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33 pages, 9286 KB  
Review
Advanced Design Strategies for Stable Sodium Metal Anodes: A Review
by Jiaoli Gu, Hao Zhu, Zihao Bian, Dan Nie, Jiaojiao Li, Anlin Zhang, Xianming Xia, Hang Zhang, Bin Deng and Ruijin Yu
Molecules 2026, 31(18), 3158; https://doi.org/10.3390/molecules31183158 - 8 Sep 2026
Abstract
Sodium metal anodes (SMAs) are regarded as the most promising anode materials for next-generation high-energy-density sodium metal batteries, owing to their ultrahigh theoretical specific capacity (1166 mAh g−1) and low electrochemical potential (−2.71 V vs. SHEs). However, their practical application is [...] Read more.
Sodium metal anodes (SMAs) are regarded as the most promising anode materials for next-generation high-energy-density sodium metal batteries, owing to their ultrahigh theoretical specific capacity (1166 mAh g−1) and low electrochemical potential (−2.71 V vs. SHEs). However, their practical application is severely hindered by a series of interrelated challenges, including unstable solid electrolyte interphase (SEI) films, severe volume fluctuations arising from their hostless nature, uncontrollable dendrite growth, and the consequent low Coulombic efficiency and short cycle life. This review systematically summarizes recent progress in stabilizing SMAs through three major categories of strategies: current collector engineering, which involves the design of planar, three-dimensional, and gradient architectures to regulate the local current density and Na+ flux, thereby guiding uniform nucleation and enabling “bottom-up” dendrite-free deposition; electrolyte engineering, which focuses on optimizing solvents, salts, and functional additives to tailor the solvation structure, construct robust inorganic-rich SEI layers, and utilize electrostatic shielding effects to suppress dendrite formation; and artificial SEI engineering, which aims to pre-construct inorganic or inorganic–organic hybrid protective layers that establish a physicochemical barrier between the electrode and electrolyte, combining high ionic conductivity, superior mechanical strength, and sufficient flexibility. Finally, we provide a critical perspective on the remaining challenges and outline future research directions, emphasizing the importance of in situ/operando characterization, synergistic multi-strategy integration, breakthroughs in high areal capacity and high-rate performance, and artificial intelligence-driven material discovery for the practical implementation of SMAs. Full article
(This article belongs to the Special Issue Nano and Micro Materials in Green Chemistry)
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47 pages, 5651 KB  
Review
Towards Sustainable Recovery of Phenolics, Proteins, and Arabinoxylans from Brewer’s Spent Grain Through Deep Eutectic Solvents: Extraction Strategies, Structure–Function Relationships, and Food Biorefinery Perspective
by Mohammad Afzal Hossain, Benjamin T. Lobel, Andrew J. Currie, Costas Stathopoulos and Suwimol Chockchaisawasdee
Foods 2026, 15(18), 3173; https://doi.org/10.3390/foods15183173 - 8 Sep 2026
Abstract
Brewer’s spent grain (BSG) is the primary by-product of the brewing industry and a low-cost lignocellulosic resource rich in phenolics, proteins, and arabinoxylans (AXs). Conventional recovery methods using acids, alkalis, and organic solvents often involve energy-intensive processes, generate hazardous waste, and limit food-grade [...] Read more.
Brewer’s spent grain (BSG) is the primary by-product of the brewing industry and a low-cost lignocellulosic resource rich in phenolics, proteins, and arabinoxylans (AXs). Conventional recovery methods using acids, alkalis, and organic solvents often involve energy-intensive processes, generate hazardous waste, and limit food-grade applications. This review critically examines the evolution of extraction methodologies for BSG bioactives, highlighting the potential of deep eutectic solvents (DES) as sustainable alternatives. Key factors such as solvent chemistry (polarity, pH, and water content) influence bioactives’ recovery and selectivity. Process intensification techniques such as ultrasound, microwave, and pressurised liquid extraction enhance efficiency by reducing extraction time and temperature. The review assesses how various processes modify the structure–function properties of BSG bioactives, including antioxidant activity, protein functionality, and rheological behaviour. A significant finding is that DES research has primarily focused on single compounds, while integrated DES biorefineries for comprehensive valorisation remain underexplored. Future research should therefore prioritise integrated process design that balances recovery, structural preservation, functionality, and sustainability to support scalable, near-zero-waste BSG valorisation for food and nutraceutical applications. Full article
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8 pages, 747 KB  
Case Report
Clinical Effect of the Warburg Effect in Stage IV Hepatocellular Carcinoma
by Omar A. Oudit, Temitayo Adebowale, Matthew Levy, Javed Jagroo, Sharanya R. Nemakallu and Derrick Cheung
Gastroenterol. Insights 2026, 17(3), 51; https://doi.org/10.3390/gastroent17030051 - 8 Sep 2026
Abstract
Background: The Warburg effect is a metabolic phenomenon observed in cancer cells that is characterized by aerobic glycolysis instead of mitochondrial oxidative phosphorylation as the primary mechanism of cellular energy generation. The exact benefit of such a metabolic switch is poorly understood, as [...] Read more.
Background: The Warburg effect is a metabolic phenomenon observed in cancer cells that is characterized by aerobic glycolysis instead of mitochondrial oxidative phosphorylation as the primary mechanism of cellular energy generation. The exact benefit of such a metabolic switch is poorly understood, as aerobic glycolysis is thermodynamically more inefficient than mitochondrial oxidative phosphorylation. Case Presentation: Here, we present a case of a middle-aged individual with advanced stage 4 hepatocellular carcinoma with chronically low glucose levels measured in the 20 s to 40 s and completely asymptomatic. Upon examination, findings of sympathetic hyperactivity in the setting of hypoglycemia were absent, and mentation was completely intact. This occurred in the absence of any states or medications known to induce hypoglycemia; concurrently, the patient demonstrated hyperphagia, suggesting increased metabolic demand in the setting of an immense, overwhelming tumor burden. During these hypoglycemic intervals, the patient’s coagulation profile, including PT and international normalized ratio, remained within normal limits, suggesting sufficient residual hepatic parenchyma and glucogenic capacity. The patient’s glucose remained extremely low, refractory to correction with multiple dextrose, D5, and D10 administrations. This suggests chronic systemic habituation to malignant cell consumption of serum glucose leading to adaptations to this hypoglycemia in highly metabolically active organs, such as the brain, heart, liver, and kidneys. Discussion and Conclusions: This report highlights the clinical utility of recognizing this metabolic state in the setting of advanced-stage malignancy with significant tumor burden and how it affects hospital glucose management. Its early recognition will lead to improvements in meeting the patient’s metabolic demands while avoiding paradoxical exacerbation of lactic acidosis when providing guideline-directed oncological treatment. This metabolic state holds the potential to function as a surrogate marker, in conjunction with serum markers and imaging studies, for clinical identification of otherwise clinically silent advanced stage malignancies and for treatment escalation. Full article
(This article belongs to the Section Liver)
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19 pages, 10138 KB  
Article
Computational Interpretation of Functional Divergence of VOC Family Catechol Dioxygenases in Bacillus thuringiensis HHY919: Insights from Homology Modeling and Molecular Docking
by Liwei Yang, Hongyan Hou, Wenjie Zhang, Weibing Zhang, Wei Zhang, Yulong Zhao, Feier Ren, Shuaijiang Guo and Zhonghao Wang
Catalysts 2026, 16(9), 811; https://doi.org/10.3390/catal16090811 - 8 Sep 2026
Abstract
Catechol 2,3-dioxygenase (C23O) is the rate-limiting enzyme in the meta-cleavage pathway of aromatic compound degradation, yet its functional annotation within the structurally conserved VOC superfamily remains challenging due to high sequence homology. Here, we isolated a catechol-degrading strain from bovine feces and identified [...] Read more.
Catechol 2,3-dioxygenase (C23O) is the rate-limiting enzyme in the meta-cleavage pathway of aromatic compound degradation, yet its functional annotation within the structurally conserved VOC superfamily remains challenging due to high sequence homology. Here, we isolated a catechol-degrading strain from bovine feces and identified it as Bacillus thuringiensis HHY919 via whole-genome sequencing. Genome annotation revealed four VOC genes sharing the same COG annotation (“catechol 2,3-dioxygenase”) but divergent KO annotations (two as glyoxalases and two as C23O), suggesting functional divergence. Using homology modeling and molecular docking, we compared their binding affinities toward catechol and 11 derivatives. All four proteins showed typical meta-cleavage binding energies (−4.9 to −5.4 kcal/mol), with slightly more favorable binding than an ortho-cleavage control. Notably, gene4224 exhibited the broadest and strongest predicted affinities in virtual screening against 212 compounds, particularly for trichlorophenol (−6.0 kcal/mol) and complex natural products (qvina_score ≤ −7.6 kcal/mol). Phylogenetic analysis and docking results jointly identified gene3355 and gene4224 as computationally prioritized C23O candidates, with gene4224 recommended as the top candidate for future enzyme engineering and bioremediation studies. This study provides a computational workflow for resolving functional ambiguity in VOC family enzymes and generating testable hypotheses for experimental validation. Full article
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70 pages, 2830 KB  
Review
Excitonic and Optical Transduction Mechanisms in Quantum Dot Sensors for Environmental Pollutant Detection
by Christian Ebere Enyoh
Sensors 2026, 26(17), 5675; https://doi.org/10.3390/s26175675 - 7 Sep 2026
Abstract
The accelerating contamination of global ecosystems by heavy metal ions, per- and polyfluoroalkyl substances (PFASs), microplastics and nanoplastics (MNPs), and emerging contaminants demands sensing technologies that are rapid, sensitive, selective, and field-deployable. Quantum dots (QDs) have emerged as leading candidates for environmental sensing; [...] Read more.
The accelerating contamination of global ecosystems by heavy metal ions, per- and polyfluoroalkyl substances (PFASs), microplastics and nanoplastics (MNPs), and emerging contaminants demands sensing technologies that are rapid, sensitive, selective, and field-deployable. Quantum dots (QDs) have emerged as leading candidates for environmental sensing; however, their performance is often interpreted empirically rather than through a unified understanding of the underlying excitonic physics. This narrative review presents a mechanistically integrated framework for QD-based environmental sensing, establishing the exciton, the spatially confined electron–hole quasiparticle, as the primary signal carrier in the most analytically powerful QD sensing modalities. A critical distinction is drawn between three categories of signal-generating processes: genuine excitonic transduction (photoinduced electron transfer, trap-state modulation, FRET, charge-transfer exciton formation, and binding energy modulation); non-excitonic optical phenomena, including the inner filter effect and light scattering, which are frequently misattributed as excitonic responses; and partially excitonic processes such as certain electrochemiluminescence pathways. Exciton fundamentals, confinement effects, and the influence of defects, dopants, and surface states are examined across carbon, chalcogenide, perovskite, and III–V QD families. A Defect–Exciton Energy Map is introduced as a rational design tool linking defect characteristics to excitonic response regime and sensing modality. Application of the mechanistic framework to heavy metal ions, PFASs, microplastics, and emerging contaminants demonstrates that sensing performance differences are mechanistically predictable from excitonic parameters rather than being arbitrary outcomes of materials choice. Benchmarking against competing platforms identifies conditions under which QD sensors offer genuine advantages. The roles of density functional theory, molecular dynamics, and machine learning in enabling rational sensor design are assessed. Key challenges, including stability, real-sample validation, standardisation, and toxicity, and future directions, including QD/two-dimensional material heterostructures and circular economy carbon QD platforms, are identified. Full article
(This article belongs to the Special Issue Advances in Fluorescence Sensing: Technologies and Applications)
29 pages, 1352 KB  
Review
Sparing Muscle While Losing Fat: A Narrative Review of Ketogenic Diets and Lean Mass Preservation During Weight Loss
by Alfredo Caturano, Edoardo Mocini, Luca Titi, Francesco Leva, Daniele Cannavaro, Maria Grazia Tarsitano and Caterina Conte
Nutrients 2026, 18(17), 2933; https://doi.org/10.3390/nu18172933 - 7 Sep 2026
Abstract
Background/Objectives: Clinically meaningful weight loss reduces fat mass but is commonly accompanied by loss of fat-free mass (FFM). Ketogenic diets are of interest because ketone bodies have plausible anabolic and anti-catabolic actions. This narrative review examined whether these mechanisms translate into preservation of [...] Read more.
Background/Objectives: Clinically meaningful weight loss reduces fat mass but is commonly accompanied by loss of fat-free mass (FFM). Ketogenic diets are of interest because ketone bodies have plausible anabolic and anti-catabolic actions. This narrative review examined whether these mechanisms translate into preservation of lean compartments or skeletal muscle during weight loss in clinical studies. Methods: MEDLINE was searched via PubMed from database inception to 14 August 2026 using terms related to ketogenic exposure, body composition, muscle metabolism, and weight loss. Evidence was synthesised according to dietary context, energy and protein intake, population, exercise exposure, measurement modality, and timing relative to carbohydrate restriction or reintroduction. Results: Acute human studies demonstrate biological effects of ketone bodies on muscle protein turnover and signalling, but these findings do not establish long-term tissue preservation during ketogenic weight-loss diets. Supervised very-low-energy ketogenic diets generally produce weight loss composed predominantly of fat mass; however, comparative meta-analyses report small yet larger reductions in FFM or lean body mass than non-ketogenic regimens. Because most studies used hydration-sensitive compartment methods rather than direct anatomical imaging of skeletal muscle, the contributions of glycogen, water, and non-muscle lean tissues remain uncertain. Energy deficit, protein intake, resistance exercise, baseline adiposity, age, metabolic health, and training status may modify the observed response. Conclusions: Current evidence is insufficient to determine whether ketosis itself has either a protective or harmful effect on contractile skeletal muscle during weight loss. Ketogenic diets may be effective short-term options for selected adults with obesity, particularly within supervised protocols, but adequate protein, resistance exercise, and monitoring of strength and physical function remain the best-supported muscle-preserving strategies. Full article
(This article belongs to the Section Nutrition and Obesity)
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30 pages, 796 KB  
Article
Digital Leadership and the Innovation Process in Libyan Organizations: The Mediating Roles of Technological Readiness and Organizational Sustainability
by Abdulnasser Ali Altabouli and Ayşem İyikal Çelebi
Sustainability 2026, 18(17), 9176; https://doi.org/10.3390/su18179176 - 7 Sep 2026
Abstract
Digital transformation has become essential for organizations seeking long-term sustainability, innovation, and resilience. However, empirical evidence from developing countries remains limited, particularly in oil-dependent economies where modernization and diversification are often constrained by weak institutions and governance challenges. To address this gap, this [...] Read more.
Digital transformation has become essential for organizations seeking long-term sustainability, innovation, and resilience. However, empirical evidence from developing countries remains limited, particularly in oil-dependent economies where modernization and diversification are often constrained by weak institutions and governance challenges. To address this gap, this study examines the relationship between digital leadership (DL) on the innovation process (IP) in Libyan organizations, with technological readiness (TR) and organizational sustainability (OS) as mediating mechanisms. Using a quantitative research design, data were collected through a structured questionnaire from 423 employees and managers working in medium and large organizations across key sectors, including energy, banking/finance, telecommunications, and other service industries. Exploratory Factor Analysis (EFA) and Confirmatory Factor Analysis (CFA) were used to validate the measurement model, followed by Structural Equation Modeling (SEM) to test the hypothesized relationships. The results show that DL is significantly associated with TR and OS, but does not have a significant direct association with IP. Instead, significant indirect associations between DL and IP were observed through TR and OS, suggesting that the relationship between DL and innovation is linked with technological readiness and sustainability-oriented organizational capabilities. The study contributes to the literature by showing that DL functions as an enabling strategic capability rather than merely as a managerial approach to technology adoption. Its association with IP was observed primarily through the indirect relationships involving TR and OS, suggesting that transferable digital leadership practices may support broader organizational transformation by strengthening the capabilities through which innovation is generated and implemented. Full article
(This article belongs to the Section Sustainable Management)
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23 pages, 917 KB  
Article
On the Role of Entropy Flux and Entropy Production in the Modeling of Shape Memory Alloys
by Claudio Giorgi and Angelo Morro
Entropy 2026, 28(9), 998; https://doi.org/10.3390/e28090998 - 7 Sep 2026
Abstract
A thermodynamically consistent model of shape memory alloys is developed for a body in a uniaxial setting under a tensile stress. The evolution properties are described using the temperature, the martensite fraction, and the stress as independent variables. The innovative approach is based [...] Read more.
A thermodynamically consistent model of shape memory alloys is developed for a body in a uniaxial setting under a tensile stress. The evolution properties are described using the temperature, the martensite fraction, and the stress as independent variables. The innovative approach is based on a general form of the Clausius–Duhem inequality (really, an equality) where the entropy flux and the entropy production rate are given by constitutive functions. Thermodynamic restrictions and a suitable splitting of the entropy and deformation functions transform the Clausius–Duhem inequality into an evolutionary partial differential equation. As a result, both temperature-induced and stress-induced phase transitions and their related hysteretic loops are carefully modelled by properly choosing the free energy, dynamic functions, and the entropy production rate. Furthermore, a region of equilibrium states follows from a stationary condition on the free energy. Next, a generalization is given by letting the constitutive function depend on appropriate gradients within a Lagrangian and an Eulerian formulation. Both formulations are allowed by the occurrence of the extra-entropy flux that turns out to be proportional to the pertinent rates of temperature, stress, and mass fraction. Full article
(This article belongs to the Section Thermodynamics)
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15 pages, 596 KB  
Article
Reactor-Aware Machine Learning Coupled with Differential Evolution for Predicting and Optimizing Cumulative Methane Production from Agro-Industrial Waste Co-Digestion
by Juan Carlos DelaVega-Quintero, Jimmy Nuñez-Pérez, Marco Lara-Fiallos and Wendy Salazar
Foods 2026, 15(17), 3161; https://doi.org/10.3390/foods15173161 - 7 Sep 2026
Abstract
Anaerobic digestion of agro-industrial residues supports waste valorization and renewable-energy production, but reliable prediction requires validation that accounts for repeated measurements within reactors. This study compared 16 regression models for predicting cumulative methane production from digestion time and banana peel–sugarcane molasses composition using [...] Read more.
Anaerobic digestion of agro-industrial residues supports waste valorization and renewable-energy production, but reliable prediction requires validation that accounts for repeated measurements within reactors. This study compared 16 regression models for predicting cumulative methane production from digestion time and banana peel–sugarcane molasses composition using 5007 observations from seven batch reactors. Models were evaluated by leave-one-reactor-out cross-validation (LORO-CV). Radial-basis-function support vector regression (SVR-RBF; C = 10, gamma = “scale”, epsilon = 0.1) achieved the lowest pooled RMSE (118.09 NmL CH4), with R2 = 0.9482 and MAE = 75.75 NmL CH4, and was selected as the surrogate model. However, reactor-level Wilcoxon tests with Holm correction showed no significant differences between SVR-RBF and the other algorithms. Held-out-reactor R2 values ranged from −1.366 to 0.928, indicating heterogeneous generalization. Differential Evolution consistently identified approximately 100% banana peel and 0% molasses as the optimal composition. Across 70 runs, the median optimum was 310.10 h and 1433.25 NmL CH4. Bootstrap analysis placed 99% of composition optima at ≥99% banana peel, although uncertainty in optimal time was substantial. Kinetic benchmarking supported the slower, higher-volume methane production observed in complete banana-peel reactors. This boundary solution is therefore a model-supported candidate requiring experimental confirmation, not a universal co-digestion optimum. Full article
(This article belongs to the Section Food Systems)
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27 pages, 4059 KB  
Article
From Detoxified Yam to Bioactive Extracts: Integrated Extraction and In Silico Evidence of Anti-Biofilm Activity of Dioscorea hispida Extracts Against Cutibacterium acnes
by Suthinee Sangkanu, Jiraporn Khanansuk, Muhammad Ikhlas Abdjan, Yan Wang, Sathianpong Phoopha, Wandee Udomuksorn, Michael Wink and Sukanya Dej-adisai
Life 2026, 16(9), 1494; https://doi.org/10.3390/life16091494 - 6 Sep 2026
Abstract
The increasing prevalence of biofilm-associated infections caused by Cutibacterium acnes has stimulated interest in food-derived natural products as alternative sources of anti-biofilm agents. This study investigated the effects of processing and extraction conditions on the phytochemical composition, antibacterial activity, and anti-biofilm properties of [...] Read more.
The increasing prevalence of biofilm-associated infections caused by Cutibacterium acnes has stimulated interest in food-derived natural products as alternative sources of anti-biofilm agents. This study investigated the effects of processing and extraction conditions on the phytochemical composition, antibacterial activity, and anti-biofilm properties of Dioscorea hispida Dennst. Reflux extraction of dried yam with 80% ethanol produced the crude extracts with the highest yields (1.39–1.80%), whereas fresh yam yielded 0.51–0.97% extract. Using Gas–liquid chromatography–mass spectrometry (GLC-MS) analysis, linoleic acid ethyl ester, n-hexadecanoic acid, 9,12-octadecadienoic acid (Z,Z)-, and stigmasterol were identified as the major constituents. Among the tested extracts, DH-W-F-H (D. hispida-water washing-fresh-hexane) and DH-W-F-E (D. hispida-water washing-fresh-ethanol) were extracted from fresh yam using hexane and ethanol, respectively, while DH-W-D-E (D. hispida-water washing-dry-ethanol) was isolated from dried yam using ethanol and exhibited the strongest antibacterial activity, with minimum inhibitory concentrations (MIC) ranging from 64 to 2048 µg/mL. These extracts demonstrated pronounced concentration-dependent inhibition of biofilm formation by Staphylococcus epidermidis, Staphylococcus aureus, and Cutibacterium acnes. The strongest anti-biofilm activity was observed against C. acnes, with biofilm formation nearly eliminated at MIC concentrations. Moreover, all three extracts significantly reduced established C. acnes biofilms, with DH-W-F-H exhibiting greater eradication efficacy than vancomycin under the tested conditions. To elucidate the underlying mechanism, major fatty acid derivatives were evaluated against C. acnes lipase (CALipase), a virulence factor associated with biofilm development, using molecular docking, molecular dynamics simulations, and the Molecular Mechanics-Generalized Born Surface Area (MM-GBSA) binding free-energy calculations. The compounds exhibited favorable interactions with CALipase, with linoleic acid ethyl ester (FA2) showing the strongest binding affinity, stable protein–ligand interactions throughout a 200 ns simulation, and the most favorable binding free energy. Collectively, the biological and computational findings suggest that fatty acid-rich extracts from processed D. hispida suppress biofilm formation through an antivirulence mechanism involving CALipase inhibition. These results highlight the potential of D. hispida as a source of metabolites for the development of functional food ingredients and value-added cosmetic and dermatological applications. Full article
(This article belongs to the Special Issue Bioactive Natural Products: From Exploration to Therapeutic Potential)
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21 pages, 2217 KB  
Article
Enhancing Frequency Stability in Renewable Energy Microgrids Using Electric Vehicles with V2G Technology
by Salah Saber Abu-Elwfa, Mohamed M. Aly, Samih M. Mostafa, Faten Khalid Karim and Montaser Abdelsattar
Energies 2026, 19(17), 4210; https://doi.org/10.3390/en19174210 - 6 Sep 2026
Abstract
Grid-connected electric vehicles (EVs) function as distributed loads or energy storage units. The integration of electric vehicles (EVs) into microgrids can provide various services, including ancillary services, active power control, reactive power compensation, and most importantly, frequency regulation. Electric vehicles equipped with vehicle-to-grid [...] Read more.
Grid-connected electric vehicles (EVs) function as distributed loads or energy storage units. The integration of electric vehicles (EVs) into microgrids can provide various services, including ancillary services, active power control, reactive power compensation, and most importantly, frequency regulation. Electric vehicles equipped with vehicle-to-grid (V2G) technology provide frequency regulation services to compensate for the intermittent production of renewable energy and achieve load balancing. Electric vehicles operating with microgrids play a vital role in integrating renewable energy sources (RES), such as wind and solar farms. The intermittent power generation from these renewable sources can lead to significant frequency fluctuations in microgrids. The microgrid can benefit from ancillary services such as frequency regulation due to the increasing number of electric vehicles in future networks and the improved management of their charging and discharging. Simulation results indicate that the proposed frequency support strategy based on electric vehicles significantly improves the dynamic performance of the microgrid. These results confirm the effectiveness of integrating electric vehicles through the V2G concept to enhance frequency stability in isolated microgrids that rely on renewable energy. Full article
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23 pages, 8534 KB  
Article
Effect of a Stoichiometric Trefoil-like Rotational Reconstruction on the Electronic and Optical Properties of WS2 and WSe2 Monolayers
by Daulet Sergeyev, Gulbanu Serikbayeva and Ainur Duisenova
Crystals 2026, 16(9), 580; https://doi.org/10.3390/cryst16090580 - 6 Sep 2026
Abstract
Structural defects provide an effective means of tailoring the electronic and optical properties of two-dimensional transition-metal dichalcogenides. In this work, the structural, electronic, and polarization-resolved optical properties of pristine WS2 and WSe2 monolayers and their stoichiometric trefoil-like rotational reconstructions were investigated [...] Read more.
Structural defects provide an effective means of tailoring the electronic and optical properties of two-dimensional transition-metal dichalcogenides. In this work, the structural, electronic, and polarization-resolved optical properties of pristine WS2 and WSe2 monolayers and their stoichiometric trefoil-like rotational reconstructions were investigated using density functional theory. The reconstruction was generated through a local 60° bond rotation without removing or adding atoms and therefore differs fundamentally from the experimentally observed chalcogen-deficient T1(3DV) defect. Electronic-structure calculations were performed using the PBE-GGA + U and SOGGA approaches, with noncollinear spin–orbit coupling included in the latter, while the optical response was evaluated within the independent-particle Kubo-Greenwood formalism. Structural relaxation revealed two distinct regimes. In WS2, the reconstruction produced a largely compensated redistribution of W–S bond lengths, with the mean distance remaining nearly unchanged, whereas WSe2 exhibited a net expansion of the W–Se coordination network and substantially stronger out-of-plane buckling. The reconstruction introduced additional W 5d–chalcogen p states near the band edges and markedly reduced the electronic band gaps. For WS2, the gap decreased from 1.87 to 1.55 eV within DFT + U and from 1.96 to 1.46 eV within SOGGA. A substantially stronger response was obtained for WSe2, for which the corresponding gaps decreased from 1.533 to 0.751 eV and from 1.657 to 0.645 eV. The reconstructed monolayers exhibited pronounced optical anisotropy, red-shifted absorption edges, spectral broadening, and additional low-energy in-plane optical transitions. These effects were particularly strong in WSe2, where the calculated optical response extended into the near-infrared region. The results demonstrate that the electronic and optical response to a stoichiometric trefoil-like reconstruction is strongly chalcogen-dependent and is governed by the interplay among local geometrical distortion, W 5d–chalcogen p hybridization, and spin–orbit coupling. Full article
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23 pages, 2196 KB  
Article
Nanococrystals of Diclofenac Acid to Improve Biopharmaceutical Performance: Understanding the Key Drivers
by Katangur Vishruth Reddy, Soumalya Chakraborty, Sourav Chougule, Amit Pariskar, Rohit Y. Sathe, Ashish Dangi, Prasad V. Bharatam and Arvind K. Bansal
Pharmaceutics 2026, 18(9), 1119; https://doi.org/10.3390/pharmaceutics18091119 - 6 Sep 2026
Abstract
Background: In this study, two cocrystals of diclofenac acid (DCA) with the coformers theophylline (THEO) and isonicotinamide (ISNT) were prepared. Subsequently, nanococrystals were generated from these cocrystals using a top-down wet media milling approach. Methods: Critical process parameters such as milling [...] Read more.
Background: In this study, two cocrystals of diclofenac acid (DCA) with the coformers theophylline (THEO) and isonicotinamide (ISNT) were prepared. Subsequently, nanococrystals were generated from these cocrystals using a top-down wet media milling approach. Methods: Critical process parameters such as milling time, milling volume, drug loading percentage, bead volume, and dispersion media were optimized to achieve the desired particle size distribution. The nanococrystals were characterized using dynamic light scattering (DLS), polarized light microscopy (PLM), differential scanning calorimetry (DSC), powder X-ray diffraction (PXRD), Fourier transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM), and transmission electron microscopy (TEM). Results: In vitro dissolution studies revealed that nanococrystals of DCA-ISNT (DE0–120 = 22.5% at pH 1.2 and DE0–120 = 58.7% at pH 4.5) and DCA-THEO (DE0–120 = 18.5% at pH 1.2 and DE0–120 = 48.2% at pH 4.5) exhibited superior dissolution performance compared to DCA nanocrystals (DE0–120 = 12.5% at pH 1.2 and DE0–120 = 39.0% at pH 4.5), with the dissolution advantage decreasing as the pH of the medium increased. The improved dissolution behaviour was a complex interplay of factors including particle size distribution, surface wetting kinetics, exposure of hydrophilic/hydrophobic functional groups during dissolution, nanococrystal microenvironmental pH, DCA’s ionization behaviour, lattice energy, and intermolecular interaction strengths. Additionally, nanococrystals exhibited a significantly higher flux rate in simultaneous gastric transfer dissolution and flux studies compared with DCA, likely due to higher apparent solubility and superior diffusion through the unstirred water layer (UWL). Pharmacokinetic studies confirmed that nanococrystals DCA-ISNT NCC (AUC0–∞ = 3062.65 ± 526.91 ng/mL·h) outperformed DCA nanocrystals (AUC0–∞ = 2352.53 ± 537.78 ng/mL·h), DCA-THEO NCC (AUC0–∞ = 2222.96 ± 151.19 ng/mL·h) and the cocrystals in terms of pharmacokinetic performance. Conclusions: The findings indicate that DCA-ISNT NCC exhibited superior pharmacokinetic performance and, together with the enhanced dissolution and flux properties of the nanococrystals, demonstrates their potential for enhanced therapeutic efficacy. Full article
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37 pages, 5307 KB  
Review
Plasma Functionalization of Carbon-Based Materials for Electrocatalytic Applications
by Julia Wieczorek, Diego Ramón Lobato Peralta and Paweł Stelmachowski
Materials 2026, 19(17), 3782; https://doi.org/10.3390/ma19173782 - 5 Sep 2026
Abstract
Carbon-based materials are widely employed in electrocatalytic energy conversion and storage technologies owing to their high electrical conductivity, chemical stability, tunable structure, and low cost. However, the limited intrinsic activity and surface inertness of pristine carbon materials often necessitate surface modification to generate [...] Read more.
Carbon-based materials are widely employed in electrocatalytic energy conversion and storage technologies owing to their high electrical conductivity, chemical stability, tunable structure, and low cost. However, the limited intrinsic activity and surface inertness of pristine carbon materials often necessitate surface modification to generate catalytically active sites and improve interactions with reactants and electrolytes. Among the available approaches, plasma functionalization has emerged as a versatile, rapid, solvent-free, and potentially resource-efficient technique that enables systematic tuning of surface chemistry while often limiting modification primarily to the near-surface region. This review discusses the fundamentals of plasma-assisted surface modification of carbon materials, including plasma generation, reactive species, plasma–surface interaction mechanisms, and the influence of key processing parameters such as gas composition, power, pressure, and treatment time. Particular attention is devoted to plasma-induced heteroatom doping, defect engineering, surface functionalization, and the dynamic structural evolution of carbon frameworks during treatment. The impact of these modifications on the physicochemical properties and electrocatalytic performance of carbon materials is critically examined with respect to representative reactions, including the oxygen reduction, oxygen evolution, and hydrogen evolution reactions. The advantages, limitations, and scalability of plasma technologies are also discussed, along with current challenges in process control and reproducibility. Finally, future opportunities involving operando diagnostics, single-atom catalysts, advanced porous carbon architectures, and industrial-scale plasma processing are highlighted. Plasma processing offers a versatile route to carbon surface and catalyst-interface engineering, although standardized reporting and quantitative plasma–structure–performance relationships are still required for rational process design and scale-up. Full article
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20 pages, 3398 KB  
Article
Whole-Genome Sequencing Reveals Population Structure, Genetic Diversity, and Selection Signatures in Kazakh Dromedary and Bactrian Camels
by Zhannur Niyazbekova, Cai-Yue Gao, Nursultan Makhanbetuly, Kuanysh Kassen, Yuan Xu, Bekzat Baimirzayev, Huanhuan Zhang, Zhadyra Muslimova, Kanat Orynkhanov, Yessengali Ussenbekov, Fengting Bai, Junyan Wang, Hasan Baneh, Yelaman Serikov, Pilong Liu and Yu Jiang
Animals 2026, 16(17), 2793; https://doi.org/10.3390/ani16172793 - 5 Sep 2026
Abstract
Understanding the genomic basis of environmental adaptation is essential for the conservation and genetic improvement of domestic camels. In this study, we investigated the population structure, genetic diversity, and genomic variation potentially associated with environmental adaptation of Kazakh dromedary and Bactrian camels using [...] Read more.
Understanding the genomic basis of environmental adaptation is essential for the conservation and genetic improvement of domestic camels. In this study, we investigated the population structure, genetic diversity, and genomic variation potentially associated with environmental adaptation of Kazakh dromedary and Bactrian camels using whole-genome sequencing. Whole-genome sequencing data were generated for Kazakh camels (15 dromedaries and 16 Bactrian camels) and integrated with 131 publicly available genomes representing camel populations from the Arabian Peninsula, Iran, Xinjiang, Inner Mongolia, and Mongolian wild camels. Population structure, genetic diversity, and genome-wide selection were evaluated using principal component analysis, ADMIXTURE, nucleotide diversity, linkage disequilibrium, runs of homozygosity, genomic inbreeding (FROH), and selection scans based on FST, θπ ratio, and XP-EHH. Population genomic analyses revealed clear differentiation between dromedary and Bactrian camels, whereas Kazakh camel populations exhibited higher nucleotide diversity (θπ = 1.307–1.551 × 10−3), and lower genomic inbreeding (median FROH: 0.037–0.056) than Arabian populations. Genome-wide selection analyses identified MC4R as the prominent candidate gene in Kazakh dromedaries and RYR1 as a prominent candidate gene in Kazakh Bactrian camels. Functional enrichment analyses highlighted pathways related to energy metabolism, thermogenesis, calcium signaling, skeletal muscle function, mitochondrial activity, and oxidative stress response. These findings provide new insights into genomic variation potentially associated with environmental adaptation in Kazakh camels and offer valuable genomic resources for future conservation, breeding, and evolutionary studies. Full article
(This article belongs to the Special Issue Genomics for Camelid Biodiversity Management and Conservation)
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