synthesis from readily available materials via a one-pot photo-biocatalytic cascade reaction in aqueous conditions, utilizing visible light as an energy source. This sustainable process achieves up to 84% yields and 99% ee. Engineered ketoreductase produces R-configured products with high conversion and enantioselectivity across diverse substrates. Molecular dynamics (MD) simulations explored enzyme–substrate interactions and their influence on reaction activity and stereoselectivity. Full article

Background: Hepatocellular carcinoma (HCC) is one of the most common and fatal malignancies worldwide, characterized by remarkable molecular heterogeneity and poor clinical outcomes. Despite advancements in diagnosis and treatment, the prognosis for HCC remains dismal, largely due to late-stage diagnosis and limited therapeutic efficacy. Therefore, there is a critical need to identify novel therapeutic targets and explore alternative strategies, such as drug repurposing, to improve patient outcomes. Methods: In this study, we employed network pharmacology, molecular docking, and molecular dynamics (MD) simulations to explore the potential therapeutic targets of Nirmatrelvir in HCC. Results: Nirmatrelvir targets were predicted through SwissTarget (101 targets), SuperPred (1111 targets), and Way2Drug (38 targets). Concurrently, HCC-associated genes (5726) were retrieved from DisGeNet. Cross-referencing the two datasets identified 29 overlapping proteins. A protein–protein interaction (PPI) network constructed from the overlapping proteins was analyzed using CytoHubba, identifying 10 hub genes, with HDAC1, HDAC3, and STAT3 achieving the highest degree scores. Molecular docking revealed a strong binding affinity of Nirmatrelvir to HDAC1 (docking score = −7.319 kcal/mol), HDAC3 (−6.026 kcal/mol), and STAT3 (−6.304 kcal/mol). Moreover, Nirmatrelvir displayed stable dynamic behavior in repeated 200 ns simulation analyses. Binding free energy calculations using MM/GBSA showed values of −23.692 kcal/mol for the HDAC1–Nirmatrelvir complex, −33.360 kcal/mol for HDAC3, and −21.167 kcal/mol for STAT3. MM/PBSA analysis yielded −17.987 kcal/mol for HDAC1, −27.767 kcal/mol for HDAC3, and −16.986 kcal/mol for STAT3. Conclusions: The findings demonstrate Nirmatrelvir’s strong binding affinity towards HDAC3, underscoring its potential for future drug development. Collectively, the data provide computational evidence for repurposing Nirmatrelvir as a multi-target inhibitor in HCC therapy, warranting in vitro and in vivo studies to confirm its clinical efficacy and safety and elucidate its mechanisms of action in HCC. Full article

The polytetrafluoroethylene/aluminum (PTFE/Al) granular composite, a common formulation in impact-initiated energetic materials, undergoes mechanochemical coupling reactions under sufficiently strong dynamic loading. This investigation discusses the dynamic properties and the constitutive relationship of the PTFE/Al granular composite to provide a preliminary guide for the research on mechanical properties of a series of composite materials based on PTFE/Al as the matrix. Firstly, the 26.5Al-73.5PTFE (wt.%) composite specimens are prepared by preprocessing, mixing, molding, high-temperature sintering, and cooling. Then, the quasi-static compression and Hopkinson bar tests are performed to explore the mechanical properties of the PTFE/Al composite. Influences of the strain rate of loading on the yield stress, the ultimate strength, and the limited strain are also analyzed. Lastly, based on the experimental results, the material parameters in the Johnson–Cook constitutive model are obtained by the method of piecewise fitting to describe the stress–strain relation of the PTFE/Al composite. Combining the experimental details and the obtained material parameters, the numerical simulation of the dynamic compression of the PTFE/Al composite specimen is carried out by using the ANSYS/LS-DYNA platform. The results show that the computed stress–strain curves present a reasonable agreement with the experimental data. It should be declared that this research does not involve the energy release behavior of the 26.5Al-73.5PTFE (wt.%) reactive material because the material is not initiated within the strain rate range of the dynamic test in this paper. Full article

With the proposal of China’s “dual carbon” goal, the carbon market has become a vital tool for controlling carbon emissions. This study constructs a system dynamics model encompassing carbon trading, the economy, energy, population, and the environment, and conducts simulation analysis against the backdrop of China’s national carbon market’s implementation. The results indicate that the implementation of China’s national carbon market significantly promotes carbon emissions reduction, albeit at the cost of some economic development in the short term. However, the suppressive effect of the carbon market on carbon emissions is stronger than its negative impact on economic growth. The effects of carbon reduction strengthen with increases in carbon price, quota auction, CCER price, penalty severity, and the quota reduction rate and weaken with a higher CCER offset ratio. A moderate reduction in the tightening quota reduction rate is more conducive to achieving coordinated development across the multiple objectives of carbon reduction, economic development, and energy structure. Under the constraints of multiple objectives involving carbon reduction, economic development, and energy structure, the reasonable range for carbon prices is between CNY 77.9 and CNY 118.9 per ton, with the maximum quota auction of 23.4%. Additionally, the reasonable range for the quota reduction rates is between 0.84% and 2.18%, with the penalty severity set at 7. Full article

The integration of renewable energy into power grids is imperative for reducing carbon emissions and mitigating reliance on depleting fossil fuels. In this paper, we develop symmetric and asymmetric evolutionary game-theoretic models to analyze how user–grid cooperation in peak shaving can be enhanced by incorporating whole-process democracy (deliberative governance) into decision-making. Our framework captures excess returns, cooperation-driven profits, energy pricing, participation costs, and benefit-sharing coefficients to identify equilibrium conditions under varied subsidy, cost, and market scenarios. Furthermore, this study integrates the theory, path, and mechanism of deliberative procedures under the perspective of whole-process democracy, exploring how inclusive and participatory decision-making processes can enhance cooperation in renewable energy systems. We simulate seven scenarios that systematically adjust subsidy rates, cost–benefit structures, dynamic pricing, and renewable-versus-conventional competitiveness, revealing that robust cooperation emerges only under well-aligned incentives, equitable profit sharing, and targeted financial policies. These scenarios systematically vary these key parameters to assess the robustness of cooperative equilibria under diverse economic and policy conditions. Our findings indicate that policy efficacy hinges on deliberative stakeholder engagement, fair profit allocation, and adaptive subsidy mechanisms. These results furnish actionable guidelines for regulators and grid operators to foster sustainable, low-carbon energy systems and inform future research on demand response and multi-source integration. Full article

This study details how 3-(naphthalen-2-yl)-1-phenylprop-2-en-1-one (3NPEO) behaves in terms of photophysics when exposed to different solvents. The solvatochromic effect study reveals significant polarity shifts in the excited states of the 3NPEO compound, likely due to an intramolecular proton transfer mechanism. Measurements of dipole moments provide insight into their resonance structures in both ground and excited states. Electrochemical analysis revealed a reversible redox process, indicating a favorable charge transport potential. HOMO and LUMO energies of the compound were computed via oxidation and reduction potential standards. 3NPEO exhibits optimal one-photon and two-photon absorption characteristics, validating its suitability for visible wavelength laser applications in photonic devices. Furthermore, molecular docking and dynamics simulations demonstrated strong interactions between 3NPEO and the progesterone receptor enzyme, supported by structure–activity relationship (SAR) analyses. In vitro cytotoxicity assays on the MDAMB-231 breast cancer cell line showed moderate tumor cell inhibitory activity. Apoptosis studies confirmed the induction of both early and late apoptosis. These findings suggest that 3NPEO holds promise as a potential anticancer agent targeting the progesterone receptor in breast cancer cells. Overall, the findings highlight the substantial influence of solvent polarity on the photophysical properties and the design of more effective and stable therapeutic agents. Full article

The reliable and economical operation of modern power systems is increasingly complex due to the integration of diverse energy sources and dynamic load patterns. A critical challenge is maintaining the balance between electricity supply and demand within various operational constraints. This study addresses the economic scheduling of generation units using a Mixed Integer Programming (MIP) optimization model. Key constraints considered include reserve requirements, ramp rate limits, and minimum up/down time. Simulations are performed across multiple scenarios, including systems with spinning reserves, responsive demand, renewable energy integration, and energy storage systems. For each scenario, the optimal mix of generation resources is determined to meet a 24 h load forecast while minimizing operating costs. The results show that incorporating demand responsiveness and renewable resources enhances the economic efficiency, reliability, and flexibility of the power system. Full article

Magnetite (Fe₃O₄) provides a protective corrosion layer in the steam generators of nuclear power plants. The presence of monoethanolamine (MEA) in coolant water has a beneficial effect on corrosion processes. In that context, the adsorption of MEA and ethanol–ammonium cation on the {111} surface of magnetite was studied using the molecular dynamics (MD) method. A modified version of the mechanical force field (ClayFF) was used. The systems were simulated at different temperatures (423 K; 453 K; 503 K). Surface coverage data were obtained from adsorption simulations; the root-mean-square deviation (RMSD) of the target molecules were calculated, and their minimum distance to the magnetite surface was traced. The potential and adsorption energies of MEA were calculated as a function of temperature. It has been established that the interaction between MEA and magnetite is due to electrostatic phenomena and the adsorption rate increases with temperature. A comparison was made with existing experimental results and similar MD simulations. Full article

An efficient integrated energy system (IES) can enhance the potential of building energy conservation and carbon mitigation. However, imbalances between user-side demand and supply side output present formidable challenges to the operational dispatch of building energy systems. To mitigate heat rejection and improve dispatch optimization, an integrated building energy system incorporating waste heat recovery via an absorption heat pump based on the flow temperature model is adopted. A comprehensive analysis was conducted to investigate the correlation among heat pump operational strategies, thermal comfort, and the dynamic thermal storage capacity of piping network systems. The optimization calculations and comparative analyses were conducted across five cases on typical season days via the CPLEX solver with MATLAB R2018a. The simulation results indicate that the operational modes of absorption heat pump reduced the costs by 4.4–8.5%, while the absorption rate of waste heat increased from 37.02% to 51.46%. Additionally, the utilization ratio of battery and thermal storage units decreased by up to 69.82% at most after considering the pipeline thermal inertia and thermal comfort, thus increasing the system’s energy-saving ability and reducing the pressure of energy storage equipment, ultimately increasing the scheduling flexibility of the integrated building energy system. Full article

Autonomous Unmanned Surface Vehicle (USV) operations in complex ocean engineering scenarios necessitate robust navigation, guidance, and control technologies. These systems require reliable sensor-based object detection and efficient, safe, and energy-aware path planning. To address these multifaceted challenges, this paper proposes a novel synergistic AI framework. The framework integrates (1) a novel adaptation of the Swin-Transformer to generate a dense, semantic risk map from raw visual data, enabling the system to interpret ambiguous marine conditions like sun glare and choppy water, enabling real-time environmental understanding crucial for guidance; (2) a Transformer-enhanced A-star (T-ASTAR) algorithm with spatio-temporal attentional guidance to generate globally near-optimal and energy-aware static paths; (3) a domain-adapted TD3 agent featuring a novel energy-aware reward function that optimizes for USV hydrodynamic constraints, making it suitable for long-endurance missions tailored for USVs to perform dynamic local path optimization and real-time obstacle avoidance, forming a key control element; and (4) CUDA acceleration to meet the computational demands of real-time ocean engineering applications. Simulations and real-world data verify the framework’s superiority over benchmarks like A* and RRT, achieving 30% shorter routes, 70% fewer turns, 64.7% fewer dynamic collisions, and a 215-fold speed improvement in map generation via CUDA acceleration. This research underscores the importance of integrating powerful AI components within a hierarchical synergy, encompassing AI-based perception, hierarchical decision planning for guidance, and multi-stage optimal search algorithms for control. The proposed solution significantly advances USV autonomy, addressing critical ocean engineering challenges such as navigation in dynamic environments, object avoidance, and energy-constrained operations for unmanned maritime systems. Full article

Estrogen receptor alpha (ERα) plays a vital role in the development and progression of breast cancer by regulating the expression of genes associated with cell proliferation in breast tissue. ERα inhibition is a key strategy in the prevention and treatment of breast cancer. Previous research modified chalcone compounds into pyrazoline benzenesulfonamide derivatives (Modifina) which show activity as an ERα inhibitor. This study aimed to design novel pyrazoline benzenesulfonamide derivatives (PBDs) as ERα antagonists using in silico approaches. Structure-based and ligand-based drug design approaches were used to create drug target molecules. A total of forty-five target molecules were initially designed and screened for drug likeness (Lipinski’s rule of five), cytotoxicity, pharmacokinetics and toxicity using a web-based prediction tools. Promising candidates were subjected to molecular docking using AutoDock 4.2.6 to evaluate their binding interaction with ERα, followed by molecular dynamics simulations using AMBER20 to assess complex stability. A pharmacophore model was also generated using LigandScout 4.4.3 Advanced. The molecular docking results identified PBD-17 and PBD-20 as the most promising compounds, with binding free energies (ΔG) of −11.21 kcal/mol and −11.15 kcal/mol, respectively. Both formed hydrogen bonds with key ERα residues ARG394, GLU353, and LEU387. MM-PBSA further supported these findings, with binding energies of −58.23 kJ/mol for PDB-17 and −139.46 kJ/mol for PDB-20, compared to −145.31 kJ/mol, for the reference compound, 4-OHT. Although slightly less favorable than 4-OHT, PBD-20 demonstrated a more stable interaction with ERα than PBD-17. Furthermore, pharmacophore screening showed that both PBD-17 and PBD-20 aligned well with the generated model, each achieving a match score of 45.20. These findings suggest that PBD-17 and PBD-20 are promising lead compounds for the development of a potent ERα inhibitor in breast cancer therapy. Full article

This paper addresses the challenge of maximizing power extraction in offshore wind energy systems through the development of an enhanced maximum power point tracking (MPPT) control strategy. Offshore wind energy is inherently intermittent, leading to discrepancies between power generation and electricity demand. To address this issue, we propose three advanced control algorithms to perform a comparative analysis: sliding mode control (SMC), the Integral Backstepping-Based Real-Twisting Algorithm (IBRTA), and Feed-Back Linearization (FBL). These algorithms are designed to handle the nonlinear dynamics and aerodynamic uncertainties associated with offshore wind turbines. Given the practical limitations in acquiring accurate nonlinear terms and aerodynamic forces, our approach focuses on ensuring the adaptability and robustness of the control algorithms under varying operational conditions. The proposed strategies are rigorously evaluated through MATLAB/Simulink 2024 A simulations across multiple wind speed scenarios. Our comparative analysis demonstrates the superior performance of the proposed methods in optimizing power extraction under diverse conditions, contributing to the advancement of MPPT techniques for offshore wind energy systems. Full article