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Keywords = complementary strain energy

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22 pages, 7043 KB  
Article
Energy Harvesting from Open-Channel Flows Through Piezoelectric Vortex-Induced Vibrations
by Giacomo Zanetti, Francesco Nascimben, Marco Carraro, Alberto Benato and Giovanna Cavazzini
Appl. Sci. 2026, 16(6), 2684; https://doi.org/10.3390/app16062684 - 11 Mar 2026
Viewed by 318
Abstract
Efficient energy harvesting from open-channel flows offers a sustainable solution for powering distributed sensing systems in water infrastructure. This study investigates a piezoelectric wake-excited membrane vortex-induced vibration (VIV) energy harvester through a combined numerical and mechanical approach. The device features an upstream cylindrical [...] Read more.
Efficient energy harvesting from open-channel flows offers a sustainable solution for powering distributed sensing systems in water infrastructure. This study investigates a piezoelectric wake-excited membrane vortex-induced vibration (VIV) energy harvester through a combined numerical and mechanical approach. The device features an upstream cylindrical bluff body that generates a periodic vortex street, exciting a downstream flexible membrane equipped with surface-mounted piezoelectric patches. A one-way coupled CFD–FEM framework implemented in ANSYS was employed to assess the effects of membrane length, material stiffness, and flow conditions on hydrodynamic loading, structural deformation, and deformation power. Results show that membrane length mainly affects oscillation amplitude and force levels, whereas material stiffness has a stronger influence on membrane deformation and RMS mechanical power. Among the investigated materials, low-stiffness polyethylene yields the highest deformation power, while none of the analysed configurations reaches a full lock-in condition within the explored parameter range. Complementary mechanical analysis revealed that the stiffness of commercial piezoelectric patches significantly reduces local strain, thereby constraining the practically harvestable energy in the present baseline configuration. Spectral power density analysis identified the dominant shedding frequency and its harmonics, confirming that the flow response is governed by a coherent periodic excitation. These findings highlight key design trade-offs in wake-excited membrane harvesters and provide useful guidance for the future optimisation of self-powered hydraulic monitoring systems. Full article
(This article belongs to the Special Issue Vibration Power Harvesting and Its Applications)
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24 pages, 3149 KB  
Article
Screening, Identification, and Degradation Mechanism of Polyester Fiber-Degrading Bacteria
by Zixuan Chen, Jing Tang, Shengjuan Peng, Qin Chen, Jianfeng Bai and Weihua Gu
Microorganisms 2026, 14(1), 207; https://doi.org/10.3390/microorganisms14010207 - 16 Jan 2026
Viewed by 503
Abstract
Polyester fibers are extensively used in textiles, packaging, and industrial applications due to their durability and excellent mechanical properties. However, high-crystallinity polyester fibers represent a major challenge in plastic waste management due to their resistance to biodegradation. This study evaluated the biodegradation potential [...] Read more.
Polyester fibers are extensively used in textiles, packaging, and industrial applications due to their durability and excellent mechanical properties. However, high-crystallinity polyester fibers represent a major challenge in plastic waste management due to their resistance to biodegradation. This study evaluated the biodegradation potential of environmental Bacillus isolates, obtained from mold-contaminated black bean plastic bags, toward polyethylene terephthalate (PET) and industrial-grade polyester fibers under mesophilic conditions. Among thirteen isolates, five (Bacillus altitudinis N5, Bacillus subtilis N6, and others) exhibited measurable degradation within 30 days, with mass losses up to 5–6% and corresponding rate constants of 0.04–0.05 day−1. A combination of complementary characterization techniques, including mass loss analysis, scanning electron microscopy (SEM), gel permeation chromatography (GPC), and gas chromatography/mass spectrometry (GC/MS), together with Fourier-transform infrared spectroscopy (FTIR), thermogravimetric/differential scanning calorimetry (TGA/DSC), and water contact angle (WCA) analysis, was employed to evaluate the biodegradation behavior of polyester fibers. Cross-analysis of mass loss, surface morphology, molecular weight reduction, and degradation products suggests a surface erosion-dominated degradation process, accompanied by ester-bond hydrolysis and preferential degradation of amorphous regions. FTIR, TGA/DSC, and WCA analyses further reflected chemical, thermal, and surface property changes induced by biodegradation rather than directly defining the degradation mechanism. The findings highlight the capacity of mesophilic Bacillus species to partially depolymerize polyester fibers under mild environmental conditions, providing strain resources and mechanistic insight for developing low-energy bioprocesses for polyester fiber waste management. Full article
(This article belongs to the Section Microbial Biotechnology)
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37 pages, 3889 KB  
Article
Influence of Layer Thickness and Extrusion Temperature on the Mechanical Behavior of PLA–Flax TPMS Sandwich Structures Fabricated via Fused Filament Fabrication
by Gabriele Marabello, Mohamed Chairi, Mariasofia Parisi and Guido Di Bella
Materials 2025, 18(23), 5356; https://doi.org/10.3390/ma18235356 - 27 Nov 2025
Cited by 1 | Viewed by 831
Abstract
Triply periodic minimal surface (TPMS) sandwich structures made from PLA, reinforced with flax fibers, offer a bio-based approach to lightweight design, but their performance is sensitive to material-extrusion parameters. This study investigates the combined effects of layer height (0.16, 0.24, and 0.28 mm) [...] Read more.
Triply periodic minimal surface (TPMS) sandwich structures made from PLA, reinforced with flax fibers, offer a bio-based approach to lightweight design, but their performance is sensitive to material-extrusion parameters. This study investigates the combined effects of layer height (0.16, 0.24, and 0.28 mm) and extrusion temperature (200, 220 °C) on the flexural behavior of gyroid-core PLA–flax sandwiches. Six parameter combinations were fabricated by fused filament fabrication and tested in three-point bending to obtain flexural strength and strain at failure. Post-fracture optical microscopy related mesostructure and failure mechanisms to macroscopic response. The highest strength (≈23 MPa) was found at 0.28 mm/200 °C, while the greatest strain at failure (≈0.06 mm/mm) occurred at 0.16 mm/200 °C. Two-factor ANOVA showed the significant main and interaction effects of temperature and layer height on both metrics. Fractography revealed a transition from interfacial delamination at lower temperatures and thinner layers to a more localized, cohesive rupture as interlayer bonding improved with higher temperature and thicker layers. Complementary compression tests revealed a core-dominated cellular collapse, with first-collapse stresses ranging from 6.3 to 8.2 MPa and a significant dependence on layer height and temperature (ANOVA). A gate-to-gate sustainability assessment indicated that layer height dominates printing time, energy demand, and CO2 emissions, with 0.28 mm minimizing energy per unit property. Measured part masses were 4–6% below slicer predictions, consistent with typical FFF porosity. The results provide TPMS-specific process windows that balance mechanical performance and energy efficiency for PLA–flax sandwiches. Full article
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21 pages, 1756 KB  
Review
Harnessing Microbial Consortia for Efficient Keratinous Biomass Biotransformation
by Nonso E. Nnolim and Uchechukwu U. Nwodo
Int. J. Mol. Sci. 2025, 26(20), 9898; https://doi.org/10.3390/ijms26209898 - 11 Oct 2025
Viewed by 1088
Abstract
Microorganisms exhibit metabolic versatility, which enables their multifaceted application, including in pollutant detoxification, waste recycling, and environmental restoration. Agricultural processing generates substantial byproducts rich in carbon, nitrogen, and sulfur, which require proper handling to mitigate ecological challenges and reduce carbon footprints. The generation [...] Read more.
Microorganisms exhibit metabolic versatility, which enables their multifaceted application, including in pollutant detoxification, waste recycling, and environmental restoration. Agricultural processing generates substantial byproducts rich in carbon, nitrogen, and sulfur, which require proper handling to mitigate ecological challenges and reduce carbon footprints. The generation of recalcitrant keratinous biomass and its slow degradation in the environment have prompted technological interventions for sustainable solutions. Fundamentally, chemical, thermal and mechanical processing methods have been utilized in managing keratinous waste. These approaches are not only energy-intensive but also yield low-quality products and exacerbate environmental challenges. Multidimensional research on the microbial-assisted conversion of keratinous waste into valuable products, which aligns with circular economy principles, is underway. The biodegradation of keratinous resources has predominantly employed culturable single microbial strains; however, few studies have recently investigated microbial consortia as a promising strategy. The use of microbial consortia leverages the high cultural stability and complementary metabolic pathways of microbes to achieve excellent keratin biodegradation. Therefore, this study examined the latest advancements in transforming keratinous waste into high-quality protein hydrolysates using microbial strains. It detailed various types of microbial consortia and their roles in the valorization of keratinous biomass, while highlighting some knowledge gaps for future studies. The study also explored the role of ancillary microbial enzymes in facilitating the conversion of keratinous biomass into value-added products. Full article
(This article belongs to the Special Issue Advanced Research on Enzymes in Biocatalysis)
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27 pages, 9187 KB  
Article
Comparative Analysis of PV and Hybrid PV–Wind Supply for a Smart Building with Water-Purification Station in Morocco
by Oumaima Ait Omar, Oumaima Choukai, Wilian Guamán, Hassan El Fadil, Ahmed Ait Errouhi and Kaoutar Ait Chaoui
Sustainability 2025, 17(19), 8604; https://doi.org/10.3390/su17198604 - 25 Sep 2025
Cited by 1 | Viewed by 1245
Abstract
Water and energy are strongly intertwined, especially in wastewater treatment plants (WWTPs) whose electrical loads can strain local grids. This work evaluates the technical, economic, and environmental feasibility of powering the WWTP attached to the smart building of Ibn Tofail University (Morocco) with [...] Read more.
Water and energy are strongly intertwined, especially in wastewater treatment plants (WWTPs) whose electrical loads can strain local grids. This work evaluates the technical, economic, and environmental feasibility of powering the WWTP attached to the smart building of Ibn Tofail University (Morocco) with building-integrated photovoltaics (PV) and a complementary wind turbine. Using the HOMER Pro optimizer, two configurations were compared: (i) stand-alone PV and (ii) a hybrid PV/wind system. The hybrid design raises the renewable energy fraction from 8.5% to 17.9%, cutting annual grid purchases by 8% and avoiding 47.9 t CO2 yr−1. The levelized cost of electricity decreases from 1.08 to 0.97 MAD kWh−1 (≈0.11 to 0.10 USD kWh−1), while the net present cost drops by 6%. Sensitivity analyses confirm robustness under grid electricity tariff and load-growth uncertainties. These results demonstrate that modest wind additions can double the renewable share and improve economics, offering a replicable pathway for WWTPs and smart buildings across the MENA region. Full article
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19 pages, 4815 KB  
Article
Strain Sensor-Based Fatigue Prediction for Hydraulic Turbine Governor Servomotor in Complementary Energy Systems
by Hong Hua, Zhizhong Zhang, Xiaobing Liu and Wanquan Deng
Sensors 2025, 25(18), 5860; https://doi.org/10.3390/s25185860 - 19 Sep 2025
Cited by 1 | Viewed by 825
Abstract
Hydraulic turbine governor servomotors in wind solar hydro complementary energy systems face significant fatigue failure challenges due to high-frequency regulation. This study develops an intelligent fatigue monitoring and prediction system based on strain sensors, specifically designed for the frequent regulation requirements of complementary [...] Read more.
Hydraulic turbine governor servomotors in wind solar hydro complementary energy systems face significant fatigue failure challenges due to high-frequency regulation. This study develops an intelligent fatigue monitoring and prediction system based on strain sensors, specifically designed for the frequent regulation requirements of complementary systems. A multi-point monitoring network was constructed using resistive strain sensors, integrated with temperature and vibration sensors for multimodal data fusion. Field validation was conducted at an 18.56 MW hydroelectric unit, covering guide vane opening ranges from 13% to 63%, with system response time <1 ms and a signal-to-noise ratio of 65 dB. A simulation model combining sensor measurements with finite element simulation was established through fine-mesh modeling to identify critical fatigue locations. The finite element analysis results show excellent agreement with experimental measurements (error < 8%), validating the simulation model approach. The fork head was identified as the critical component with a stress concentration factor of 3.4, maximum stress of 51.7 MPa, and predicted fatigue life of 1.2 × 106 cycles (12–16 years). The cylindrical pin shows a maximum shear stress of 36.1 MPa, with fatigue life of 3.8 × 106 cycles (16–20 years). Monte Carlo reliability analysis indicates a system reliability of 51.2% over 20 years. This work provides an effective technical solution for the predictive maintenance and digital operation of wind solar hydro complementary systems. Full article
(This article belongs to the Section Fault Diagnosis & Sensors)
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34 pages, 11344 KB  
Article
New Nanobioceramics Based on Hydroxyapatite for Biomedical Applications: Stability and Properties
by Carmen Steluta Ciobanu, Daniela Predoi, Simona Liliana Iconaru, Catalin Constantin Negrila, Damien Leduc, Liliana Ghegoiu, Coralia Bleotu, Mounsif Ech Cherif El Kettani, Roxana Trusca, Philippe Zelmar and Mihai Valentin Predoi
Nanomaterials 2025, 15(3), 224; https://doi.org/10.3390/nano15030224 - 30 Jan 2025
Cited by 4 | Viewed by 2498
Abstract
In this work, we report for the first time the development and complex characterization of new bioceramics based on hydroxyapatite (HAp, Ca10(PO4)6(OH)2). On the other hand, the lyophilization process was used for the first time [...] Read more.
In this work, we report for the first time the development and complex characterization of new bioceramics based on hydroxyapatite (HAp, Ca10(PO4)6(OH)2). On the other hand, the lyophilization process was used for the first time in this research. The samples were obtained by a modified coprecipitation method and were dried by lyophilization (lyophilized hydroxyapatite (HApLF) and lyophilized zinc-doped hydroxyapatite (5ZnHApLF)). Valuable information about the HApLF and 5ZnHApLF stability was obtained through nondestructive ultrasound measurements. The X-ray diffraction (XRD) studies revealed the phase and the effects of the incorporation of Zn ions into the HAp structure. The chemical composition of the samples was evaluated by energy dispersive X-ray analysis (EDS) and X-ray photoelectron spectroscopy (XPS). Information about the functional groups present in the HApLF and 5ZnHApLF was obtained using Fourier Transform Infrared Spectroscopy (FTIR) studies. The morphology of HApLF and 5ZnHApLF pellets was observed by scanning electron microscopy (SEM). The surface topography of HApLF and 5ZnHApLF pellets was studied with the aid of atomic force microscopy (AFM). Details regarding the roughness of the samples were also obtained using AFM topographies and SEM images. A complementary study was also carried out on a larger analysis surface using a Scanning Acoustic Microscope (SAM). The SAM was used for the first time to analyze the surface of HAp and 5ZnHAp pellets. The biological properties of the HApLF and 5ZnHApLF pellets was investigated with the aid of MG63 and human gingival fibroblasts (HGF-1) cell lines. The results of the cell viability assay highlighted that both the HApLF and 5ZnHApLF pellets exhibited good biological activity. Moreover, SEM and AFM studies were conducted in order to emphasize the development of MG63 and HGF-1 cells on the pellet’s surface. Both SEM and AFM images depicted that the pellets’ surface favored the cell attachment and development of MG63 and HGF-1 cells. Furthermore, the antimicrobial properties of the HApLF and 5ZnHApLF were evaluated against Escherichia coli ATCC 25922, Staphylococcus aureus ATCC 25923, and Candida albicans ATCC 10231. The results of the antimicrobial assays highlighted that the 5ZnHApLF exhibited a strong antimicrobial activity against the tested microbial strains. The results of the biological assays suggested that the samples show great potential for being used in the development of novel materials for biomedical applications. Full article
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14 pages, 5787 KB  
Article
Theoretical Analysis of GeSn Quantum Dots for Photodetection Applications
by Pin-Hao Lin, Soumava Ghosh and Guo-En Chang
Sensors 2024, 24(4), 1263; https://doi.org/10.3390/s24041263 - 16 Feb 2024
Cited by 4 | Viewed by 2494
Abstract
GeSn alloys have recently emerged as complementary metal–oxide–semiconductor (CMOS)-compatible materials for optoelectronic applications. Although various photonic devices based on GeSn thin films have been developed, low-dimensional GeSn quantum structures with improved efficiencies hold great promise for optoelectronic applications. This study theoretically analyses Ge-capped [...] Read more.
GeSn alloys have recently emerged as complementary metal–oxide–semiconductor (CMOS)-compatible materials for optoelectronic applications. Although various photonic devices based on GeSn thin films have been developed, low-dimensional GeSn quantum structures with improved efficiencies hold great promise for optoelectronic applications. This study theoretically analyses Ge-capped GeSn pyramid quantum dots (QDs) on Ge substrates to explore their potential for such applications. Theoretical models are presented to calculate the effects of the Sn content and the sizes of the GeSn QDs on the strain distributions caused by lattice mismatch, the band structures, transition energies, wavefunctions of confined electrons and holes, and transition probabilities. The bandgap energies of the GeSn QDs decrease with the increasing Sn content, leading to higher band offsets and improved carrier confinement, in addition to electron–hole wavefunction overlap. The GeSn QDs on the Ge substrate provide crucial type–I alignment, but with a limited band offset, thereby decreasing carrier confinement. However, the GeSn QDs on the Ge substrate show a direct bandgap at higher Sn compositions and exhibit a ground-state transition energy of ~0.8 eV, rendering this system suitable for applications in the telecommunication window (1550 nm). These results provide important insights into the practical feasibility of GeSn QD systems for optoelectronic applications. Full article
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20 pages, 10567 KB  
Article
Mesoscopic Analysis of Rounded and Hybrid Aggregates in Recycled Rubber Concrete
by Mahmoud M. A. Kamel, Yu Fu, Xiaowei Feng and Yijiang Peng
Materials 2023, 16(19), 6600; https://doi.org/10.3390/ma16196600 - 8 Oct 2023
Cited by 5 | Viewed by 2173
Abstract
Recycled rubber concrete (RRC), a sustainable building material, provides a solution to the environmental issues posed by rubber waste. This research introduces a sophisticated hybrid random aggregate model for RRC. The model is established by combining convex polygon aggregates and rounded rubber co-casting [...] Read more.
Recycled rubber concrete (RRC), a sustainable building material, provides a solution to the environmental issues posed by rubber waste. This research introduces a sophisticated hybrid random aggregate model for RRC. The model is established by combining convex polygon aggregates and rounded rubber co-casting schemes with supplemental tools developed in MATLAB and Fortran for processing. Numerical analyses, based on the base force element method (BFEM) of the complementary energy principle, are performed on RRC’s uniaxial tensile and compressive behaviors using the proposed aggregate models. This study identified the interfacial transition zone (ITZ) around the rubber as RRC’s weakest area. Here, cracks originate and progress to the aggregate, leading to widespread cracking. Primary cracks form perpendicular to the load under tension, whereas bifurcated cracks result from compression, echoing conventional concrete’s failure mechanisms. Additionally, the hybrid aggregate model outperformed the rounded aggregate model, exhibiting closer peak strengths and more accurate aggregate shapes. The method’s validity is supported by experimental findings, resulting In detailed stress–strain curves and damage contour diagrams. Full article
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11 pages, 1308 KB  
Article
Numerical Simulations of Space Charge Waves Amplification Using Negative Differential Conductance in Strained Si/SiGe at 4.2 K
by Abel Garcia-Barrientos, Natalia Nikolova, Lado Filipovic, Edmundo A. Gutierrez-D., Victoria Serrano, Sharon Macias-Velasquez and Sarai Zarate-Galvez
Crystals 2023, 13(9), 1398; https://doi.org/10.3390/cryst13091398 - 20 Sep 2023
Viewed by 1903
Abstract
This paper introduces a two-dimensional (2D) numerical simulation of the amplification of space charge waves using negative differential conductance in a typical MOS silicon–germanium (SiGe)-based field-effect transistors (FET) and complementary metal oxide semiconductor (CMOS) technology at 4.2 K. The hydrodynamic model of electron [...] Read more.
This paper introduces a two-dimensional (2D) numerical simulation of the amplification of space charge waves using negative differential conductance in a typical MOS silicon–germanium (SiGe)-based field-effect transistors (FET) and complementary metal oxide semiconductor (CMOS) technology at 4.2 K. The hydrodynamic model of electron transport was applied to describe the amplification of space charge waves in this nonlinear medium (i.e., the negative differential conductance). This phenomenon shows up in GaAs thin films at room temperature. However, this can be also observed in a strained Si/SiGe heterostructure at very low temperatures (T < 77 K) and at high electric fields (E > 10 KV/cm). The results show the amplification and non-linear interaction of space charge waves in a strained Si/SiGe heterostructure occurs for frequencies up to approximately 60 GHz at T = 1.3 K, 47 GHz at T = 4.2 K, and 40 GHz at T = 77 K. The variation of concentration and electric field in the Z and Y directions are calculated at 4.2 K. The electric field in the Z direction is greater than in the Y direction. This is due to the fact that this is the direction of electron motion. In addition to deep space applications, these types of devices have potential uses in terrestrial applications which include magnetic levitation transportation systems, medical diagnostics, cryogenic instrumentation, and superconducting magnetic energy storage systems. Full article
(This article belongs to the Special Issue Semiconductor Materials and Devices)
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15 pages, 5351 KB  
Article
Optimal Plastic Reliable Design of Reinforced Concrete Beams Considering Steel Bars Volume Probability
by Sarah Khaleel Ibrahim and Majid Movahedi Rad
Mathematics 2023, 11(10), 2349; https://doi.org/10.3390/math11102349 - 18 May 2023
Cited by 2 | Viewed by 1739
Abstract
This paper aims to investigate the plastic response of reinforced concrete tapered beams when subjected to random steel reinforcement volumes, using both deterministic and probabilistic analyses, with the complementary strain energy as a boundary in the first case, and the reliability index as [...] Read more.
This paper aims to investigate the plastic response of reinforced concrete tapered beams when subjected to random steel reinforcement volumes, using both deterministic and probabilistic analyses, with the complementary strain energy as a boundary in the first case, and the reliability index as a boundary in the second. The first step in this study was to use a previously studied model and perform a deterministic analysis, assuming that the complementary strain energy is a limiting factor and controller of the plastic behaviour. Next, a probabilistic analysis is applied, with the reliability index as a limitation. At the same time, the volume of the reinforcement steel used, and the complementary strain energy were treated as probabilistic variables with mean values and specific standard deviations. This novel method highlighted the plastic behaviour limiting procedure and provided results that highlighted the nature of the model’s changed behaviour when the complementary strain energy was controlled and when applying probabilistic properties with reliability index limitation. Full article
(This article belongs to the Special Issue Model and Simulation in Structural Engineering)
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19 pages, 21351 KB  
Article
Optimal Elasto-Plastic Analysis of Prestressed Concrete Beams by Applying Residual Plastic Deformation Limitations
by Sarah Khaleel Ibrahim and Majid Movahedi Rad
Sustainability 2023, 15(7), 5742; https://doi.org/10.3390/su15075742 - 24 Mar 2023
Cited by 2 | Viewed by 2336
Abstract
This work introduces elasto-plastic analysis of prestressed reinforced concrete beams under different prestressing conditions by limiting the residual plastic behaviour inside the steel bars using complementary strain energy. A non-linear optimal method was used to limit residual plastic deformations in steel bars, including [...] Read more.
This work introduces elasto-plastic analysis of prestressed reinforced concrete beams under different prestressing conditions by limiting the residual plastic behaviour inside the steel bars using complementary strain energy. A non-linear optimal method was used to limit residual plastic deformations in steel bars, including prestressed tendons, used to reinforce beams from two previous research investigations. This was considered by using an optimization approach with an objective function to find the maximum loading while applying constraints on the complementary strain energy of residual internal forces in steel elements to control residual plastic deformations. Thus, an elasto-plastic optimization programme was linked to models simulated by ABAQUS, as concrete was calibrated by the concrete damage plasticity (CDP) model. Some variables were considered regarding the force applied inside prestressed tendons and the number of tendons used inside the models. Thus, limits on complementary strain energy affected load values and model damage where an increase in the permissible strain energy value leads to an increase in the corresponding loading values produced; thus, this produces a higher stress intensity in steel and tension-damaged areas in concrete. Based on these data, many comparisons have been made to determine when beams behaved elastically and how they turned into plastic. Full article
(This article belongs to the Special Issue Structural Engineering Simulation and Optimization for Sustainability)
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25 pages, 3853 KB  
Article
Unravelling the Mechanism and Governing Factors in Lewis Acid and Non-Covalent Diels–Alder Catalysis: Different Perspectives
by Lise Vermeersch, Frank De Proft, Vicky Faulkner and Freija De Vleeschouwer
Int. J. Mol. Sci. 2023, 24(5), 4938; https://doi.org/10.3390/ijms24054938 - 3 Mar 2023
Cited by 4 | Viewed by 3652
Abstract
In the current literature, many non-covalent interaction (NCI) donors have been proposed that can potentially catalyze Diels-Alder (DA) reactions. In this study, a detailed analysis of the governing factors in Lewis acid and non-covalent catalysis of three types of DA reactions was carried [...] Read more.
In the current literature, many non-covalent interaction (NCI) donors have been proposed that can potentially catalyze Diels-Alder (DA) reactions. In this study, a detailed analysis of the governing factors in Lewis acid and non-covalent catalysis of three types of DA reactions was carried out, for which we selected a set of hydrogen-, halogen-, chalcogen-, and pnictogen-bond donors. We found that the more stable the NCI donor–dienophile complex, the larger the reduction in DA activation energy. We also showed that for active catalysts, a significant part of the stabilization was caused by orbital interactions, though electrostatic interactions dominated. Traditionally, DA catalysis was attributed to improved orbital interactions between the diene and dienophile. Recently, Vermeeren and co-workers applied the activation strain model (ASM) of reactivity, combined with the Ziegler-Rauk-type energy decomposition analysis (EDA), to catalyzed DA reactions in which energy contributions for the uncatalyzed and catalyzed reaction were compared at a consistent geometry. They concluded that reduced Pauli repulsion energy, and not enhanced orbital interaction energy, was responsible for the catalysis. However, when the degree of asynchronicity of the reaction is altered to a large extent, as is the case for our studied hetero-DA reactions, the ASM should be employed with caution. We therefore proposed an alternative and complementary approach, in which EDA values for the catalyzed transition-state geometry, with the catalyst present or deleted, can be compared one to one, directly measuring the effect of the catalyst on the physical factors governing the DA catalysis. We discovered that enhanced orbital interactions are often the main driver for catalysis and that Pauli repulsion plays a varying role. Full article
(This article belongs to the Special Issue Recent Advances in Hydrogen Bonding)
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15 pages, 8245 KB  
Article
Limited Optimal Plastic Behavior of RC Beams Strengthened by Carbon Fiber Polymers Using Reliability-Based Design
by Sarah Khaleel Ibrahim and Majid Movahedi Rad
Polymers 2023, 15(3), 569; https://doi.org/10.3390/polym15030569 - 22 Jan 2023
Cited by 34 | Viewed by 2516
Abstract
The plastic behavior of strengthened haunched beams utilizing carbon fiber-reinforced polymers (CFRP) was investigated using a probabilistic design that took into account random concrete properties, CFRP properties, and complementary strain energy values, with the reliability index serving as a limiting index, as the [...] Read more.
The plastic behavior of strengthened haunched beams utilizing carbon fiber-reinforced polymers (CFRP) was investigated using a probabilistic design that took into account random concrete properties, CFRP properties, and complementary strain energy values, with the reliability index serving as a limiting index, as the proposed method considers a novel method that deals with probabilistic parameters for models with limited plastic behavior designed based on the reliability index. The data used in this research were gathered and evaluated in a recent study on simply supported haunched beams reinforced with carbon fiber-reinforced polymers. The purpose of this research was to use the reliability limitation index for simulated strengthened haunched beams by taking into account randomness in concrete and CFRP properties and the complementary strain energy value, which is considered a plastic behavior controller that provides an illustration of the damage amount within the reinforcement steel bars. The results indicate how randomness affects the behavior of the presented models, which are chosen to have different numbers of CFRP strips. The variable randomness affects load and deflection values where the reliability index value increases as the corresponding load value decrease, reflecting the increased probability of failure in models subjected to higher loading conditions, while tension concrete damage percentages are reflected in the damage pattern presented in the results, showing that as the produced load increases, so does the damage intensity. It is also obvious that the reliability index served as a limitation index while taking concrete characteristics and complementary strain energy as random variables. Full article
(This article belongs to the Special Issue Polymer Fiber and Nanowire Reinforced Materials)
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18 pages, 14503 KB  
Article
Squalene Monooxygenase Gene SsCI80130 Regulates Sporisorium scitamineum Mating/Filamentation and Pathogenicity
by Yichang Cai, Yi Zhang, Han Bao, Jiaoyun Chen, Jianwen Chen and Wankuan Shen
J. Fungi 2022, 8(5), 470; https://doi.org/10.3390/jof8050470 - 30 Apr 2022
Cited by 7 | Viewed by 3031
Abstract
Sugarcane is an important sugar crop and energy crop worldwide. Sugarcane smut caused by Sporisorium scitamineum is a serious fungal disease that occurs worldwide, seriously affecting the yield and quality of sugarcane. It is essential to reveal the molecular pathogenesis of S. scitamineum [...] Read more.
Sugarcane is an important sugar crop and energy crop worldwide. Sugarcane smut caused by Sporisorium scitamineum is a serious fungal disease that occurs worldwide, seriously affecting the yield and quality of sugarcane. It is essential to reveal the molecular pathogenesis of S. scitamineum to explore a new control strategy of sugarcane smut. Based on transcriptome sequencing data of two S. scitamineum strains Ss16 and Ss47, each with a different pathogenicity, our laboratory screened out the SsCI80130 gene predicted to encode squalene monooxygenase. In this study, we obtained the knockout mutants (ΔSs80130+ and ΔSs80130) and complementary mutants (COM80130+ and COM80130) of this gene by the polyethylene glycol-mediated (PEG-mediated) protoplast transformation technology, and then performed a functional analysis of the gene. The results showed that the deletion of the SsCI80130 gene resulted in the increased content of squalene (substrate for squalene monooxygenase) and decreased content of ergosterol (the final product of the ergosterol synthesis pathway) in S. scitamineum. Meanwhile, the sporidial growth rate of the knockout mutants was significantly slower than that of the wild type and complementary mutants; under cell-wall stress or oxidative stress, the growth of the knockout mutants was significantly inhibited. In addition, the sexual mating ability and pathogenicity of knockout mutants were significantly weakened, while the sexual mating ability could be restored by adding exogenous small-molecular signal substance cAMP (cyclic adenosine monophosphate) or tryptophol. It is speculated that the SsCI80130 gene was involved in the ergosterol biosynthesis in S. scitamineum and played an important role in the sporidial growth, stress response to different abiotic stresses (including cell wall stress and oxidative stress), sexual mating/filamentation and pathogenicity. Moreover, the SsCI80130 gene may affect the sexual mating and pathogenicity of S. scitamineum by regulating the ergosterol synthesis and the synthesis of the small-molecular signal substance cAMP or tryptophol required for sexual mating. This study reveals for the first time that the gene encoding squalene monooxygenase is involved in regulating the sexual mating and pathogenicity of S. scitamineum, providing a basis for the molecular pathogenic mechanism of S. scitamineum. Full article
(This article belongs to the Special Issue Smut Fungi 2.0)
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