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25 pages, 3047 KB  
Article
Development of an Indicator-Based Framework for a Sustainable Building Retrofit
by Kanghee Jo and Seongjo Wang
Buildings 2025, 15(17), 3191; https://doi.org/10.3390/buildings15173191 - 4 Sep 2025
Viewed by 152
Abstract
This study develops and operationalizes a multi-dimensional framework for sustainable building retrofit that aligns with national 2050 net-zero objectives. First, we conduct a scoping review of international standards (e.g., ISO), sustainability reporting guidelines (GRI G4), and peer-reviewed studies to define an indicator system [...] Read more.
This study develops and operationalizes a multi-dimensional framework for sustainable building retrofit that aligns with national 2050 net-zero objectives. First, we conduct a scoping review of international standards (e.g., ISO), sustainability reporting guidelines (GRI G4), and peer-reviewed studies to define an indicator system spanning three pillars—environmental (carbon neutrality, resource circulation, pollution management), social (habitability, durability/safety, regional impact), and economic (direct support, deregulation). Building on this structure, we propose a transparent 0–3 rubric at the sub-indicator level and introduce the Sustainable Building Retrofit Index (SRI) to enable cross-case comparability and over-time monitoring. We then apply the framework to seven countries (United States, Canada, United Kingdom, France, Germany, Japan, and South Korea), score their retrofit systems/policies, and synthesize results through radar plots and a composite SRI. The analysis shows broad emphasis on carbon neutrality and habitability but persistent gaps in resource circulation, pollution management, regional impacts, and deregulatory mechanisms. For South Korea, policies remain energy-centric, with relatively limited treatment of resource/pollution issues and place-based social outcomes; economic instruments predominantly favor direct financial support. To address these gaps, we propose (i) life-cycle assessment (LCA)–based reporting that covers greenhouse gas and six additional impact categories for retrofit projects; (ii) a support program requiring community and ecosystem-impact reporting with performance-linked incentives; and (iii) targeted deregulation to reduce uptake barriers. The paper’s novelty lies in translating diffuse sustainability principles into a replicable, quantitative index (SRI) that supports benchmarking, policy revision, and longitudinal tracking across jurisdictions. The framework offers actionable guidance for policymakers and a foundation for future extensions (e.g., additional countries, legal/municipal instruments, refined weights). Full article
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14 pages, 1329 KB  
Article
Biopolymer Paperboard Impregnation Based on Chitosan and Nanocellulose with Addition of Caffeine and Gallic Acid
by Joanna Młodziejewska, Magdalena Woźniak, Anna Sip, Renata Dobrucka and Izabela Ratajczak
Coatings 2025, 15(9), 1034; https://doi.org/10.3390/coatings15091034 - 3 Sep 2025
Viewed by 420
Abstract
In this study, the preparation and detailed characterization of a chitosan (CHT) impregnation system modified with cellulose nanofibrils (CNFs) and enriched with bioactive compounds—caffeine (CAF) and gallic acid (GA)—applied to the surface of unbleached paperboard were described. Their mechanical properties (tensile strength, elongation [...] Read more.
In this study, the preparation and detailed characterization of a chitosan (CHT) impregnation system modified with cellulose nanofibrils (CNFs) and enriched with bioactive compounds—caffeine (CAF) and gallic acid (GA)—applied to the surface of unbleached paperboard were described. Their mechanical properties (tensile strength, elongation at break, and bursting strength), structural features, and surface barrier parameters (water absorption) were evaluated. The antibacterial activity of the formulations comprising 1% chitosan (1% CHT), 1% chitosan with 1% caffeine (1% CHT/1% CAF), and 1% chitosan with 1% gallic acid (1% CHT/1% GA)—applied to enhance the functionality of the coated paperboard—was additionally assessed. The incorporation of cellulose nanofibrils into the coating matrix markedly improved the mechanical performance of the paperboard, particularly in terms of puncture resistance and elongation at break, while all modified coatings retained high burst strength. Impregnations containing gallic acid or caffeine showed similar mechanical characteristics but improved flexibility without compromising structural integrity. Chitosan solutions containing gallic acid and solutions containing caffeine exhibited activity against the tested Gram-positive (S. aureus, L. monocytogenes) and Gram-negative (E. coli, P. aeruginosa) bacterial strains. Antibacterial analysis showed moderate activity against Gram-positive strains and strong inhibition of Gram-negative bacteria, with the 1% CHT/1% GA impregnation giving the largest zone of growth inhibition around the sample—19 mm in the agar diffusion test—indicating the strongest suppression of E. coli. It was found that incorporation of nanocellulose into the chitosan matrix significantly reduces water uptake by treated paperboard surface, which is critical in the context of food packaging. The best result—Cobb60 value of 32.85 g/m2—was achieved for the 1% CHT/1% CNF formulation, corresponding to an 87% reduction in water absorption compared to the uncoated control. The results obtained in this study indicate a promising potential for the use of these impregnation systems in sustainable packaging applications. Full article
(This article belongs to the Special Issue Advanced Coatings and Films for Food Packing and Storage, 2nd Edition)
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22 pages, 6047 KB  
Article
A Modified Triaxial Electrospinning for a High Drug Encapsulation Efficiency of Curcumin in Ethylcellulose
by Xingjian Yang, Qiling Wang, Zhirun Zhu, Yi Lu, Hui Liu, Deng-Guang Yu and Sim-Wan Annie Bligh
Pharmaceutics 2025, 17(9), 1152; https://doi.org/10.3390/pharmaceutics17091152 - 2 Sep 2025
Viewed by 419
Abstract
Background: Although electrohydrodynamic atomization (EHDA) consistently provides drug-encapsulation efficiencies (DEE) far above those of conventional bottom-up nanotechnologies, the question of how to systematically push that efficiency even higher remains largely unexplored. Methods: This study introduces a modified triaxial electrospinning protocol tailored to the [...] Read more.
Background: Although electrohydrodynamic atomization (EHDA) consistently provides drug-encapsulation efficiencies (DEE) far above those of conventional bottom-up nanotechnologies, the question of how to systematically push that efficiency even higher remains largely unexplored. Methods: This study introduces a modified triaxial electrospinning protocol tailored to the application and benchmarks it against two conventional techniques: single-fluid blending and coaxial electrospinning. Ethylcellulose (EC) served as the polymeric matrix, while curcumin (Cur) was chosen as the model drug. In the triaxial setup, an electrospinnable, drug-free EC solution was introduced as an intermediate sheath to act as a molecular barrier, preventing Cur diffusion from the core fluid. Ethanol alone was used as the outermost fluid to guarantee a stable and continuous jet. Results: This strategy provided a DEE value of 98.74 ± 6.45%, significantly higher than the 93.74 ± 5.39% achieved by coaxial electrospinning and the 88.63 ± 7.36% obtained with simple blending. Sustained-release testing revealed the same rank order: triaxial fibers released Cur the most slowly and exhibited the smallest initial burst release effect, followed by coaxial and then blended fibers. Mechanistic models for both fiber production and drug release are proposed to clarify how the tri-layer core–shell structure translates into superior performance. Conclusions: The modified triaxial electrospinning was able to open a new practical route to produce core-sheath nanofibers. These nanofibers could provide a higher DEE and a better sustained drug release profile than those from the coaxial and blending processes. Full article
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11 pages, 1665 KB  
Article
Substitution of Fossil Layers with Biobased Ones in Sustainable Cellulosic Packaging for Dairy Products
by Maria-Beatrice Coltelli, Simone Giangrandi, Vincenzo Tricoli, Luca Panariello and Andrea Lazzeri
Appl. Sci. 2025, 15(17), 9615; https://doi.org/10.3390/app15179615 - 31 Aug 2025
Viewed by 373
Abstract
Home-compostable, biobased films were developed by blending poly(lactic acid) (PLA) with poly(butylene succinate-co-adipate) (PBSA). Among the formulations, the PLA/PBSA 60/40 blend demonstrated strong potential for industrial film production due to its enhanced flexibility and tear resistance. Thanks to their thermoplastic nature, [...] Read more.
Home-compostable, biobased films were developed by blending poly(lactic acid) (PLA) with poly(butylene succinate-co-adipate) (PBSA). Among the formulations, the PLA/PBSA 60/40 blend demonstrated strong potential for industrial film production due to its enhanced flexibility and tear resistance. Thanks to their thermoplastic nature, these films can be applied to various substrates—such as paper or paperboard—and are easily recyclable within industrial processing environments. In this study, nanostructured clay and talc were incorporated into PLA/PBSA 60/40-based films to produce composites, which were evaluated for their effectiveness in limiting the diffusion of moisture from high-humidity soft cheeses. The materials’ melt fluidity and tensile properties were also characterized, and the composite morphology was examined using electron microscopy. The results revealed that the filler type significantly affected both the morphological structure and barrier performance, highlighting the critical role of material composition in the development of effective and environmentally sustainable packaging solutions. The biobased PLA/PBSA (60/40) films, particularly those filled with talc, exhibited high processability, flexibility, and effectiveness as a moisture barrier for dairy packaging. Although not yet feasible as a direct LDPE substitute without increasing their thickness, their low mass loss points to their strong potential for sustainable applications—especially when paired with paperboard in rigid packaging. Full article
(This article belongs to the Special Issue Innovation in Dairy Products)
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24 pages, 1339 KB  
Article
Social Perception of Environmental and Functional Aspects of Electric Vehicles
by Mateusz Zawadzki, Aneta Ocieczek and Adam Kaizer
Energies 2025, 18(17), 4583; https://doi.org/10.3390/en18174583 - 29 Aug 2025
Viewed by 297
Abstract
Climate change caused by CO2 emissions, the depletion of oil resources, and their unequivocal association with road transport constitute the primary factors behind the development of the electromobility sector. Simultaneously, existing infrastructure limitations and specific aspects of the social perception of electric [...] Read more.
Climate change caused by CO2 emissions, the depletion of oil resources, and their unequivocal association with road transport constitute the primary factors behind the development of the electromobility sector. Simultaneously, existing infrastructure limitations and specific aspects of the social perception of electric vehicles may pose significant barriers to this sector’s growth in Poland, one of the fastest-growing economies in Europe. Therefore, this study aims to identify the level of diffusion of expert opinions regarding battery electric vehicles (BEVs) among vehicle users, in the context of user convenience (functionality) and their environmental impact, and to analyse the variability and determinants of these opinions. The obtained results are intended to serve as a basis for initiating actions to identify the limitations in the development of this automotive sector in Poland. Our study results indicate that the level of diffusion of expert opinions regarding BEVs among respondents is high. In contrast, opinions about these vehicles’ usability are more consistently internalised than those concerning their environmental impact. Moreover, this study demonstrates that limited financial resources and low levels of education among potential car buyers constitute barriers to developing this segment of the automotive market in Poland. Full article
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16 pages, 30066 KB  
Article
High Corrosion Resistance of Ti3C2Tx/Al6061 Composites Achieved via Equal Channel Angular Pressing
by Jianchao Chen, Wenjie Hu, Qihong Hu, Zhibin Liu and Hong Yan
Metals 2025, 15(9), 954; https://doi.org/10.3390/met15090954 - 28 Aug 2025
Viewed by 430
Abstract
This study systematically investigates the synergistic corrosion resistance enhancement mechanisms in aluminum matrix composites (AMCs) through the combined implementation of equal channel angular pressing (ECAP) and Ti3C2Tx MXene reinforcement. The results demonstrate that ECAP treatment significantly refines the [...] Read more.
This study systematically investigates the synergistic corrosion resistance enhancement mechanisms in aluminum matrix composites (AMCs) through the combined implementation of equal channel angular pressing (ECAP) and Ti3C2Tx MXene reinforcement. The results demonstrate that ECAP treatment significantly refines the microstructure, reducing grain sizes to an average of 8.7 µm after three passes, while improving mechanical properties such as hardness by 40.6–45.1%. Additionally, the incorporation of Ti3C2Tx enhances corrosion resistance by establishing a physical barrier that impedes the diffusion of corrosive mediators and prevents localized corrosion. Electrochemical tests reveal that the composite subjected to three ECAP passes exhibits the lowest corrosion current density (Icorr) and a remarkable 3.4-fold increase in charge transfer resistance (Rct) compared to untreated material. These findings highlight the potential of synergistically integrating ECAP and Ti3C2Tx to develop high-performance AMCs with enhanced mechanical strength and corrosion resistance, offering significant implications for applications in marine equipment, aerospace, and new energy vehicles. Full article
(This article belongs to the Special Issue Design and Development of Metal Matrix Composites (2nd Edition))
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21 pages, 11477 KB  
Article
Effect of Ultrasonic Treatment on Chemical Stripping Behavior of Aluminum Coating on K6509 Co-Based Superalloy
by Yuanyuan Jin, Cheng Xie, Ke Sun, Zehuan Li, Xin Wang, Xin Ma, Hui Wang, Rongrong Shang, Xuxian Zhou, Yidi Li and Yunping Li
Materials 2025, 18(17), 3979; https://doi.org/10.3390/ma18173979 - 25 Aug 2025
Viewed by 547
Abstract
In this study, 10% nitric acid was employed to remove the aluminum coating on the cobalt-based superalloy K6509, with a focus on elucidating the corrosion mechanism and evaluating the effect of ultrasonic on the removal process. The results shows that ultrasonic treatment (40 [...] Read more.
In this study, 10% nitric acid was employed to remove the aluminum coating on the cobalt-based superalloy K6509, with a focus on elucidating the corrosion mechanism and evaluating the effect of ultrasonic on the removal process. The results shows that ultrasonic treatment (40 kHz) significantly improves coating removal efficiency, increasing the maximum corrosion rate by 46.49% from 2.5413 × 10−7 g·s−1·mm−2 to 4.7488 × 10−7 g·s−1·mm−2 and reducing removal time from 10 min to 6 min. This enhancement is attributed to cavitation effect of ultrasonic bubbles and the shockwave-accelerated ion diffusion, which together facilitate more efficient coating degradation and results in a smoother surface. In terms of corrosion behavior, the difference in phase composition between the outer layer and the interdiffusion zone (IDZ) plays a decisive role. The outer layer is primarily composed of β-(Co,Ni)Al phase, which is thermodynamically less stable in acidic environments and thus readily dissolves in 10% HNO3. In contrast, the IDZ mainly consists of Cr23C6, which exhibit high chemical stability and a strong tendency to passivate. These characteristics render the IDZ highly resistant to nitric acid attack, thereby forming a protective barrier that limits acid penetration and helps maintain the integrity of the substrate. Full article
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22 pages, 6995 KB  
Article
NADES-Mediated Deposition of Potential Biomimetic Drug-Loaded Polypyrrole on Biomedical Ti20Zr5Ta2Ag
by Radu Nartita, Florentina Golgovici and Ioana Demetrescu
Biomimetics 2025, 10(9), 568; https://doi.org/10.3390/biomimetics10090568 - 25 Aug 2025
Viewed by 639
Abstract
A natural deep eutectic solvent (NADES)-based electropolymerization strategy was developed to deposit polypyrrole (PPy) and Naproxen-doped PPy films onto a biomedical Ti–20Zr–5Ta–2Ag high-entropy alloy. Using cyclic voltammetry, chronoamperometry, and chronopotentiometry, coatings were grown potentiostatically (1.2–1.6 V) or galvanostatically (0.5–1 mA) to fixed charge [...] Read more.
A natural deep eutectic solvent (NADES)-based electropolymerization strategy was developed to deposit polypyrrole (PPy) and Naproxen-doped PPy films onto a biomedical Ti–20Zr–5Ta–2Ag high-entropy alloy. Using cyclic voltammetry, chronoamperometry, and chronopotentiometry, coatings were grown potentiostatically (1.2–1.6 V) or galvanostatically (0.5–1 mA) to fixed charge values (1.6–2.2 C). Surface morphology and composition were assessed by optical microscopy, SEM and FTIR, while wettability was quantified via static contact-angle measurements in simulated body fluid (SBF). Electrochemical performance in SBF was evaluated through open-circuit potential monitoring, potentiodynamic polarization, and electrochemical impedance spectroscopy. Drug-release kinetics were determined by UV–Vis spectrophotometry and analyzed using mathematical modelling. Compared to uncoated alloy, PPy and PPy–Naproxen coatings increased hydrophilicity (contact angles reduced from ~31° to <10°), and reduced corrosion current densities from 754 µA/cm2 to below 5.5 µA/cm2, with polarization resistances rising from 0.06 to up to 37.8 kΩ·cm2. Naproxen incorporation further enhanced barrier integrity (Rcoat up to 1.4 × 1011 Ω·cm2) and enabled sustained drug release (>90% over 8 days), with diffusion exponents indicating Fickian (n ≈ 0.51) and anomalous (n ≈ 0.67) transport for potentiostatic and galvanostatic coatings, respectively. These multifunctional PPy–Naproxen films combine robust corrosion protection with controlled therapeutic delivery, supporting their potential biomimetic role as smart coatings for next-generation implantable devices. Full article
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40 pages, 7084 KB  
Article
Cascading Failure Modeling and Resilience Analysis of Coupled Centralized Supply Chain Networks Under Hybrid Loads
by Ziqiang Zeng, Ning Wang, Dongyu Xu and Rui Chen
Systems 2025, 13(9), 729; https://doi.org/10.3390/systems13090729 - 22 Aug 2025
Viewed by 459
Abstract
As manufacturing and logistics-oriented supply chains continue to expand in scale and complexity, and the coupling between their physical execution layers and information–decision layers deepens, the resulting high interdependence within the system significantly increases overall fragility. Driven by key technological barriers, economies of [...] Read more.
As manufacturing and logistics-oriented supply chains continue to expand in scale and complexity, and the coupling between their physical execution layers and information–decision layers deepens, the resulting high interdependence within the system significantly increases overall fragility. Driven by key technological barriers, economies of scale, and the trend toward resource centralization, supply chains have increasingly evolved into centralized structures, with critical functions such as decision-making highly concentrated in a few focal firms. While this configuration may enhance coordination under normal conditions, it also significantly increases dependency on focal nodes. Once a focal node is disrupted, the intense task, information, and risk loads it carries cannot be effectively dispersed across the network, thereby amplifying load spillovers, coordination imbalances, and information delays, and ultimately triggering large-scale cascading failures. To capture this phenomenon, this study develops a coupled network model comprising a Physical Network and an Information and Decision Risk Network. The Physical Network incorporates a tri-load coordination mechanism that distinguishes among theoretical operational load (capacity), actual production load (production output), and actual delivery load (order fulfillment), using a load sensitivity coefficient to describe the asymmetric propagation among them. The Information and Decision Risk Network is further divided into a communication subnetwork, which represents transmission efficiency and delay, and a decision risk subnetwork, which reflects the diffusion of uncertainty and risk contagion caused by information delays. A discrete-event simulation approach is employed to evaluate system resilience under various failure modes and parametric conditions. The results reveal the following: (1) under a centralized structure, poorly allocated redundancy can worsen local imbalances and amplify disruptions; (2) the failure of a focal firm is more likely to cause a full network collapse; and (3) node failures in the Communication System Network have a greater destabilizing effect than those in the Physical Network. Full article
(This article belongs to the Section Complex Systems and Cybernetics)
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28 pages, 2349 KB  
Article
Effective and Stable Senomorphic Apigenin Delivery System Obtained by Supercritical Carbon Dioxide Processing
by Anna Stasiłowicz-Krzemień, Natalia Rosiak, Giuseppe Francesco Racaniello, Nunzio Denora and Judyta Cielecka-Piontek
Int. J. Mol. Sci. 2025, 26(17), 8126; https://doi.org/10.3390/ijms26178126 - 22 Aug 2025
Viewed by 315
Abstract
Apigenin (AP) is a natural flavonoid with senomorphic potential and neuroprotective action; however, poor aqueous solubility (<1 μg/mL) limits its bioavailability and therapeutic use. Therefore, the aim of this study was to obtain an amorphous dispersion of AP and evaluate its biological properties. [...] Read more.
Apigenin (AP) is a natural flavonoid with senomorphic potential and neuroprotective action; however, poor aqueous solubility (<1 μg/mL) limits its bioavailability and therapeutic use. Therefore, the aim of this study was to obtain an amorphous dispersion of AP and evaluate its biological properties. Screening of AP solubilization capabilities under supercritical carbon dioxide processing conditions showed that the system with Soluplus (SOL) achieved the greatest improvement in AP dissolution (6455.4 ± 27.2 μg/mL). Using optimized process parameters (50 °C, 6500 PSI), the AP solubility increased to 8050.2 ± 35.1 μg/mL. X-ray powder diffraction (XRPD) confirmed amorphization, aligning with improved dissolution of AP in both acidic and neutral pH media. As a result, using the PAMPA model, an improvement in AP penetration through membranes simulating gastrointestinal and blood–brain barriers was demonstrated. The significant stability of the obtained amorphous AP dispersion (12 months at room conditions) was associated with stabilizing AP–solubilizer intermolecular interactions, mainly expressed as the shifts in the bands of AP in the range of 1018–1269 cm−1 observed in ATR-FT-IR spectra. Chromatographic analysis confirmed the lack of AP decomposition immediately after the preparation of the amorphous dispersion, as well as after 12 months. As expected, the improvement of AP solubility is correlated with better biological activity assessed in selected in vitro tests such as antioxidant properties (2,2-diphenyl-1-picrylhydrazyl (DPPH), 2,2′-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid) (ABTS), and cupric ion reducing antioxidant capacity (CUPRAC) assays) and anticholinesterase inhibition capabilities (AChE and BChE assays). The effect of the studies on improving AP solubility under supercritical carbon dioxide processing conditions is obtaining a stable amorphous AP dispersion (up to 12 months). Regardless of the pH of the media, an improvement in AP dissolution and penetration, conditioned by the passive diffusion process, through biological membranes was noted. Moreover, a more efficient antioxidant and neuroprotective effect of AP in the developed amorphous dispersion can also be suggested. Full article
(This article belongs to the Section Bioactives and Nutraceuticals)
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16 pages, 3543 KB  
Article
Multifunctional PDMS Composite Coating for Advanced Anti-Icing with Concurrent Mechanical Durability and Corrosion Protection
by Zaixiang Zheng, Shutong Wu, Jiawei Luo, Shengnan Yang, Junnan Cui, Zhimin Cao and Pan Cao
Coatings 2025, 15(8), 979; https://doi.org/10.3390/coatings15080979 - 21 Aug 2025
Viewed by 443
Abstract
Ice accretion on critical transportation infrastructure presents serious operational risks and economic challenges, highlighting the need for sustainable anti-icing solutions. This study develops a strong PDMS-based composite coating on aluminum by incorporating carbon nanotubes (CNTs) and carbon powder, effectively merging passive superhydrophobicity with [...] Read more.
Ice accretion on critical transportation infrastructure presents serious operational risks and economic challenges, highlighting the need for sustainable anti-icing solutions. This study develops a strong PDMS-based composite coating on aluminum by incorporating carbon nanotubes (CNTs) and carbon powder, effectively merging passive superhydrophobicity with photothermal capabilities. We systematically assess how different ratios of CNTs to carbon powder (3:1, 1:1, 1:3) influence surface morphology, wettability, anti-icing performance, mechanical durability, and corrosion resistance. The morphological analysis shows the formation of hierarchical micro/nano-structures, with the optimal 1:3 ratio (designated as P13) resulting in dense, porous agglomerates of intertwined CNTs and carbon powder. P13 demonstrates high-performing superhydrophobicity, with a contact angle of 139.7° and a sliding angle of 9.4°, alongside a significantly extended freezing delay of 180 s at −20 °C. This performance is attributed to reduced water–surface interaction and inhibited ice nucleation. Mechanical abrasion tests indicate remarkable durability, as P13 retains a contact angle of 132.5° and consistent anti-icing properties after enduring 100 abrasion cycles. Electrochemical analysis reveals exceptional corrosion resistance, particularly for P13, which achieves a notable 99.66% corrosion inhibition efficiency by creating a highly tortuous diffusion barrier that protects against corrosive agents. This multifunctional coating effectively utilizes the photothermal properties of CNTs, the affordability of carbon powder, the low surface energy of PDMS, and the thermal conductivity of aluminum, presenting a robust and high-performance solution for anti-icing applications in challenging environments. Full article
(This article belongs to the Special Issue Development and Application of Anti/De-Icing Surfaces and Coatings)
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19 pages, 2646 KB  
Article
Fundamentals of Metal Contact to p-Type GaN—A New Multilayer Energy-Saving Design
by Konrad Sakowski, Cyprian Sobczak, Pawel Strak and Stanislaw Krukowski
Electronics 2025, 14(16), 3309; https://doi.org/10.3390/electronics14163309 - 20 Aug 2025
Viewed by 456
Abstract
The electrical properties of contacts to p-type nitride semiconductor devices, based on gallium nitride, were simulated by ab initio and drift-diffusion calculations. The electrical properties of the contact are shown to be dominated by the electron-transfer process from the metal to GaN, which [...] Read more.
The electrical properties of contacts to p-type nitride semiconductor devices, based on gallium nitride, were simulated by ab initio and drift-diffusion calculations. The electrical properties of the contact are shown to be dominated by the electron-transfer process from the metal to GaN, which is related to the Fermi-level difference, as determined by both ab initio and model calculations. The results indicate a high potential barrier for holes, leading to the non-Ohmic character of the contact. The electrical nature of the Ni–Au contact formed by annealing in an oxygen atmosphere was elucidated. The influence of doping on the potential profile of p-type GaN was calculated using the drift-diffusion model. The energy-barrier height and width for hole transport were determined. Based on these results, a new type of contact is proposed. The contact is created by employing multiple-layer implantation of deep acceptors. The implementation of such a design promises to attain superior characteristics (resistance) compared with other contacts used in bipolar nitride semiconductor devices. The development of such contacts will remove one of the main obstacles in the development of highly efficient nitride optoelectronic devices, both LEDs and LDs: energy loss and excessive heat production close to the multiple-quantum-well system. Full article
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22 pages, 7533 KB  
Article
Theoretical Investigation of Ca2+ Intercalation in WS2 as a Negative Electrode Material for Calcium-Ion Batteries: Supported by Experimental Evaluation
by Seunga Yang, SangYup Lee, Paul Maldonado Nogales, Yangsoo Kim and Soon-Ki Jeong
Int. J. Mol. Sci. 2025, 26(16), 8005; https://doi.org/10.3390/ijms26168005 - 19 Aug 2025
Viewed by 951
Abstract
Tungsten disulfide (WS2), a two-dimensional layered material with favorable electronic properties, has been explored as a promising negative electrode material for calcium-ion batteries (CIBs). Despite its use in monovalent systems, its performance in divalent Ca2+ intercalation remains poorly understood. Herein, [...] Read more.
Tungsten disulfide (WS2), a two-dimensional layered material with favorable electronic properties, has been explored as a promising negative electrode material for calcium-ion batteries (CIBs). Despite its use in monovalent systems, its performance in divalent Ca2+ intercalation remains poorly understood. Herein, a combined theoretical and experimental framework is used to elucidate the electronic mechanisms underlying Ca2+ intercalation. Theoretical insights were obtained through density functional theory calculations, incorporating periodic simulations using the Vienna Ab initio Simulation Package, and localized orbital-level analysis using the discrete variational Xα method. These approaches reveal that Ca2+ insertion induces significant interlayer expansion, lowers diffusion barriers, and narrows the bandgap compared to Li+. Orbital analysis revealed strengthened W–S bonding and diminished antibonding interactions, which may contribute to the improved structural resilience. Electrochemical tests validated these predictions; the CaWS2 electrode delivered an initial discharge capacity of 208 mAh·g−1 at 0.1C, with 61% retention after 50 cycles at 1C. The voltage profile exhibits a distinct plateau near 0.7 V, consistent with a two-phase-like intercalation mechanism, contrasting with the gradual slope observed for Li+. These findings suggest that Ca2+ intercalation facilitates both rapid ion transport and enhanced structural robustness. This study offers mechanistic insights into multivalent-ion storage and supports the design of high-performance CIB electrodes. Full article
(This article belongs to the Special Issue Molecular Advances in Electrochemical Materials)
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36 pages, 6171 KB  
Review
Atomistic Modeling of Microstructural Defect Evolution in Alloys Under Irradiation: A Comprehensive Review
by Yue Fan
Appl. Sci. 2025, 15(16), 9110; https://doi.org/10.3390/app15169110 - 19 Aug 2025
Viewed by 489
Abstract
Developing structural materials capable of maintaining integrity under extreme irradiation conditions is a cornerstone challenge for advancing sustainable nuclear energy technologies. The complexity and severity of radiation-induced microstructural changes—spanning multiple length and timescales—pose significant hurdles for purely experimental approaches. This review critically evaluates [...] Read more.
Developing structural materials capable of maintaining integrity under extreme irradiation conditions is a cornerstone challenge for advancing sustainable nuclear energy technologies. The complexity and severity of radiation-induced microstructural changes—spanning multiple length and timescales—pose significant hurdles for purely experimental approaches. This review critically evaluates recent advancements in atomistic modeling, emphasizing its transformative potential to decipher fundamental mechanisms driving microstructural evolution in irradiated alloys. Atomistic simulations, such as molecular dynamics (MD), have successfully unveiled initial defect formation processes at picosecond scales. However, the inherent temporal limitations of conventional MD necessitate advanced methodologies capable of exploring slower, thermally activated defect kinetics. We specifically traced the development of powerful potential energy landscape (PEL) exploration algorithms, which enable the simulation of high-barrier, rare events of defect evolution processes that govern long-term material degradation. The review systematically examines point defect behaviors in various crystal structures—BCC, FCC, and HCP metals—and elucidates their characteristic defect dynamics, respectively. Additionally, it highlights the pronounced effects of chemical complexity in concentrated solid-solution alloys and high-entropy alloys, notably their sluggish diffusion and enhanced defect recombination, underpinning their superior radiation tolerance. Further, the interaction of extended defects with mechanical stresses and their mechanistic implications for material properties are discussed, highlighting the critical interplay between thermal activation and strain rate in defect evolution. Special attention is dedicated to the diverse mechanisms of dislocation–obstacle interactions, as well as the behaviors of metastable grain boundaries under far-from-equilibrium environments. The integration of data-driven methods and machine learning with atomistic modeling is also explored, showcasing their roles in developing quantum-accurate potentials, automating defect analysis, and enabling efficient surrogate models for predictive design. This comprehensive review also outlines future research directions and fundamental questions, paving the way toward autonomous materials’ discovery in extreme environments. Full article
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15 pages, 3913 KB  
Article
Diffusion of Alkaline Metals in Two-Dimensional β1-ScSi2N4 and β2-ScSi2N4 Materials: A First-Principles Investigation
by Ying Liu, Han Fu, Wanting Han, Rui Ma, Lihua Yang and Xin Qu
Nanomaterials 2025, 15(16), 1268; https://doi.org/10.3390/nano15161268 - 16 Aug 2025
Viewed by 479
Abstract
The MA2Z4 family represents a class of two-dimensional materials renowned for their outstanding mechanical properties and excellent environmental stability. By means of elemental substitution, we designed two novel phases of ScSi2N4, namely β1 and β [...] Read more.
The MA2Z4 family represents a class of two-dimensional materials renowned for their outstanding mechanical properties and excellent environmental stability. By means of elemental substitution, we designed two novel phases of ScSi2N4, namely β1 and β2. Their dynamical, thermal, and mechanical stabilities were thoroughly verified through phonon dispersion analysis, ab initio molecular dynamics (AIMD) simulations, and calculations of mechanical parameters such as Young’s modulus and Poisson’s ratio. Electronic structure analysis using both PBE and HSE06 methods further revealed that both the β1 and β2 phases exhibit metallic behavior, highlighting their potential for battery-related applications. Based on these outstanding properties, the climbing image nudged elastic band (CI-NEB) method was employed to investigate the diffusion behavior of Li, Na, and K ions on the material surfaces. Both structures demonstrate extremely low diffusion energy barriers (Li: 0.38 eV, Na: 0.22 eV, K: 0.12 eV), indicating rapid ion migration—especially for K—and excellent rate performance. The lowest barrier for K ions (0.12 eV) suggests the fastest diffusion kinetics, making it particularly suitable for high-power potassium-ion batteries. The significantly lower barrier for Na ions (0.22 eV) compared with Li (0.38 eV) implies that both β1 and β2 phases may be more favorable for fast-charging/discharging sodium-ion battery applications. First-principles calculations were applied to determine the open-circuit voltage (OCV) of the battery materials. The β2 phase exhibits a higher OCV in Li/Na systems, while the β1 phase shows more prominent voltage for K. The results demonstrate that both phases possess high theoretical capacities and suitable OCVs. Full article
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