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17 pages, 7083 KB  
Article
Cassava Fiber Prevents High-Fat Diet-Induced Obesity in Mice Through Gut Microbiota Restructuring
by Yajin Yang, Fuhong Lei, Lily Liu, Yanhong Chen, Qingqing Li, Jieming Long, Zubing Zhang and Aiwei Guo
Foods 2025, 14(23), 4121; https://doi.org/10.3390/foods14234121 - 1 Dec 2025
Viewed by 744
Abstract
Cassava fiber (CF) is a novel dietary fiber extracted from cassava by-products. To investigate its anti-obesity mechanism, obesity was induced in mice through a high-fat diet (HFD). Dietary supplementation with 10% CF significantly reduced body weight, body fat, triglycerides, low-density lipoprotein cholesterol, total [...] Read more.
Cassava fiber (CF) is a novel dietary fiber extracted from cassava by-products. To investigate its anti-obesity mechanism, obesity was induced in mice through a high-fat diet (HFD). Dietary supplementation with 10% CF significantly reduced body weight, body fat, triglycerides, low-density lipoprotein cholesterol, total cholesterol, and fasting blood glucose in mice. CF effectively ameliorated hepatic steatosis and adipocyte hypertrophy, increased the villus height-to-crypt depth ratio, enhanced mucus secretion by intestinal goblet cells, down-regulated the expression of ileal lipid absorption-related genes (NPC1L1, CD36, and FABP2), and up-regulated the short-chain fatty acid receptor GPR43, collectively improving intestinal health. Compared to HFD mice, CF altered the gut microbiota: it increased beneficial Actinobacteria (including Bifidobacterium and Blautia) and decreased Proteobacteria (including Desulfovibrio) (p < 0.05). Functional analysis showed that the HFD mice microbiota was enriched in genes linked to disease (e.g., lipid metabolism disorders, cancer, antibiotic resistance), whereas CF-enriched microbiota had genes for energy, carbohydrate, and pyruvate metabolism. Compared to microcrystalline cellulose, CF and MCC both alleviated HFD-induced obesity. In summary, cassava fiber helped prevent obesity in mice by modulating gut microbes, strengthening the gut barrier, and improving host metabolic balance. Full article
(This article belongs to the Special Issue Functional Foods, Gut Microbiota, and Health Benefits)
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23 pages, 1227 KB  
Article
Quantum Theory of Polarized Superlattice Optical Response: Faithful Reproduction of Nakamura’s Blue Laser Spectra
by Pedro Pereyra and Victor G. Ibarra-Sierra
Optics 2025, 6(4), 60; https://doi.org/10.3390/opt6040060 - 20 Nov 2025
Viewed by 324
Abstract
Earlier quantum calculations of the optical response of Nakamura’s blue laser diode, assuming Kronig–Penney-like band-edge profiles, omitted the effects of charge polarization, cladding-layer asymmetry, and recombination delay times, while such simplified model reproduces the overall emission structure, underestimates the spectral width and fails [...] Read more.
Earlier quantum calculations of the optical response of Nakamura’s blue laser diode, assuming Kronig–Penney-like band-edge profiles, omitted the effects of charge polarization, cladding-layer asymmetry, and recombination delay times, while such simplified model reproduces the overall emission structure, underestimates the spectral width and fails to capture the decrease in peak intensities at higher energies. Here, we present a detailed quantum theory of polarized-asymmetric superlattices that explicitly incorporates spontaneous and piezoelectric polarization, confining-layer asymmetry, and recombination lifetimes. Local Stark fields are modeled by linear band-edge potentials, and the corresponding Schrödinger equation is solved using Airy functions within the Theory of Finite Periodic Systems. This approach enables the exact calculation of subband eigenvalues, eigenfunctions, transition probabilities and optical spectra. We show that to faithfully reproduce Nakamura’s blue laser spectra, smaller effective masses must be considered, unless unrealistically small barrier heights and widths are assumed. Furthermore, by employing the time distribution of transition probabilities, we capture the energy dependence of recombination lifetimes and their influence on peak intensities. The resulting analysis reproduces the observed spectral broadening and peak-height evolution, while also providing estimates of the magnitude of the Stark effect and mean recombination lifetimes. Full article
(This article belongs to the Section Laser Sciences and Technology)
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17 pages, 8444 KB  
Article
Modeling Study on Key Factors Related to Changes in Sea Fog Formation on the Western Coast of the Korean Peninsula
by Jae-Don Hwang, Chan-Yi Gwak and Eun-Chul Chang
Atmosphere 2025, 16(11), 1253; https://doi.org/10.3390/atmos16111253 - 31 Oct 2025
Viewed by 836
Abstract
A notable decline in the frequency of sea fog inflows and an increase in low-cloud ceiling height were observed following the construction of the Saemangeum Seawall west of the Gunsan Airport, an area traditionally prone to frequent sea fog events. To the mechanisms [...] Read more.
A notable decline in the frequency of sea fog inflows and an increase in low-cloud ceiling height were observed following the construction of the Saemangeum Seawall west of the Gunsan Airport, an area traditionally prone to frequent sea fog events. To the mechanisms underlying these changes, a numerical experiment was conducted using the Weather Research and Forecasting model. An 11-m-high seawall was used as a physical barrier, and an elevated sea surface temperature (SST) was established within the enclosed area to simulate realistic post-construction conditions. The model successfully reconstructed sea fog occurrences, and the cloud–water mixing ratio effectively captured the spatial distribution of sea fog. Deviations from the control experiment showed a consistent pattern of reduced cloud–water mixing ratios near the surface and enhanced concentrations at high levels. Decreased buoyancy frequency in the surface layer enhanced atmospheric instability, inducing upward motion and intensified condensation activity. Increases in the turbulence kinetic energy within the planetary boundary layer (TKE within the PBL), vertical wind shear, and temperature further corroborated the reduction in sea fog and enhanced stratus formation. These findings indicate that the increased SST and seawall significantly influence the modification of the sea fog structure and its inflow dynamics. Full article
(This article belongs to the Section Biosphere/Hydrosphere/Land–Atmosphere Interactions)
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13 pages, 3668 KB  
Article
A Study of the Effect of Aniline Curing Agent Bridge Bonding Groups on Charge Injection at the Copper/Epoxy Interface
by Liuhuo Wang, Sukai Hu, Zhiwu Xiong, Boya Zhang and Xiao Yuan
Materials 2025, 18(21), 4951; https://doi.org/10.3390/ma18214951 - 30 Oct 2025
Viewed by 479
Abstract
Comprehending charge injection at the metal/epoxy interface is essential for designing and applying high-voltage electrical equipment. This study investigates surface charge accumulation in insulators used in high-voltage direct current (HVDC) gas-insulated switchgear (GIS), with a specific focus on the charge injection behavior at [...] Read more.
Comprehending charge injection at the metal/epoxy interface is essential for designing and applying high-voltage electrical equipment. This study investigates surface charge accumulation in insulators used in high-voltage direct current (HVDC) gas-insulated switchgear (GIS), with a specific focus on the charge injection behavior at the metal/epoxy interface employing first-principles calculations. In this paper, two amine curing agents were selected to construct interface models of a Cu(111) slab and epoxy resin, with repeating fragments representing the crosslinked structure of the resin. Key parameters, including injection barriers, charge transfer, and vacuum energy level shifts (Δ), were evaluated. Notably, molecular structures containing -C2F6 bonds exhibited higher electron and hole injection barriers compared to those with -CH2. Specifically, DDM induces reduced interfacial charge injection barriers and enhanced charge transport capabilities attributed to its low electronegativity and compact spatial configuration, whereas 6FDAM yields elevated barrier heights stemming from its strong electronegative character. The reliability of these findings was further validated through macroscopic charge injection experiments. The above study holds certain referential value for the development and application of high-voltage DC GIS equipment. Full article
(This article belongs to the Section Materials Simulation and Design)
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20 pages, 11991 KB  
Article
Moderate Reduction in Dietary Net Energy Level Enhances Intestinal Health in Tunchang Pigs via Gut Microbiota Modulation
by Xilong Yu, Hongzhi Wu, Haoliang Chai, Dexin Zhao, Weiqi Peng, Fengjie Ji, Lidong Zhang and Renlong Lv
Animals 2025, 15(19), 2836; https://doi.org/10.3390/ani15192836 - 28 Sep 2025
Viewed by 768
Abstract
To investigate the effects of low net-energy (NE) diets on intestinal health in Tunchang pigs, 96 animals (25.40 ± 1.11 kg) were randomly assigned to four dietary treatment groups with NE levels of 9.82 (CG), 9.57 (EY1), 9.32 (EY2), and 9.07 (EY3) MJ/kg. [...] Read more.
To investigate the effects of low net-energy (NE) diets on intestinal health in Tunchang pigs, 96 animals (25.40 ± 1.11 kg) were randomly assigned to four dietary treatment groups with NE levels of 9.82 (CG), 9.57 (EY1), 9.32 (EY2), and 9.07 (EY3) MJ/kg. Each group consisted of six replicates with four pigs per replicate. The experiment lasted for 63 days. The results showed that compared with the CG, the EY2 increased jejunal villus height and villus height-to-crypt depth ratio, as well as reduced crypt depth in the colon (p < 0.05). Both the EY1 and EY2 demonstrated improved intestinal barrier function through upregulation of zonula occludens-1 and occludin expression in the jejunum, zonula occludens-1 in the ileum, and zonula occludens-1, occludin, and claudin-1 in the colon (p < 0.05). Furthermore, EY2 significantly increased the activities of superoxide dismutase, glutathione peroxidase, and catalase, while reducing malondialdehyde content in both the jejunum and colon (p < 0.05). EY2 showed significantly downregulated relative expression of pro-inflammatory cytokines, including interleukin-1β, tumor necrosis factor-α, and interleukin-6, in the jejunum, ileum, and colon (p < 0.05). Microbial and short-chain fatty acid (SCFA) analyses showed that the EY2 increased the abundance of beneficial bacteria such as Faecalibacterium, CF231, Coprococcus, Ruminococcus, and Blautia and elevated the concentrations of acetate, propionate, and butyrate. In summary, reducing dietary NE levels to no less than 9.32 MJ/kg improved intestinal health by modulating the gut microbiota and increasing SCFA production. Full article
(This article belongs to the Section Pigs)
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11 pages, 659 KB  
Article
Spectrum Analysis of Thermally Driven Curvature Inversion in Strained Graphene Ripples for Energy Conversion Applications via Molecular Dynamics
by James M. Mangum, Md R. Kabir, Tamzeed B. Amin, Syed M. Rahman, Ashaduzzaman and Paul M. Thibado
Nanomaterials 2025, 15(17), 1332; https://doi.org/10.3390/nano15171332 - 29 Aug 2025
Cited by 1 | Viewed by 1108
Abstract
The extraordinary mechanical flexibility, high electrical conductivity, and nanoscale instability of freestanding graphene make it an excellent candidate for vibration energy harvesting. When freestanding graphene is stretched taut and subject to external forces, it will vibrate like a drum head. Its vibrations occur [...] Read more.
The extraordinary mechanical flexibility, high electrical conductivity, and nanoscale instability of freestanding graphene make it an excellent candidate for vibration energy harvesting. When freestanding graphene is stretched taut and subject to external forces, it will vibrate like a drum head. Its vibrations occur at a fundamental frequency along with higher-order harmonics. Alternatively, when freestanding graphene is compressed, it will arch slightly out of the plane or buckle under the load. Remaining flat under compression would be energetically too costly compared to simple bond rotations. Buckling up or down, also known as ripple formation, naturally creates a bistable situation. When the compressed system vibrates between its two low-energy states, it must pass through the high-energy middle. The greater the compression, the higher the energy barrier. The system can still oscillate but the frequency will drop far below the fundamental drum-head frequency. The low frequencies combined with the large-scale movement and the large number of atoms coherently moving are key factors addressed in this study. Ten ripples with increasing compressive strain were built, and each was studied at five different temperatures. Increasing the temperature has a similar effect as increasing the compressive strain. Analysis of the average time between curvature inversion events allowed us to quantify the energy barrier height. When the low-frequency bistable data were time-averaged, the authors found that the velocity distribution shifts from the expected Gaussian to a heavy-tailed Cauchy (Lorentzian) distribution, which is important for energy harvesting applications. Full article
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10 pages, 784 KB  
Article
Larmor Time for Trapezoidal Barrier
by Tengfei Li and Zhi Xiao
Atoms 2025, 13(9), 76; https://doi.org/10.3390/atoms13090076 - 29 Aug 2025
Viewed by 835
Abstract
In this paper, we explore the Larmor time for three types of trapezoidal barriers, and we find consistent results between the traditionally defined Larmor time and a newly defined one. We confirm that the transmission Larmor time for the trapezoidal barriers also satisfies [...] Read more.
In this paper, we explore the Larmor time for three types of trapezoidal barriers, and we find consistent results between the traditionally defined Larmor time and a newly defined one. We confirm that the transmission Larmor time for the trapezoidal barriers also satisfies certain properties of mirror-symmetric barriers. Consistent with our expectations, we also find that: 1. as the barrier height increases, the peak of the Larmor time shifts to the right (higher energy); and 2. as the barrier width increases, the peak becomes larger in coincidence with the classical expectation that a particle needs more time to cross a longer path of the same height/inclination. Full article
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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 1202
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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20 pages, 2460 KB  
Article
Kinetics of Proton Transfer and String of Conformational Transformation for 4-Pyridone-3-carboxylic Acid Under External Electric Field
by Ya-Wen Li, Rui-Zhi Feng, Xiao-Jiang Li, Ai-Chuan Liu and En-Lin Wang
Molecules 2025, 30(15), 3115; https://doi.org/10.3390/molecules30153115 - 25 Jul 2025
Cited by 1 | Viewed by 831
Abstract
In order to explore the essence of the anticoccidiosis of anticoccidial drugs under bioelectric currents, the intermolecular double-proton transfer and conformational transformation of 4-pyridone-3-carboxylic acid were investigated by quantum chemistry calculations (at the M06-2X/6-311++G**, M06-2X/aug-cc-pVTZ and CCSD(T)/aug-cc-pVTZ levels) and finite temperature string (FTS) [...] Read more.
In order to explore the essence of the anticoccidiosis of anticoccidial drugs under bioelectric currents, the intermolecular double-proton transfer and conformational transformation of 4-pyridone-3-carboxylic acid were investigated by quantum chemistry calculations (at the M06-2X/6-311++G**, M06-2X/aug-cc-pVTZ and CCSD(T)/aug-cc-pVTZ levels) and finite temperature string (FTS) under external electric fields. The solvent effect of H2O on the double-proton transfer was evaluated by the integral equation formalism polarized continuum model. The results indicate that the influences of the external electric fields along the direction of the dipole moment on double-proton transfer are significant. The corresponding products are controlled by the direction of the external electric field. Due to the first-order Stark effect, some good linear relationships form between the changes of the structures, atoms in molecules (AIMs) results, surface electrostatic potentials, barriers of the transition state, and the external electric field strengths. From the gas to solvent phase, the barrier heights increased. The spatial order parameters (ϕ, ψ) of the conformational transformation could be quickly converged through the umbrella sampling and parameter averaging, and thus the free-energy landscape for the conformational transformation was obtained. Under the external electric field, there is competition between the double-proton transfer and conformational transformation. The external electric field greatly affects the cooperativity transfer, while it has little effect on the conformational transformation. This study is helpful in the selection and updating of anticoccidial drugs. Full article
(This article belongs to the Section Computational and Theoretical Chemistry)
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18 pages, 6572 KB  
Article
Tuning Optical Excitations of Graphene Quantum Dots Through Selective Oxidation: Effect of Epoxy Groups
by Igor V. Ershov, Anatoly A. Lavrentyev, Dmitry L. Romanov and Olga M. Holodova
C 2025, 11(3), 51; https://doi.org/10.3390/c11030051 - 14 Jul 2025
Cited by 3 | Viewed by 1583
Abstract
Graphene quantum dots (GQDs) have strong potential in optoelectronics, particularly in LEDs, photodetectors, solar cells, and nanophotonics. While challenges remain in efficiency and scalability, advances in functionalization and hybrid material integration could soon make them commercially viable for next-generation optoelectronic devices. In this [...] Read more.
Graphene quantum dots (GQDs) have strong potential in optoelectronics, particularly in LEDs, photodetectors, solar cells, and nanophotonics. While challenges remain in efficiency and scalability, advances in functionalization and hybrid material integration could soon make them commercially viable for next-generation optoelectronic devices. In this work, we assess the stability of various epoxy positions and their impact on the electronic and optical properties of GQDs. The oxygen binding energies and the potential barrier heights at different positions of epoxy groups at the edges and in the core of the GQD were estimated. The effect of possible transformations of epoxy groups into other edge configurations on the structural and optical properties of GQDs was evaluated. The results demonstrate that the functionalization of the GQD surface and edges with an epoxy groups at varying binding sites can result in substantial modification of the electronic structure and absorption properties of the GQDs. The prospects of low temperature annealing for controlling optical properties of epoxidized GQDs were discussed. The present computational work offers atomistic insights that can facilitate the rational design of optoelectronic systems based on GQD materials. Full article
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9 pages, 2014 KB  
Article
Pd-Gated N-Polar GaN/AlGaN High-Electron-Mobility Transistor for High-Sensitivity Hydrogen Gas Detection
by Long Ge, Haineng Bai, Yidi Teng and Xifeng Yang
Crystals 2025, 15(6), 578; https://doi.org/10.3390/cryst15060578 - 18 Jun 2025
Viewed by 836
Abstract
Hydrogen gas sensing is critical for energy storage, industrial safety, and environmental monitoring. However, traditional sensors still face challenges in selectivity, sensitivity, and stability. This work introduces an innovative N-polar GaN/AlGaN high-electron-mobility transistor (HEMT) with a 10 nm Pd catalytic layer as a [...] Read more.
Hydrogen gas sensing is critical for energy storage, industrial safety, and environmental monitoring. However, traditional sensors still face challenges in selectivity, sensitivity, and stability. This work introduces an innovative N-polar GaN/AlGaN high-electron-mobility transistor (HEMT) with a 10 nm Pd catalytic layer as a hydrogen sensor. The device achieves ppm-level H2 detection with rapid recovery and reusability, which is comparable to or even exceeds the performance of conventional Ga-polar HEMTs. The N-polar structure enhances sensitivity through its unique polarization-induced 2DEG and intrinsic back barrier, while the Pd layer catalyzes H2 dissociation, forming a dipole layer that can modulate the Schottky barrier height. Experimental results demonstrate superior performance at both room temperature and elevated temperatures. Specifically, at 200 °C, the sensor exhibits a response of 102% toward 200 ppm H2, with response/recovery times of 150 s/17 s. This represents a 96% enhancement in sensitivity and a reduction of 180 s/14 s in response/recovery times compared to room-temperature conditions (23 °C). These findings highlight the potential of N-polar HEMTs for high-performance hydrogen sensing applications. Full article
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21 pages, 4282 KB  
Article
Stability Assessment of Hazardous Rock Masses and Rockfall Trajectory Prediction Using LiDAR Point Clouds
by Rao Zhu, Yonghua Xia, Shucai Zhang and Yingke Wang
Appl. Sci. 2025, 15(12), 6709; https://doi.org/10.3390/app15126709 - 15 Jun 2025
Cited by 2 | Viewed by 1056
Abstract
This study aims to mitigate slope-collapse hazards that threaten life and property at the Lujiawan resettlement site in Wanbi Town, Dayao County, Yunnan Province, within the Guanyinyan hydropower reservoir. It integrates centimeter-level point-cloud data collected by a DJI Matrice 350 RTK equipped with [...] Read more.
This study aims to mitigate slope-collapse hazards that threaten life and property at the Lujiawan resettlement site in Wanbi Town, Dayao County, Yunnan Province, within the Guanyinyan hydropower reservoir. It integrates centimeter-level point-cloud data collected by a DJI Matrice 350 RTK equipped with a Zenmuse L2 airborne LiDAR (Light Detection And Ranging) sensor with detailed structural-joint survey data. First, qualitative structural interpretation is conducted with stereographic projection. Next, safety factors are quantified using the limit-equilibrium method, establishing a dual qualitative–quantitative diagnostic framework. This framework delineates six hazardous rock zones (WY1–WY6), dominated by toppling and free-fall failure modes, and evaluates their stability under combined rainfall infiltration, seismic loading, and ambient conditions. Subsequently, six-degree-of-freedom Monte Carlo simulations incorporating realistic three-dimensional terrain and block geometry are performed in RAMMS::ROCKFALL (Rapid Mass Movements Simulation—Rockfall). The resulting spatial patterns of rockfall velocity, kinetic energy, and rebound height elucidate their evolution coupled with slope height, surface morphology, and block shape. Results show peak velocities ranging from 20 to 42 m s−1 and maximum kinetic energies between 0.16 and 1.4 MJ. Most rockfall trajectories terminate within 0–80 m of the cliff base. All six identified hazardous rock masses pose varying levels of threat to residential structures at the slope foot, highlighting substantial spatial variability in hazard distribution. Drawing on the preceding diagnostic results and dynamic simulations, we recommend a three-tier “zonal defense with in situ energy dissipation” scheme: (i) install 500–2000 kJ flexible barriers along the crest and upper slope to rapidly attenuate rockfall energy; (ii) place guiding or deflection structures at mid-slope to steer blocks and dissipate momentum; and (iii) deploy high-capacity flexible nets combined with a catchment basin at the slope foot to intercept residual blocks. This staged arrangement maximizes energy attenuation and overall risk reduction. This study shows that integrating high-resolution 3D point clouds with rigid-body contact dynamics overcomes the spatial discontinuities of conventional surveys. The approach substantially improves the accuracy and efficiency of hazardous rock stability assessments and rockfall trajectory predictions, offering a quantifiable, reproducible mitigation framework for long slopes, large rock volumes, and densely fractured cliff faces. Full article
(This article belongs to the Special Issue Emerging Trends in Rock Mechanics and Rock Engineering)
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24 pages, 3541 KB  
Article
Substructure Optimization for a Semi-Submersible Floating Wind Turbine Under Extreme Environmental Conditions
by Kevin Fletcher, Edem Tetteh, Eric Loth, Chris Qin and Rick Damiani
Designs 2025, 9(3), 68; https://doi.org/10.3390/designs9030068 - 3 Jun 2025
Viewed by 1939
Abstract
A barrier to the adoption of floating offshore wind turbines is their high cost relative to conventional fixed-bottom wind turbines. The largest contributor to this cost disparity is generally the floating substructure, due to its large size and complexity. Typically, a primary driver [...] Read more.
A barrier to the adoption of floating offshore wind turbines is their high cost relative to conventional fixed-bottom wind turbines. The largest contributor to this cost disparity is generally the floating substructure, due to its large size and complexity. Typically, a primary driver of the geometry and size of a floating substructure is the extreme environmental load case of Region 4, where platform loads are the greatest due to the impact of extreme wind and waves. To address this cost issue, a new concept for a floating offshore wind turbine’s substructure, its moorings, and anchors was optimized for a reference 10-MW turbine under extreme load conditions using OpenFAST. The levelized cost of energy was minimized by fixing the above-water turbine design and minimizing the equivalent substructure mass, which is based on the mass of all substructure components (stem, legs, buoyancy cans, mooring, and anchoring system) and associated costs of their materials, manufacturing, and installation. A stepped optimization scheme was used to allow an understanding of their influence on both the system cost and system dynamic responses for the extreme parked load case. The design variables investigated include the length and tautness ratio of the mooring lines, length and draft of the cans, and lengths of the legs and the stem. The dynamic responses investigated include the platform pitch, platform roll, nacelle horizontal acceleration, and can submergence. Some constraints were imposed on the dynamic responses of interest, and the metacentric height of the floating system was used to ensure static stability. The results offer insight into the parametric influence on turbine motion and on the potential savings that can be achieved through optimization of individual substructure components. A 36% reduction in substructure costs was achieved while slightly improving the hydrodynamic stability in pitch and yielding a somewhat large surge motion and slight roll increase. Full article
(This article belongs to the Special Issue Design and Analysis of Offshore Wind Turbines)
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16 pages, 4173 KB  
Article
Valence Bond Insights into the H-Abstraction Barrier in Cytochrome P450
by Enhua Zhang and Hajime Hirao
Molecules 2025, 30(10), 2242; https://doi.org/10.3390/molecules30102242 - 21 May 2025
Cited by 1 | Viewed by 1341
Abstract
The valence bond (VB) framework is widely recognized as a powerful tool for elucidating the electronic origins of activation energy barriers in chemical reactions. We employed ab initio VB calculations to investigate the hydrogen abstraction (H-abstraction) barrier in cytochrome P450 enzymes (P450s), using [...] Read more.
The valence bond (VB) framework is widely recognized as a powerful tool for elucidating the electronic origins of activation energy barriers in chemical reactions. We employed ab initio VB calculations to investigate the hydrogen abstraction (H-abstraction) barrier in cytochrome P450 enzymes (P450s), using a simplified model in which an oriented external electric field (OEEF) was applied to efficiently capture the electronic effects of the equatorial porphyrin and proximal thiolate ligands on the iron(IV)–oxo unit in compound I (Cpd I). Methane (CH4) was used as the model substrate. The VB-calculated barrier height, evaluated with this simplified model, qualitatively reproduced the barrier predicted by density functional theory (DFT) calculations using a more complete active-site model. Additionally, by examining the weights and diagonal elements of the Hamiltonian matrix for different VB structures along the reaction coordinate, we identified key VB structures—including covalent and ionic configurations representing the C–H and O–H bonds—that contribute significantly to the electronic origin of the barrier height. The mixing of these distinct VB structures leads to resonance stabilization, which is maximized at the transition state. Full article
(This article belongs to the Special Issue Fundamental Concepts and Recent Developments in Chemical Bonding)
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13 pages, 5682 KB  
Article
Temperature-Dependent Optical Absorption and DLTS Study of As-Grown and Electron-Irradiated GaSe Crystals
by Ruslan A. Redkin, Nikolay I. Onishchenko, Alexey V. Kosobutsky, Valentin N. Brudnyi, Xinyang Su and Sergey Yu. Sarkisov
Crystals 2025, 15(4), 372; https://doi.org/10.3390/cryst15040372 - 18 Apr 2025
Viewed by 1026
Abstract
Optical absorption spectra of 9 MeV electron-irradiated GaSe crystals measured at temperatures in the range from 9.5 to 300 K were analyzed. The absorption spectra with features caused by Ga vacancies in two charge states and direct interband transitions were fitted by a [...] Read more.
Optical absorption spectra of 9 MeV electron-irradiated GaSe crystals measured at temperatures in the range from 9.5 to 300 K were analyzed. The absorption spectra with features caused by Ga vacancies in two charge states and direct interband transitions were fitted by a model equation. Temperature dependencies of the defect concentrations and optical transition energies, as well as of the GaSe band gap, were determined. Current- and capacitance-voltage characteristics and DLTS spectra were measured for as-grown and electron-irradiated GaSe slabs with Sc (barrier) and Pt (ohmic) contacts. An experimental Sc/GaSe Schottky barrier height of 1.12 eV was determined in close agreement with a theoretical estimate. The activation energy and the hole capture cross-section deduced from the DLTS data are 0.23 (0.66) eV and 1.5 × 10−19 (2.3 × 10−15) cm−2 for the supposed VGa1 (VGa2) defect. For the electron-irradiated GaSe crystals, the found activation energies are close to the values inferred from the optical measurements. Full article
(This article belongs to the Section Inorganic Crystalline Materials)
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