Search Results (379)

The development of anode-free sodium metal batteries (AFSMBs) offers a promising pathway to achieve ultrahigh energy density and cost efficiency inherent to conventional sodium ion/metal batteries. However, irreversible Na plating/stripping and dendritic growth remain critical barriers. Herein, we demonstrate that separator engineering is a pivotal strategy for stabilizing AFSMBs. Through systematic evaluation of four separators—2500 separator (PP), 2325 separator (PP/PE/PP), glass fiber (GF), and an Al₂O₃-coated PE membrane, we reveal that the Al₂O₃-coated separator uniquely enables exceptional interfacial kinetics and morphological control. Na||Na symmetric cells with Al₂O₃ coated separator exhibit ultralow polarization (4.5 mV) and the highest exchange current density (1.77 × 10⁻² mA cm⁻²), while the anode-free AlC-NFPP full cells retain 91.6% capacity after 150 cycles at 2C. Specifically, the Al₂O₃ coating homogenizes Na⁺ flux, promotes dense and planar Na deposition, and facilitates near-complete stripping with minimal “dead Na”. This work establishes ceramic-functionalized separators as essential enablers of practical high-energy AFSMBs. 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

Heating, ventilation, and air-conditioning (HVAC) systems account for the largest share of energy consumption in European Union (EU) buildings, representing approximately 40% of the final energy use and contributing significantly to carbon emissions. Latent thermal energy storage (LTES) using phase change materials (PCMs) has emerged as a promising strategy to enhance HVAC efficiency. This review systematically examines the role of latent thermal energy storage using phase change materials (PCMs) in optimizing HVAC performance to align with EU climate targets, including the Energy Performance of Buildings Directive (EPBD) and the Energy Efficiency Directive (EED). By analyzing advancements in PCM-enhanced HVAC systems across residential and commercial sectors, this study identifies critical pathways for reducing energy demand, enhancing grid flexibility, and accelerating the transition to nearly zero-energy buildings (NZEBs). The review categorizes PCM technologies into organic, inorganic, and eutectic systems, evaluating their integration into thermal storage tanks, airside free cooling units, heat pumps, and building envelopes. Empirical data from case studies demonstrate consistent energy savings of 10–30% and peak load reductions of 20–50%, with Mediterranean climates achieving superior cooling load management through paraffin-based PCMs (melting range: 18–28 °C) compared to continental regions. Policy-driven initiatives, such as Germany’s renewable integration mandates for public buildings, are shown to amplify PCM adoption rates by 40% compared to regions lacking regulatory incentives. Despite these benefits, barriers persist, including fragmented EU standards, life cycle cost uncertainties, and insufficient training. This work bridges critical gaps between PCM research and EU policy implementation, offering a roadmap for scalable deployment. By contextualizing technical improvement within regulatory and economic landscapes, the review provides strategic recommendations to achieve the EU’s 2030 emissions reduction targets and 2050 climate neutrality goals. Full article

The article describes a simple and scalable preparation of 2-monothiacalix[4]arene 7, the simplest representative of the mixed-bridged (CH₂ and S) calix[4]arenes. The synthesis is based on the condensation of linear building blocks (bisphenols), which are relatively readily available, and allows, depending on the conditions, the use of two alternative reaction routes that provide macrocycle 7 in high yield. The dynamic behavior of the basic macrocyclic skeleton was investigated using NMR spectroscopy at variable temperatures. High-temperature measurements showed that compound 7 undergoes a cone–cone equilibrium with activation free energy ΔG^# of the inversion process of 63 kJ·mol⁻¹. Interestingly, the same barrier for the oxidized sulfone derivative 14 shows a value of 60 kJ·mol⁻¹, indicating weakened hydrogen bonds at the lower rim of the calixarene. The same was also confirmed at low temperatures, when barriers to changing the direction of the cyclic hydrogen bond arrays (flip-flop mechanism) were determined (compare ΔG^# = 44 kJ·mol⁻¹ for 7 vs. ΔG^# = 40 kJ·mol⁻¹ for 14). Full article

In order to explore the essence of the anticoccidiosis of anticoccidial drugs under bioelectric currents, the intermolecular double-proton transfer and conformational transformation of 4-pyridone-3-carboxylic acid were investigated by quantum chemistry calculations (at the M06-2X/6-311++G**, M06-2X/aug-cc-pVTZ and CCSD(T)/aug-cc-pVTZ levels) and finite temperature string (FTS) under external electric fields. The solvent effect of H₂O on the double-proton transfer was evaluated by the integral equation formalism polarized continuum model. The results indicate that the influences of the external electric fields along the direction of the dipole moment on double-proton transfer are significant. The corresponding products are controlled by the direction of the external electric field. Due to the first-order Stark effect, some good linear relationships form between the changes of the structures, atoms in molecules (AIMs) results, surface electrostatic potentials, barriers of the transition state, and the external electric field strengths. From the gas to solvent phase, the barrier heights increased. The spatial order parameters (ϕ, ψ) of the conformational transformation could be quickly converged through the umbrella sampling and parameter averaging, and thus the free-energy landscape for the conformational transformation was obtained. Under the external electric field, there is competition between the double-proton transfer and conformational transformation. The external electric field greatly affects the cooperativity transfer, while it has little effect on the conformational transformation. This study is helpful in the selection and updating of anticoccidial drugs. Full article

The electrochemical reduction of carbon monoxide (COER) offers a promising route for generating value-added multi-carbon (C₂₊) products, such as ethanol, but achieving high catalytic performance remains a significant challenge. Herein, we performed comprehensive density functional theory (DFT) computations to evaluate CO-to-ethanol conversion on single metal atoms anchored on graphitic carbon nitride (TM/g–CN). We showed that these metal atoms stably coordinate with edge N sites of g–CN to form active catalytic centers. Screening 20 TM/g–CN candidates, we identified V/g–CN and Zn/g–CN as optimal catalysts: both exhibit low free-energy barriers (<0.50 eV) for the key ^*CO hydrogenation steps and facilitate C–C coupling via an Eley–Rideal mechanism with a negligible kinetic barrier (~0.10 eV) to yield ethanol at low limiting potentials, which explains their superior COER performance. An analysis of d-band centers, charge transfer, and bonding–antibonding orbital distributions revealed the origin of their activity. This work provides theoretical insights and useful guidelines for designing high-performance single-atom COER catalysts. Full article

We present a theoretical model of the hydrogenation and amination of a primal carbon cluster of the tangled polycyclic type. Hydrogen atoms were introduced via H₂, while the nitrogen source was NH₃. The initial chemical processes were modeled using Born–Oppenheimer Molecular Dynamics. Metadynamics was employed to accelerate the saturation. The reactions were characterized in terms of barriers, topology, and intricate changes in the electronic structure. All transition states were identified. Multiple mechanisms for each type of reaction were discovered. Occasional unbiased changes in the carbon skeleton, induced by the guided processes, were observed. The initial addition reactions had no barriers due to the instability and high reactivity of the carbon structure. The final product of barrierless hydrogen saturation was C₂₅H₂₆. This molecule included multiple isolated double bonds, a medium-sized conjugated π system, and no triple bonds. Ammonia additions resulted in quaternary ammonium groups and primary amino groups. In the subsequent amination, a barrier appeared in fewer steps than in repetitive hydrogenation. The final product of barrierless saturation with NH₃ was C₂₅H₂(NH₃)₂NH₂. Further amination was characterized by a forward free-energy barrier of an order of magnitude larger than the reverse reaction, and the product was found to be unstable. Full article

Globally, the proportion of the consumption of fruits in the human diet shows an increasing trend. However, fruits may incur significant losses during the post-harvest storage and transportation process due to metabolic activities and mechanical damage. Post-harvest coating technology has been proven to be an effective means of reducing quality loss, and it offers the advantages of being environmentally friendly, energy-efficient, and free of chemical residues. This article begins with an introduction to the three main mechanisms of coating preservation, including physical barrier effects, physiological metabolism regulation, and antibacterial and antioxidant effects. Secondly, this paper comprehensively reviews the latest progress of coating application technology in the field of fruit preservation, and summarizes the development of coating application technology in recent years, which is divided into two categories: traditional technology and fiber coating formation technology. Among these, the spraying method in traditional technology and microfluidic spinning technology in fiber coating formation technology are emphasized. This information will help to further develop coating application techniques to improve post-harvest fruit preservation. Full article

For the first time, a mixture of PbTe and Pb- and Te-oxides coated with carbon, under electron beam irradiation (EBI), was transformed into quantum dots, nanocrystals, nanoparticles and grains of PbTe with a sintered appearance. A small portion of non-stoichiometric phases was also obtained. By selecting conditions that favor the instantaneous transformation, the Gibbs free energy barrier is lowered for obtaining different PbTe structures. The driving force associated with the high-energy milling requires 4 h of processing time to reach a complete transformation, while a high-energy source kinetically affects precursor surfaces to cause an abrupt global chemical transformation instantly. Importantly, the size of the PbTe structures increases as they approach the irradiation point, implying a growth process that is affected by the local temperature reached during the EBI. Imaging after the EBI process revealed morphological variations in PbTe, which can be attractive for use in thermoelectric materials. The results of this study provide the first insights into electron-beam-induced reactions using a multiphase mixture of precursors. Therefore, it is believed that this proposal can also be applied to obtain other binary semiconductor structures, even ternary ones. Full article

This article proposes recognizing innovation as the European Union’s “fifth freedom”, alongside the free movement of goods, services, capital, and people, with the aim of embedding it into renewable energy legislation. Focusing on renewable energy storage—a critical but overlooked component of decarbonization—it identifies structural barriers in EU cleantech innovation, including regulatory fragmentation, slow financing, and weak industrial coordination. To address these, this article introduces the Risk–Resilience–Reward (RRR) framework, a strategic tool for more anticipatory policymaking. It outlines how the proposed Clean Energy Delivery Agency and Clean Energy Deployment Fund could operationalize the RRR framework to accelerate storage deployment and strengthen EU competitiveness. Embedding purpose-led principles in energy policy, this article positions storage as the “unsung hero of decarbonization” and offers takeaways for advancing a just, sustainable EU economy. Full article

Semiconductor device fabrication is conducted through highly precise manufacturing processes. An essential component of the semiconductor package is the lead frame on which the silicon dies are assembled. Impurities such as oxides or organic matter on the surfaces have an impact on the process yield. Plasma cleaning is a vital process in semiconductor manufacturing, employed to enhance production yield through precise and efficient surface preparation essential for device fabrication. This paper explores the various facets of plasma cleaning, with a particular emphasis on its application in the cleaning of lead frames used in semiconductor packaging. To provide comprehensive context, this paper also reviews the critical role of plasma in advanced and emerging packaging technologies. This study investigates the fundamental physics governing plasma generation, the design of plasma systems, and the composition of the plasma medium. A central focus of this work is the comparative analysis of different plasma systems in terms of their effectiveness in removing organic contaminants and oxide residues from substrate surfaces. By utilizing reactive species generated within the plasma—such as oxygen radicals, hydrogen ions, and other chemically active constituents—these systems enable a non-contact, damage-free cleaning method that offers significant advantages over conventional wet chemical processes. Additionally, the role of non-reactive species, such as argon, in sputtering processes for surface preparation is examined. Sputtering is the ejection of individual atoms from a target surface due to momentum transfer from an energetic particle (usually an ion). Sputtering is therefore a physical process driven by momentum transfer. Energetic ions, such as argon (Ar⁺), are accelerated from the plasma to bombard a target surface. Upon impact, these ions transfer sufficient kinetic energy to atoms within the material’s lattice to overcome their surface binding energy, resulting in their physical ejection. This paper also provides a comparative assessment of various plasma sources, including direct current, dielectric barrier discharge, radio frequency, and microwave-based systems, evaluating their suitability and efficiency for lead frame cleaning applications. Furthermore, it addresses critical parameters affecting plasma cleaning performance, such as gas chemistry, power input, pressure regulation, and substrate handling techniques. The ultimate aim of this paper is to provide a concise yet comprehensive resource that equips technical personnel with the essential knowledge required to make informed decisions regarding plasma cleaning technologies and their implementation in semiconductor manufacturing. This paper provides various tables which provide the reader with comparative assessments of the various plasma sources and gases used. Scoring mechanisms are also introduced and utilized in this paper. The scores achieved by both the sources and the plasma gases are then summarized in this paper’s conclusions. Full article

Aiming at the complex internal working conditions of steel-reinforced concrete structures, this paper proposes an active detection method for the internal hollow defects of steel-reinforced concrete based on wave analysis by using the driving and sensing functions of piezoelectric ceramic materials. The feasibility was verified through the single-condition detection test, revealing the propagation and attenuation characteristics of the stress wave signal under various detection conditions, and it was applied to the damage identification of steel-reinforced concrete rectangular section columns. Combined with the wavelet packet energy theory, the data processing of the original detection signal is carried out based on composite weighting by energy distribution entropy. Finally, the analytic hierarchy process (AHP) was introduced to study the weight vectors of different damage metrics on the detection signal, and a linear regression model based on different damage metrics was proposed as the comprehensive defect evaluation index. The research results show that the detection of internal defects in steel-reinforced concrete structures based on piezoelectric technology is applicable to concrete of different strength grades. With the increase of the detection distance and the degree of damage, the energy of the stress wave signal decreases. For example, under defect-free conditions, the energy value of the stress wave signal with a detection distance of 400 mm decreases by 92.94% compared to that with a detection distance of 100 mm. Meanwhile, it can be known from the defect detection test results of steel-reinforced concrete columns that the wavelet packet energy value under the defect condition with three obstacles decreased by 85.42% compared with the barrier-free condition, and the defect evaluation index (DI) gradually increased from 0 to 0.859. The comprehensive application of piezoelectric technology and weight analysis methods has achieved qualitative and quantitative analysis of defects, providing reference value for the maintenance and repair of steel-reinforced concrete structures. Full article

This study aims to mitigate slope-collapse hazards that threaten life and property at the Lujiawan resettlement site in Wanbi Town, Dayao County, Yunnan Province, within the Guanyinyan hydropower reservoir. It integrates centimeter-level point-cloud data collected by a DJI Matrice 350 RTK equipped with a Zenmuse L2 airborne LiDAR (Light Detection And Ranging) sensor with detailed structural-joint survey data. First, qualitative structural interpretation is conducted with stereographic projection. Next, safety factors are quantified using the limit-equilibrium method, establishing a dual qualitative–quantitative diagnostic framework. This framework delineates six hazardous rock zones (WY1–WY6), dominated by toppling and free-fall failure modes, and evaluates their stability under combined rainfall infiltration, seismic loading, and ambient conditions. Subsequently, six-degree-of-freedom Monte Carlo simulations incorporating realistic three-dimensional terrain and block geometry are performed in RAMMS::ROCKFALL (Rapid Mass Movements Simulation—Rockfall). The resulting spatial patterns of rockfall velocity, kinetic energy, and rebound height elucidate their evolution coupled with slope height, surface morphology, and block shape. Results show peak velocities ranging from 20 to 42 m s⁻¹ and maximum kinetic energies between 0.16 and 1.4 MJ. Most rockfall trajectories terminate within 0–80 m of the cliff base. All six identified hazardous rock masses pose varying levels of threat to residential structures at the slope foot, highlighting substantial spatial variability in hazard distribution. Drawing on the preceding diagnostic results and dynamic simulations, we recommend a three-tier “zonal defense with in situ energy dissipation” scheme: (i) install 500–2000 kJ flexible barriers along the crest and upper slope to rapidly attenuate rockfall energy; (ii) place guiding or deflection structures at mid-slope to steer blocks and dissipate momentum; and (iii) deploy high-capacity flexible nets combined with a catchment basin at the slope foot to intercept residual blocks. This staged arrangement maximizes energy attenuation and overall risk reduction. This study shows that integrating high-resolution 3D point clouds with rigid-body contact dynamics overcomes the spatial discontinuities of conventional surveys. The approach substantially improves the accuracy and efficiency of hazardous rock stability assessments and rockfall trajectory predictions, offering a quantifiable, reproducible mitigation framework for long slopes, large rock volumes, and densely fractured cliff faces. Full article

Free energy landscapes are pivotal for understanding molecular interactions in solution, yet their reconstruction in complex systems remains computationally demanding. In this study, we integrated Gaussian process regression (GPR) with well-tempered metadynamics (WT-MTD) to efficiently map the free energy landscape of the Mg²⁺-Cl⁻ ion pairing in an aqueous solution, a system central to biological processes such as magnesium hydration and ligand exchange. We compared traditional umbrella sampling (WHAM) with WT-MTD-derived free energy profiles, identifying critical discrepancies attributed to insufficient sampling in barrier regions. WT-MTD captures two distinct minima corresponding to the contact ion pair (CIP: 0.23 nm) and solvent-separated ion pair (SSIP: 0.47 nm) configurations, consistent with previous computational and experimental studies. GPR, trained on free energy gradients from WT-MTD trajectories, reconstructs smooth landscapes with small datasets (5000 points) while reducing computational costs via grid sparsification. Our results demonstrate that GPR hyperparameters can be optimized based on the insights from WT-MTD simulations, enabling accurate reconstructions even in sparse data regimes. This approach bridges computational efficiency with molecular-level resolution, offering a robust framework for studying ion solvation dynamics and hydration effects in complex systems, where this work is the first application of GPR in ionic solvation environments. The methodology’s scalability to multidimensional landscapes further underscores its potential for advancing molecular simulations in biochemistry and material science. Full article

This study presents the first comprehensive theoretical investigation of the antioxidant mechanisms of trans-isoferulic acid against hydroperoxyl (HOO^•) radicals in aqueous solution, using the DFT/M062X/6-311+G(d,p)/PCM method. Thermodynamic and kinetic parameters, including reaction energy barriers and bimolecular rate constants, were determined for the three major pathways: hydrogen transfer (HT), radical adduct formation (RAF), and single electron transfer (SET). The results indicate that, at physiological pH, the RAF mechanism is both more exergonic and approximately eight-times faster than HT. At a higher pH, where the phenolate anion dominates, antioxidant activity is enhanced by an additional fast, diffusion-limited SET pathway. Isoferulic acid was also found to effectively chelate Fe²⁺ ions at pH 7.4 and above, forming stable complexes that could inhibit Fenton-type hydroxyl radical generation. Moreover, its strong UV absorption suggests a role in limiting photo-induced free radical formation. These findings not only clarify the antioxidant behavior of isoferulic acid but also provide novel theoretical insights applicable to related phenolic compounds. The compound’s multi-target antioxidant profile highlights its potential as a photoprotective agent in sunscreen formulations. Full article