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Search Results (1,028)

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Keywords = comparative energetics

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31 pages, 13266 KiB  
Article
Emission of Total Volatile Organic Compounds from the Torrefaction Process: Meadow Hay, Rye, and Oat Straw as Renewable Fuels
by Justyna Czerwinska, Szymon Szufa, Hilal Unyay and Grzegorz Wielgosinski
Energies 2025, 18(15), 4154; https://doi.org/10.3390/en18154154 - 5 Aug 2025
Abstract
This study aims to quantify total VOC emissions and evaluate how torrefaction alters the heat of combustion of three agricultural residues. The work examines the amount of VOC emissions during the torrefaction process at various temperatures and investigates the changes in the heat [...] Read more.
This study aims to quantify total VOC emissions and evaluate how torrefaction alters the heat of combustion of three agricultural residues. The work examines the amount of VOC emissions during the torrefaction process at various temperatures and investigates the changes in the heat of combustion of agri-biomass resulting from the torrefaction process. The process was carried out at the following temperatures: 225, 250, 275, and 300 °C. Total VOC emission factors were determined. The reaction kinetics analysis revealed that meadow hay exhibited the most stable thermal behavior with the lowest activation energy. At the same time, rye straw demonstrated higher thermal resistance and complex multi-step degradation characteristics. The authors analyze three types of agricultural biomass: meadow hay, rye straw, and oat straw. The research was divided into five stages: determination of moisture content in the sample, determination of ash content, thermogravimetric analysis, measurement of total VOC emissions from the biomass torrefaction process, and determination of the heat of combustion of the obtained torrefied biomass. Based on the research, it was found that torrefaction of biomass causes the emission of torgas containing VOC in the amount of 2–10 mg/g of torrefied biomass, which can be used energetically, e.g., to support the torrefaction process, and the torrefied biomass shows a higher value of the heat of combustion. Unlike prior studies focused on single feedstocks or limited temperature ranges, this work systematically compares three major crop residues across four torrefaction temperatures and directly couples VOC quantifications. Full article
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25 pages, 2474 KiB  
Article
Performance Analysis of a Novel Directly Combined Organic Rankine Cycle and Dual-Evaporator Vapor Compression Refrigeration Cycle
by Nagihan Bilir Sag and Metehan Isik
Appl. Sci. 2025, 15(15), 8545; https://doi.org/10.3390/app15158545 (registering DOI) - 31 Jul 2025
Viewed by 164
Abstract
Combining Organic Rankine Cycles (ORC) with cooling cycles offers a promising approach to achieving greater outputs within a single system. In this study, a novel directly combined ORC-VCC system has been designed to not only meet the cooling demand using a geothermal heat [...] Read more.
Combining Organic Rankine Cycles (ORC) with cooling cycles offers a promising approach to achieving greater outputs within a single system. In this study, a novel directly combined ORC-VCC system has been designed to not only meet the cooling demand using a geothermal heat source but also generate power. The proposed novel ORC-VCC system has been analyzed for its energetic performance using four selected fluids: R290, R600a, R601, and R1234ze(E). Parametric analysis has been conducted to investigate the effects of parameters of heat source temperature, heat source mass flow rate, cooling capacities, condenser temperature, ORC evaporator temperature, pinch point temperature difference and isentropic efficiencies on net power production. Among the working fluids, R290 has provided the highest net power production under all conditions in which it was available to operate. Additionally, the results have been analyzed concerning a reference cycle for comparative evaluation. The proposed novel cycle has outperformed the reference cycle in all investigated cases in terms of net power production such as demonstrating an improvement of approximately from 8.7% to 57.8% in geothermal heat source temperature investigations. Similar improvements have been observed over the reference cycle at lower heat source mass flow rates, where net power increases by up to 50.8%. Full article
(This article belongs to the Section Mechanical Engineering)
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12 pages, 2164 KiB  
Article
Preparation of Inverse-Loaded MWCNTs@Fe2O3 Composites and Their Impact on Glycidyl Azide Polymer-Based Energetic Thermoplastic Elastomer
by Shuo Pang, Yihao Lv, Shuxia Liu, Chao Sang, Bixin Jin and Yunjun Luo
Polymers 2025, 17(15), 2080; https://doi.org/10.3390/polym17152080 - 30 Jul 2025
Viewed by 192
Abstract
As a novel carbon material, multi-walled carbon nanotubes (MWCNTs) have attracted significant research interest in energetic applications due to their high aspect ratio and exceptional physicochemical properties. However, their inherent structural characteristics and poor dispersion severely limit their practical utilization in solid propellant [...] Read more.
As a novel carbon material, multi-walled carbon nanotubes (MWCNTs) have attracted significant research interest in energetic applications due to their high aspect ratio and exceptional physicochemical properties. However, their inherent structural characteristics and poor dispersion severely limit their practical utilization in solid propellant formulations. To address these challenges, this study developed an innovative reverse-engineering strategy that precisely confines MWCNTs within a three-dimensional Fe2O3 gel framework through a controllable sol-gel process followed by low-temperature calcination. This advanced material architecture not only overcomes the traditional limitations of MWCNTs but also creates abundant Fe-C interfacial sites that synergistically catalyze the thermal decomposition of glycidyl azide polymer-based energetic thermoplastic elastomer (GAP-ETPE). Systematic characterization reveals that the MWCNTs@Fe2O3 nanocomposite delivers exceptional catalytic performance for azido group decomposition, achieving a >200% enhancement in decomposition rate compared to physical mixtures while simultaneously improving the mechanical strength of GAP-ETPE-based propellants by 15–20%. More importantly, this work provides fundamental insights into the rational design of advanced carbon-based nanocomposites for next-generation energetic materials, opening new avenues for the application of nanocarbons in propulsion systems. Full article
(This article belongs to the Special Issue Eco-Friendly Polymeric Coatings and Adhesive Technology, 2nd Edition)
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16 pages, 1285 KiB  
Article
The Physiological Cost of Being Hot: High Thermal Stress and Disturbance Decrease Energy Reserves in Dragonflies in the Wild
by Eduardo Ulises Castillo-Pérez, Angélica S. Ensaldo-Cárdenas, Catalina M. Suárez-Tovar, José D. Rivera-Duarte, Daniel González-Tokman and Alex Córdoba-Aguilar
Biology 2025, 14(8), 956; https://doi.org/10.3390/biology14080956 - 29 Jul 2025
Viewed by 185
Abstract
Anthropogenic disturbance alters macro- and microclimatic conditions, often increasing ambient temperatures. These changes can strongly affect insects, particularly those experiencing high thermal stress (i.e., large differences between body and environmental temperature), as prolonged exposure to elevated temperatures can reduce their energetic reserves due [...] Read more.
Anthropogenic disturbance alters macro- and microclimatic conditions, often increasing ambient temperatures. These changes can strongly affect insects, particularly those experiencing high thermal stress (i.e., large differences between body and environmental temperature), as prolonged exposure to elevated temperatures can reduce their energetic reserves due to increased metabolic demands and physiological stress. We evaluated thermal stress in 16 insect dragonfly species during two sampling periods (2019 and 2022) in preserved and disturbed sites within a tropical dry forest in western Mexico. Also, we compared energetic condition (lipid and protein content) and thoracic mass for the seven most abundant species between both habitat types. In preserved sites, insects showed higher thermal stress at lower maximum temperatures, which decreased as temperatures increased. Dragonflies in disturbed sites maintained consistent levels of thermal stress across the temperature gradient. Thermal stress was linked to lower lipid and protein content, and individuals from disturbed sites had reduced energy reserves. We also found a weak but consistent positive relationship between mean ambient temperature and protein content. In preserved sites, thoracic mass increased with thermal stress, but only at high mean temperatures. These findings suggest that although species can persist in disturbed environments, their energetic condition may be compromised, potentially affecting their performance and fitness. Preserving suitable habitats is essential for preserving both biodiversity and ecological function. Full article
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24 pages, 5811 KiB  
Article
Thermodynamics of Molecular Transport Through a Nanochannel: Evidence of Energy–Entropy Compensation
by Changsun Eun
Int. J. Mol. Sci. 2025, 26(15), 7277; https://doi.org/10.3390/ijms26157277 - 28 Jul 2025
Viewed by 168
Abstract
In this work, the thermodynamics of molecular transport between two compartments connected by a nanochannel is investigated through an analysis of internal energy and entropy changes, with a focus on how these changes depend on intermolecular interaction strength. When interactions are weak, resembling [...] Read more.
In this work, the thermodynamics of molecular transport between two compartments connected by a nanochannel is investigated through an analysis of internal energy and entropy changes, with a focus on how these changes depend on intermolecular interaction strength. When interactions are weak, resembling gas-like behavior, entropy dominates and favors configurations in which molecules are evenly distributed between the two compartments, despite an increase in internal energy. In contrast, strong interactions, characteristic of liquid-like behavior, lead to dominant energetic contributions that favor configurations with molecules localized in a single compartment, despite entropy loss. Intermediate interaction strengths yield comparable entropic and energetic contributions that cancel each other out, resulting in oscillatory behavior between evenly distributed and localized configurations, as observed in previous work. This thermodynamic analysis reveals energy–entropy compensation, in which entropic and energetic contributions offset each other across different interaction strengths; notably, this compensatory relationship exhibits a linear trend. These findings provide insight into the thermodynamic origins of molecular transport behavior and highlight fundamental parallels between molecular transport and molecular binding, the latter being particularly relevant to molecular recognition and drug design. Full article
(This article belongs to the Special Issue Research on Molecular Dynamics: 2nd Edition)
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17 pages, 8549 KiB  
Article
A Fully Automated Analysis Pipeline for 4D Flow MRI in the Aorta
by Ethan M. I. Johnson, Haben Berhane, Elizabeth Weiss, Kelly Jarvis, Aparna Sodhi, Kai Yang, Joshua D. Robinson, Cynthia K. Rigsby, Bradley D. Allen and Michael Markl
Bioengineering 2025, 12(8), 807; https://doi.org/10.3390/bioengineering12080807 - 27 Jul 2025
Viewed by 330
Abstract
Four-dimensional (4D) flow MRI has shown promise for the assessment of aortic hemodynamics. However, data analysis traditionally requires manual and time-consuming human input at several stages. This limits reproducibility and affects analysis workflows, such that large-cohort 4D flow studies are lacking. Here, a [...] Read more.
Four-dimensional (4D) flow MRI has shown promise for the assessment of aortic hemodynamics. However, data analysis traditionally requires manual and time-consuming human input at several stages. This limits reproducibility and affects analysis workflows, such that large-cohort 4D flow studies are lacking. Here, a fully automated artificial intelligence (AI) 4D flow analysis pipeline was developed and evaluated in a cohort of over 350 subjects. The 4D flow MRI analysis pipeline integrated a series of previously developed and validated deep learning networks, which replaced traditionally manual processing tasks (background-phase correction, noise masking, velocity anti-aliasing, aorta 3D segmentation). Hemodynamic parameters (global aortic pulse wave velocity (PWV), peak velocity, flow energetics) were automatically quantified. The pipeline was evaluated in a heterogeneous single-center cohort of 379 subjects (age = 43.5 ± 18.6 years, 118 female) who underwent 4D flow MRI of the thoracic aorta (n = 147 healthy controls, n = 147 patients with a bicuspid aortic valve [BAV], n = 10 with mechanical valve prostheses, n = 75 pediatric patients with hereditary aortic disease). Pipeline performance with BAV and control data was evaluated by comparing to manual analysis performed by two human observers. A fully automated 4D flow pipeline analysis was successfully performed in 365 of 379 patients (96%). Pipeline-based quantification of aortic hemodynamics was closely correlated with manual analysis results (peak velocity: r = 1.00, p < 0.001; PWV: r = 0.99, p < 0.001; flow energetics: r = 0.99, p < 0.001; overall r ≥ 0.99, p < 0.001). Bland–Altman analysis showed close agreement for all hemodynamic parameters (bias 1–3%, limits of agreement 6–22%). Notably, limits of agreement between different human observers’ quantifications were moderate (4–20%). In addition, the pipeline 4D flow analysis closely reproduced hemodynamic differences between age-matched adult BAV patients and controls (median peak velocity: 1.74 m/s [automated] or 1.76 m/s [manual] BAV vs. 1.31 [auto.] vs. 1.29 [manu.] controls, p < 0.005; PWV: 6.4–6.6 m/s all groups, any processing [no significant differences]; kinetic energy: 4.9 μJ [auto.] or 5.0 μJ [manu.] BAV vs. 3.1 μJ [both] control, p < 0.005). This study presents a framework for the complete automation of quantitative 4D flow MRI data processing with a failure rate of less than 5%, offering improved measurement reliability in quantitative 4D flow MRI. Future studies are warranted to reduced failure rates and evaluate pipeline performance across multiple centers. Full article
(This article belongs to the Special Issue Recent Advances in Cardiac MRI)
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33 pages, 41854 KiB  
Article
Application of Signal Processing Techniques to the Vibration Analysis of a 3-DoF Structure Under Multiple Excitation Scenarios
by Leidy Esperanza Pamplona Berón, Marco Claudio De Simone and Domenico Guida
Appl. Sci. 2025, 15(15), 8241; https://doi.org/10.3390/app15158241 - 24 Jul 2025
Viewed by 197
Abstract
Structural Health Monitoring (SHM) techniques are crucial for evaluating the condition of structures, enabling early maintenance interventions, and monitoring factors that could compromise structural integrity. Modal analysis studies the dynamic response of structures when subjected to vibrations, evaluating natural frequencies and vibration modes. [...] Read more.
Structural Health Monitoring (SHM) techniques are crucial for evaluating the condition of structures, enabling early maintenance interventions, and monitoring factors that could compromise structural integrity. Modal analysis studies the dynamic response of structures when subjected to vibrations, evaluating natural frequencies and vibration modes. This study focuses on detecting and comparing the natural frequencies of a 3-DoF structure under various excitation scenarios, including ambient vibration (in healthy and damaged conditions), two types of transient excitation, and three harmonic excitation variations. Signal processing techniques, specifically Power Spectral Density (PSD) and Continuous Wavelet Transform (CWT), were employed. Each method provides valuable insights into frequency and time-frequency domain analysis. Under ambient vibration excitation, the damaged condition exhibits spectral differences in amplitude and frequency compared to the undamaged state. For the transient excitations, the scalogram images reveal localized energetic differences in frequency components over time, whereas PSD alone cannot observe these behaviors. For the harmonic excitations, PSD provides higher spectral resolution, while CWT adds insight into temporal energy evolution near resonance bands. This study discusses how these analyses provide sensitive features for damage detection applications, as well as the influence of different excitation types on the natural frequencies of the structure. Full article
(This article belongs to the Special Issue State-of-the-Art Structural Health Monitoring Application)
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14 pages, 3135 KiB  
Article
Selective Gelation Patterning of Solution-Processed Indium Zinc Oxide Films via Photochemical Treatments
by Seullee Lee, Taehui Kim, Ye-Won Lee, Sooyoung Bae, Seungbeen Kim, Min Woo Oh, Doojae Park, Youngjun Yun, Dongwook Kim, Jin-Hyuk Bae and Jaehoon Park
Nanomaterials 2025, 15(15), 1147; https://doi.org/10.3390/nano15151147 - 24 Jul 2025
Viewed by 255
Abstract
This study presents a photoresist-free patterning method for solution-processed indium zinc oxide (IZO) thin films using two photochemical exposure techniques, namely pulsed ultraviolet (UV) light and UV-ozone, and a plasma-based method using oxygen (O2) plasma. Pulsed UV light delivers short, high-intensity [...] Read more.
This study presents a photoresist-free patterning method for solution-processed indium zinc oxide (IZO) thin films using two photochemical exposure techniques, namely pulsed ultraviolet (UV) light and UV-ozone, and a plasma-based method using oxygen (O2) plasma. Pulsed UV light delivers short, high-intensity flashes of light that induce localised photochemical reactions with minimal thermal damage, whereas UV-ozone enables smooth and uniform surface oxidation through continuous low-pressure UV irradiation combined with in situ ozone generation. By contrast, O2 plasma generates ionised oxygen species via radio frequency (RF) discharge, allowing rapid surface activation, although surface damage may occur because of energetic ion bombardment. All three approaches enabled pattern formation without the use of conventional photolithography or chemical developers, and the UV-ozone method produced the most uniform and clearly defined patterns. The patterned IZO films were applied as active layers in bottom-gate top-contact thin-film transistors, all of which exhibited functional operation, with the UV-ozone-patterned devices exhibiting the most favourable electrical performance. This comparative study demonstrates the potential of photochemical and plasma-assisted approaches as eco-friendly and scalable strategies for next-generation IZO patterning in electronic device applications. Full article
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49 pages, 4131 KiB  
Review
Municipal Solid Waste Gasification: Technologies, Process Parameters, and Sustainable Valorization of By-Products in a Circular Economy
by Nicoleta Ungureanu, Nicolae-Valentin Vlăduț, Sorin-Ștefan Biriș, Mariana Ionescu and Neluș-Evelin Gheorghiță
Sustainability 2025, 17(15), 6704; https://doi.org/10.3390/su17156704 - 23 Jul 2025
Viewed by 379
Abstract
Gasification of municipal solid waste and other biogenic residues (e.g., biomass and biowaste) is increasingly recognized as a promising thermochemical pathway for converting non-recyclable fractions into valuable energy carriers, with applications in electricity generation, district heating, hydrogen production, and synthetic fuels. This paper [...] Read more.
Gasification of municipal solid waste and other biogenic residues (e.g., biomass and biowaste) is increasingly recognized as a promising thermochemical pathway for converting non-recyclable fractions into valuable energy carriers, with applications in electricity generation, district heating, hydrogen production, and synthetic fuels. This paper provides a comprehensive analysis of major gasification technologies, including fixed bed, fluidized bed, entrained flow, plasma, supercritical water, microwave-assisted, high-temperature steam, and rotary kiln systems. Key aspects such as feedstock compatibility, operating parameters, technology readiness level, and integration within circular economy frameworks are critically evaluated. A comparative assessment of incineration and pyrolysis highlights the environmental and energetic advantages of gasification. The valorization pathways for main product (syngas) and by-products (syngas, ash, tar, and biochar) are also explored, emphasizing their reuse in environmental, agricultural, and industrial applications. Despite progress, large-scale adoption in Europe is constrained by economic, legislative, and technical barriers. Future research should prioritize scaling emerging systems, optimizing by-product recovery, and improving integration with carbon capture and circular energy infrastructures. Supported by recent European policy frameworks, gasification is positioned to play a key role in sustainable waste-to-energy strategies, biomass valorization, and the transition to a low-emission economy. Full article
(This article belongs to the Special Issue Sustainable Waste Process Engineering and Biomass Valorization)
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9 pages, 2210 KiB  
Article
Salt Formation of the Alliance of Triazole and Oxadiazole Towards Balanced Energy and Safety
by Yang Liu, Meiqi Wang, Jiawei Men, Bibo Li, Shangbiao Feng, Shuangfei Zhu, Guangrui Liu, Ruijun Gou, Shuhai Zhang, Ming Lu and Li Yang
Materials 2025, 18(15), 3435; https://doi.org/10.3390/ma18153435 - 22 Jul 2025
Viewed by 188
Abstract
Balancing the energy and stability of energetic materials is a challenging task in their development. Salt formation is a promising strategy for seeking high-energy, low-sensitivity materials. In this study, the modification of anions facilitates the enhancement of density and oxygen balance in amino-functionalized [...] Read more.
Balancing the energy and stability of energetic materials is a challenging task in their development. Salt formation is a promising strategy for seeking high-energy, low-sensitivity materials. In this study, the modification of anions facilitates the enhancement of density and oxygen balance in amino-functionalized N-heterocycle systems. The results of single-crystal X-ray diffraction and theoretical analysis suggest that DATOP possesses intense hydrogen bonding networks in its crystal structure. The ideal structure of DATOP (ρ = 1.954 g·cm−3, D = 8624 m·s−1, P = 34.4 GPa) gives rise to higher detonation properties compared to DATOC (ρ = 1.717 g·cm−3, D = 5984 m·s−1, P = 12.4 GPa). In particular, the thermal stability of DATOP (Td = 273 °C) is superior to DATOC (Td = 154 °C). DATOP also maintains comparable mechanical sensitivities to DATOC. These fascinating results reveal that the strategy of salt formation shows excellent potential for balancing energy and stability in energetic materials. Full article
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26 pages, 7439 KiB  
Review
A Review of Marine Dual-Fuel Engine New Combustion Technology: Turbulent Jet-Controlled Premixed-Diffusion Multi-Mode Combustion
by Jianlin Cao, Zebang Liu, Hao Shi, Dongsheng Dong, Shuping Kang and Lingxu Bu
Energies 2025, 18(15), 3903; https://doi.org/10.3390/en18153903 - 22 Jul 2025
Viewed by 301
Abstract
Driven by stringent emission regulations, advanced combustion modes utilizing turbulent jet ignition technology are pivotal for enhancing the performance of marine low-speed natural gas dual-fuel engines. This review focuses on three novel combustion modes, yielding key conclusions: (1) Compared to the conventional DJCDC [...] Read more.
Driven by stringent emission regulations, advanced combustion modes utilizing turbulent jet ignition technology are pivotal for enhancing the performance of marine low-speed natural gas dual-fuel engines. This review focuses on three novel combustion modes, yielding key conclusions: (1) Compared to the conventional DJCDC mode, the TJCDC mode exhibits a significantly higher swirl ratio and turbulence kinetic energy in the main chamber during initial combustion. This promotes natural gas jet development and combustion acceleration, leading to shorter ignition delay, reduced combustion duration, and a combustion center (CA50) positioned closer to the Top Dead Center (TDC), alongside higher peak cylinder pressure and a faster early heat release rate. Energetically, while TJCDC incurs higher heat transfer losses, it benefits from lower exhaust energy and irreversible exergy loss, indicating greater potential for useful work extraction, albeit with slightly higher indicated specific NOx emissions. (2) In the high-compression ratio TJCPC mode, the Liquid Pressurized Natural Gas (LPNG) injection parameters critically impact performance. Delaying the start of injection (SOI) or extending the injection duration degrades premixing uniformity and increases unburned methane (CH4) slip, with the duration effects showing a load dependency. Optimizing both the injection timing and duration is, therefore, essential for emission control. (3) Increasing the excess air ratio delays the combustion phasing in TJCPC (longer ignition delay, extended combustion duration, and retarded CA50). However, this shift positions the heat release more optimally relative to the TDC, resulting in significantly improved indicated thermal efficiency. This work provides a theoretical foundation for optimizing high-efficiency, low-emission combustion strategies in marine dual-fuel engines. Full article
(This article belongs to the Special Issue Towards Cleaner and More Efficient Combustion)
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8 pages, 337 KiB  
Brief Report
Appraisal of Allostatic Load in Wild Boars Under a Controlled Environment
by Nadia Piscopo, Anna Balestrieri, Nicola D’Alessio, Pasqualino Silvestre, Giovanna Bifulco, Alessio Cotticelli, Tanja Peric, Alberto Prandi, Danila d’Angelo, Francesco Napolitano and Luigi Esposito
Vet. Sci. 2025, 12(7), 667; https://doi.org/10.3390/vetsci12070667 - 16 Jul 2025
Viewed by 533
Abstract
Besides metabolic and cardiovascular parameters, fluctuations in endocrine and inflammatory biomarkers might be regarded as reliable indicators of allostatic load. Among them, glucocorticoids have been shown to correlate with social stress in animals, regardless of whether they are dominant or subordinate, thus highlighting [...] Read more.
Besides metabolic and cardiovascular parameters, fluctuations in endocrine and inflammatory biomarkers might be regarded as reliable indicators of allostatic load. Among them, glucocorticoids have been shown to correlate with social stress in animals, regardless of whether they are dominant or subordinate, thus highlighting the crucial role of physiological energetic costs, together with social challenges, in the onset and severity of allostasis. Therefore, in the present work, we evaluated and monitored monthly the concentration of cortisol in bristles (pg/mg) over six months in young (n = 8), sub-adult (n = 5) and adult female wild boars (n = 5), which were kept in a controlled State Forest in Southern Italy. Our data revealed higher concentrations of cortisol in young animals when compared to sub-adult (p < 0.01) and adult (p < 0.05) groups. Moreover, such an increase faded away over time, and cortisol concentrations were found to be overlapping those of sub-adult and adult groups, which did not display any significant variation throughout monitoring. Collectively, our findings suggest that the wild boars adapted to the controlled environment, thus preserving both a physiological state and animal welfare. Full article
(This article belongs to the Section Veterinary Physiology, Pharmacology, and Toxicology)
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12 pages, 1668 KiB  
Article
The PAS-B Domain of BMAL1 Controls Proliferation, Cellular Energetics, and Inflammatory Response in Human Monocytic Cell Line THP-1
by Yoko Gozu, Junichi Hosoi, Hiroaki Nagatomo, Kayako Ishimaru and Atsuhito Nakao
Int. J. Mol. Sci. 2025, 26(14), 6737; https://doi.org/10.3390/ijms26146737 - 14 Jul 2025
Viewed by 267
Abstract
Brain muscle ARNT-like1 (Bmal1) is a transcriptional factor, consisting of basic helix–loop–helix (bHLH) and PER-ARNT-SIM (PAS) domains, that plays a central role in circadian clock activity. However, the precise roles of the BMAL1-PAS domain, a circadian rhythm-regulating structure, remain unexplored in [...] Read more.
Brain muscle ARNT-like1 (Bmal1) is a transcriptional factor, consisting of basic helix–loop–helix (bHLH) and PER-ARNT-SIM (PAS) domains, that plays a central role in circadian clock activity. However, the precise roles of the BMAL1-PAS domain, a circadian rhythm-regulating structure, remain unexplored in monocytes. Here, we highlight the BMAL1-PAS domain as a key structure in monocyte pleiotropic functions by using human monocytic cell line THP-1. THP-1 cells lacking the BMAL1-PAS-B domain (THP-1#207) abrogated the circadian expression of core clock genes. THP-1#207 cells exhibited less proliferation, glycolysis and oxidative phosphorylation activity, and LPS-induced IL-1β production, but exhibited more production of LPS-induced IL-10 than THP-1 cells. A quantitative proteomics analysis revealed significant expression changes in ~10% metabolic enzymes in THP-1#207 cells compared to THP-1 cells, including reduction in a rate-limiting enzyme hexokinase2 (HK2) in the glycolytic pathway. Importantly, treatment of THP-1 with 2-deoxy-D-glucose (2-DG), an HK2 inhibitor, largely recapitulated the phenotypes of THP-1#207 cells. These findings suggest that the BMAL1-PAS-B domain is an important structure for the regulation of proliferation, cellular energetics, and inflammatory response in THP-1 cells, at least in part, via the control of glycolytic activity. Thus, the BMAL1-PAS-B domain may become a promising pharmacological target to control inflammation. Full article
(This article belongs to the Special Issue The Importance of Molecular Circadian Rhythms in Health and Disease)
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23 pages, 36557 KiB  
Article
Mixed-Mode Fracture Behavior of Penta-Graphene: A Molecular Dynamics Perspective on Defect Sensitivity and Crack Evolution
by Afia Aziz Kona, Aaron Lutheran and Alireza Tabarraei
Solids 2025, 6(3), 36; https://doi.org/10.3390/solids6030036 - 11 Jul 2025
Viewed by 419
Abstract
This study employs molecular dynamics (MD) simulations to investigate the mechanical response and fracture behavior of penta-graphene, a novel two-dimensional carbon allotrope composed entirely of pentagonal rings with mixed sp2–sp3 hybridization and pronounced mechanical anisotropy. Atomistic simulations are carried out [...] Read more.
This study employs molecular dynamics (MD) simulations to investigate the mechanical response and fracture behavior of penta-graphene, a novel two-dimensional carbon allotrope composed entirely of pentagonal rings with mixed sp2–sp3 hybridization and pronounced mechanical anisotropy. Atomistic simulations are carried out to evaluate the impact of structural defects on mechanical performance and to elucidate crack propagation mechanisms. The results reveal that void defects involving sp3-hybridized carbon atoms cause a more significant degradation in mechanical strength compared to those involving sp2 atoms. During fracture, local atomic rearrangements and bond reconstructions lead to the formation of energetically favorable ring structures—such as hexagons and octagons—at the crack tip, promoting enhanced energy dissipation and fracture resistance. A central focus of this work is the evaluation of the critical stress intensity factor (SIF) under mixed-mode (I/II) loading conditions. The simulations demonstrate that the critical SIF is influenced by the loading phase angle, with pure mode I exhibiting a higher SIF than pure mode II. Notably, penta-graphene shows a critical SIF significantly higher than that of graphene, indicating exceptional fracture toughness that is rare among ultra-thin two-dimensional materials. This enhanced toughness is primarily attributed to penta-graphene’s capacity for substantial out-of-plane deformation prior to failure, which redistributes stress near the crack tip, delays crack initiation, and increases energy absorption. Additionally, the study examines crack growth paths as a function of loading phase angle, revealing that branching and kinking can occur even under pure mode I loading. Full article
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13 pages, 913 KiB  
Review
On Enthalpy–Entropy Compensation Characterizing Processes in Aqueous Solution
by Fiorella Mancini and Giuseppe Graziano
Entropy 2025, 27(7), 716; https://doi.org/10.3390/e27070716 - 2 Jul 2025
Viewed by 326
Abstract
The phenomenon of enthalpy–entropy compensation emerges as a ubiquitous feature of processes occurring in water, especially those involving biological macromolecules. In writing the present study, the aim was not to review most of the rationalizations proposed so far but to focus on a [...] Read more.
The phenomenon of enthalpy–entropy compensation emerges as a ubiquitous feature of processes occurring in water, especially those involving biological macromolecules. In writing the present study, the aim was not to review most of the rationalizations proposed so far but to focus on a general theory of hydration, partly developed and applied by one of us. This theory poses a physical condition for the occurrence of enthalpy–entropy compensation: the energetic strength of the solute–water attraction must be weak compared to that of water–water H-bonds. This condition is largely fulfilled in water due to the cooperativity of its three-dimensional H-bonded network. Full article
(This article belongs to the Section Thermodynamics)
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