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Search Results (4,018)

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19 pages, 6218 KiB  
Article
Quantitative Relationship Between Electrical Resistivity and Water Content in Unsaturated Loess: Theoretical Model and ERT Imaging Verification
by Hu Zeng, Qianli Zhang, Cui Du, Jie Liu and Yilin Li
Geosciences 2025, 15(8), 302; https://doi.org/10.3390/geosciences15080302 - 5 Aug 2025
Abstract
As a typical porous medium, unsaturated loess demonstrates critical hydro-mechanical coupling properties that fundamentally influence geohazard mitigation, groundwater resource evaluation, and foundation stability in geotechnical engineering. This investigation develops a novel theoretical framework to overcome the limitations of existing models in converting electrical [...] Read more.
As a typical porous medium, unsaturated loess demonstrates critical hydro-mechanical coupling properties that fundamentally influence geohazard mitigation, groundwater resource evaluation, and foundation stability in geotechnical engineering. This investigation develops a novel theoretical framework to overcome the limitations of existing models in converting electrical resistivity tomography (ERT) profiles into water content distributions for unsaturated loess through quantitative inversion modeling. Systematic laboratory investigations on remolded loess specimens with controlled density and water content conditions revealed distinct resistivity–water interaction mechanisms. A characteristic two-stage decay pattern was identified: resistivity exhibited an exponential decrease from 420 Ω·m (water saturation (Sw = 10%)) to 90 Ω·m (Sw = 40%), followed by asymptotic stabilization at Sw ≥ 40%. The derived quantitative correlation provides a robust mathematical basis for water content profile inversion. Field validation through integrated ERT and borehole data demonstrated exceptional predictive accuracy in shallow strata (<20 m depth), achieving mean absolute errors of <5%. However, inversion reliability decreased with depth (>20 m), primarily attributed to density-dependent charge transport mechanisms. This underscores the necessity of incorporating coupled thermo-hydro-mechanical processes for deep-layer characterization. This study provides a robust framework for engineering applications of ERT in loess terrains, offering significant advancements in geotechnical monitoring and geohazard prevention. Full article
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21 pages, 3283 KiB  
Article
Atypical Pressure Dependent Structural Phonon and Thermodynamic Characteristics of Zinc Blende BeO
by Devki N. Talwar and Piotr Becla
Materials 2025, 18(15), 3671; https://doi.org/10.3390/ma18153671 - 5 Aug 2025
Abstract
Under normal conditions, the novel zinc blende beryllium oxide (zb BeO) exhibits in a metastable crystalline phase, which is less stable than its wurtzite counterpart. Ultrathin zb BeO epifilms have recently gained significant interest to create a wide range of advanced high-resolution, high-frequency, [...] Read more.
Under normal conditions, the novel zinc blende beryllium oxide (zb BeO) exhibits in a metastable crystalline phase, which is less stable than its wurtzite counterpart. Ultrathin zb BeO epifilms have recently gained significant interest to create a wide range of advanced high-resolution, high-frequency, flexible, transparent, nano-electronic and nanophotonic modules. BeO-based ultraviolet photodetectors and biosensors are playing important roles in providing safety and efficiency to nuclear reactors for their optimum operations. In thermal management, BeO epifilms have also been used for many high-tech devices including medical equipment. Phonon characteristics of zb BeO at ambient and high-pressure P ≠ 0 GPa are required in the development of electronics that demand enhanced heat dissipation for improving heat sink performance to lower the operating temperature. Here, we have reported methodical simulations to comprehend P-dependent structural, phonon and thermodynamical properties by using a realistic rigid-ion model (RIM). Unlike zb ZnO, the study of the Grüneisen parameter γ(T) and thermal expansion coefficient α(T) in zb BeO has revealed atypical behavior. Possible reasons for such peculiar trends are attributed to the combined effect of the short bond length and strong localization of electron charge close to the small core size Be atom in BeO. Results of RIM calculations are compared/contrasted against the limited experimental and first-principle data. Full article
(This article belongs to the Special Issue The Heat Equation: The Theoretical Basis for Materials Processing)
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17 pages, 3581 KiB  
Article
Safety Equipment Planning Through Experimental Analysis of Hydrogen Leakage and Ventilation in Enclosed Spaces
by Hee-La Jang, Hyeon-Seok Seo, Hong-Cheol Shin and In-Ju Hwang
Sustainability 2025, 17(15), 7070; https://doi.org/10.3390/su17157070 - 4 Aug 2025
Abstract
In South Korea, securing ground space for installing hydrogen refueling stations in urban areas is challenging due to limited ground space and high-density development. Safety concerns for hydrogen systems in enclosed urban environments also require careful consideration. To address this issue, this study [...] Read more.
In South Korea, securing ground space for installing hydrogen refueling stations in urban areas is challenging due to limited ground space and high-density development. Safety concerns for hydrogen systems in enclosed urban environments also require careful consideration. To address this issue, this study explored a method of undergrounding hydrogen infrastructure as a solution for urban hydrogen charging stations. This study examined the characteristics of hydrogen diffusion and concentration reduction under leakage conditions within a confined hydrogen infrastructure, focusing on key safety systems, including emergency shut-off valves (ESVs) and ventilation fans. We discovered that the ESV reduced hydrogen concentration by over 80%. Installing two or more ventilation fans arranged horizontally improves airflow and enhances ventilation efficiency. Moreover, increasing the number of fans reduces stagnant zones within the space, effectively lowering the average hydrogen concentration. Full article
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10 pages, 3553 KiB  
Article
A Trench Heterojunction Diode-Integrated 4H-SiC LDMOS with Enhanced Reverse Recovery Characteristics
by Yanjuan Liu, Fangfei Bai and Junpeng Fang
Micromachines 2025, 16(8), 909; https://doi.org/10.3390/mi16080909 (registering DOI) - 4 Aug 2025
Abstract
In this paper, a novel 4H-SiC LDMOS structure with a trench heterojunction in the source (referred as to THD-LDMOS) is proposed and investigated for the first time, to enhance the reverse recovery performance of its parasitic diode. Compared with 4H-SiC, silicon has a [...] Read more.
In this paper, a novel 4H-SiC LDMOS structure with a trench heterojunction in the source (referred as to THD-LDMOS) is proposed and investigated for the first time, to enhance the reverse recovery performance of its parasitic diode. Compared with 4H-SiC, silicon has a smaller band energy, which results in a lower built-in potential for the junction formed by P+ polysilicon and a 4N-SiC N-drift region. A trench P+ polysilicon is introduced in the source side, forming a heterojunction with the N-drift region, and this heterojunction is unipolar and connected in parallel with the body PiN diode. When the LDMOS operates as a freewheeling diode, the trench heterojunction conducts first, preventing the parasitic PiN from turning on and thereby significantly reducing the number of carriers in the N-drift region. Consequently, THD-LDMOS exhibits superior reverse recovery characteristics. The simulation results indicate that the reverse recovery peak current and reverse recovery charge of THD-LDMOS are reduced by 55.5% and 77.6%, respectively, while the other basic electrical characteristics remains unaffected. Full article
(This article belongs to the Special Issue Advanced Wide Bandgap Semiconductor Materials and Devices)
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16 pages, 5548 KiB  
Article
A State-of-Charge-Frequency Control Strategy for Grid-Forming Battery Energy Storage Systems in Black Start
by Yunuo Yuan and Yongheng Yang
Batteries 2025, 11(8), 296; https://doi.org/10.3390/batteries11080296 - 4 Aug 2025
Abstract
As the penetration of intermittent renewable energy sources continues to increase, ensuring reliable power system and frequency stability is of importance. Battery energy storage systems (BESSs) have emerged as an important solution to mitigate these challenges by providing essential grid support services. In [...] Read more.
As the penetration of intermittent renewable energy sources continues to increase, ensuring reliable power system and frequency stability is of importance. Battery energy storage systems (BESSs) have emerged as an important solution to mitigate these challenges by providing essential grid support services. In this context, a state-of-charge (SOC)-frequency control strategy for grid-forming BESSs is proposed to enhance their role in stabilizing grid frequency and improving overall system performance. In the system, the DC-link capacitor is regulated to maintain the angular frequency through a matching control scheme, emulating the characteristics of the rotor dynamics of a synchronous generator (SG). Thereby, the active power control is implemented in the control of the DC/DC converter to further regulate the grid frequency. More specifically, the relationship between the active power and the frequency is established through the SOC of the battery. In addition, owing to the inevitable presence of differential operators in the control loop, a high-gain observer (HGO) is employed, and the corresponding parameter design of the proposed method is elaborated. The proposed strategy simultaneously achieves frequency regulation and implicit energy management by autonomously balancing power output with available battery capacity, demonstrating a novel dual benefit for sustainable grid operation. To verify the effectiveness of the proposed control strategy, a 0.5-Hz frequency change and a 10% power change are carried out through simulations and also on a hardware-in-the-loop (HIL) platform. Full article
(This article belongs to the Section Battery Modelling, Simulation, Management and Application)
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14 pages, 3666 KiB  
Review
Electrochemical (Bio) Sensors Based on Metal–Organic Framework Composites
by Ping Li, Ziyu Cui, Mengshuang Wang, Junxian Yang, Mingli Hu, Qiqing Cheng and Shi Wang
Electrochem 2025, 6(3), 28; https://doi.org/10.3390/electrochem6030028 - 4 Aug 2025
Abstract
Metal–organic frameworks (MOFs) have characteristics such as a large specific surface area, distinct functional sites, and an adjustable pore size. However, the inherent low conductivity of MOFs significantly affects the charge transfer efficiency when they are used for electrocatalytic sensing. Combining MOFs with [...] Read more.
Metal–organic frameworks (MOFs) have characteristics such as a large specific surface area, distinct functional sites, and an adjustable pore size. However, the inherent low conductivity of MOFs significantly affects the charge transfer efficiency when they are used for electrocatalytic sensing. Combining MOFs with conductive materials can compensate for these deficiencies. For MOF/metal nanoparticle composites (e.g., composites with gold, silver, platinum, and bimetallic nanoparticles), the high electrical conductivity and catalytic activity of metal nanoparticles are utilized, and MOFs can inhibit the agglomeration of nanoparticles. MOF/carbon-based material composites integrate the high electrical conductivity and large specific surface area of carbon-based materials. MOF/conductive polymer composites offer good flexibility and tunability. MOF/multiple conductive material composites exhibit synergistic effects. Although MOF composites provide an ideal platform for electrocatalytic reactions, current research still suffers from several issues, including a lack of comparative studies, insufficient research on structure–property correlations, limited practical applications, and high synthesis costs. In the future, it is necessary to explore new synthetic pathways and seek; inexpensive alternative raw materials. Full article
(This article belongs to the Special Issue Feature Papers in Electrochemistry)
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11 pages, 919 KiB  
Article
Dye-Sensitized Solar Cells Application of TiO2 Using Spirulina and Chlorella Algae Extract
by Maria Vitória França Corrêa, Gideã Taques Tractz, Guilherme Arielo Rodrigues Maia, Hagata Emmanuely Slusarski Fonseca, Larissa Oliveira Berbel, Lucas José de Almeida and Everson do Prado Banczek
Colorants 2025, 4(3), 25; https://doi.org/10.3390/colorants4030025 - 4 Aug 2025
Abstract
The present study investigates dye-sensitized solar cells (DSSCs) incorporating natural extracts from the microalgae Spirulina and Chlorella as photosensitizers. TiO2-based electrodes were prepared and immersed in methanolic algae extracts for 24 and 48 h. UV–Vis spectroscopy revealed absorption peaks near 400 [...] Read more.
The present study investigates dye-sensitized solar cells (DSSCs) incorporating natural extracts from the microalgae Spirulina and Chlorella as photosensitizers. TiO2-based electrodes were prepared and immersed in methanolic algae extracts for 24 and 48 h. UV–Vis spectroscopy revealed absorption peaks near 400 nm and 650 nm, characteristic of chlorophyll. Electrochemical analyses, including photochronoamperometry and open-circuit potential, confirmed the photosensitivity and charge transfer capabilities of all systems. The cell sensitized with Chlorella after 48 h of immersion exhibited the highest energy conversion efficiency (0.0184% ± 0.0015), while Spirulina achieved 0.0105% ± 0.0349 after 24 h. Chlorella’s superior performance is attributed to its higher chlorophyll content and enhanced light absorption, facilitating more efficient electron injection and interaction with the TiO2 surface. Although the efficiency remains lower than that of conventional silicon-based solar cells, the results highlight the potential of natural colorants as sustainable and low-cost alternatives for photovoltaic applications. Nonetheless, further, improvements are required, particularly in dye stability and anchorage, to improve device performance. This research reinforces the viability of natural photosensitizers in DSSC technology and supports continued efforts to optimize their application. Full article
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17 pages, 5451 KiB  
Article
Study of Efficient and Clean Combustion of Diesel–Natural Gas Engine at High Loads with TAC-HCCI Combustion
by Min Zhang, Wenyu Gu, Zhi Jia and Wanhua Su
Energies 2025, 18(15), 4121; https://doi.org/10.3390/en18154121 - 3 Aug 2025
Viewed by 75
Abstract
This study proposes an innovative Thermodynamic Activity Controlled Homogeneous Charge Compression Ignition (TAC-HCCI) strategy for diesel–natural gas dual-fuel engines, aiming to achieve high thermal efficiency while maintaining low emissions. By employing numerical simulation methods, the effects of the intake pressure, intake temperature, EGR [...] Read more.
This study proposes an innovative Thermodynamic Activity Controlled Homogeneous Charge Compression Ignition (TAC-HCCI) strategy for diesel–natural gas dual-fuel engines, aiming to achieve high thermal efficiency while maintaining low emissions. By employing numerical simulation methods, the effects of the intake pressure, intake temperature, EGR rate, intake valve closing timing, diesel injection timing, diesel injection pressure, and diesel injection quantity on engine combustion, energy distribution, and emission characteristics were systematically investigated. Through a comprehensive analysis of optimized operating conditions, a high-efficiency and low-emission TAC-HCCI combustion technology for dual-fuel engines was developed. The core mechanism of TAC-HCCI combustion control was elucidated through an analysis of the equivalence ratio and temperature distribution of the in-cylinder mixture. The results indicate that under the constraints of PCP ≤ 30 ± 1 MPa and RI ≤ 5 ± 0.5 MW/m2, the TAC-HCCI technology achieves a gross indicated mean effective pressure (IMEPg) of 24.0 bar, a gross indicated thermal efficiency (ITEg) of up to 52.0%, and indicated specific NOx emissions (ISNOx) as low as 1.0 g/kW∙h. To achieve low combustion loss, reduced heat transfer loss, and high thermal efficiency, it is essential to ensure the complete combustion of the mixture while maintaining low combustion temperatures. Moreover, a reduced diesel injection quantity combined with a high injection pressure can effectively suppress NOx emissions. Full article
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17 pages, 2085 KiB  
Article
Identification Method of Weak Nodes in Distributed Photovoltaic Distribution Networks for Electric Vehicle Charging Station Planning
by Xiaoxing Lu, Xiaolong Xiao, Jian Liu, Ning Guo, Lu Liang and Jiacheng Li
World Electr. Veh. J. 2025, 16(8), 433; https://doi.org/10.3390/wevj16080433 - 2 Aug 2025
Viewed by 185
Abstract
With the large-scale integration of high-penetration distributed photovoltaic (DPV) into distribution networks, its output volatility and reverse power flow characteristics are prone to causing voltage violations, necessitating the accurate identification of weak nodes to enhance operational reliability. This paper investigates the definition, quantification [...] Read more.
With the large-scale integration of high-penetration distributed photovoltaic (DPV) into distribution networks, its output volatility and reverse power flow characteristics are prone to causing voltage violations, necessitating the accurate identification of weak nodes to enhance operational reliability. This paper investigates the definition, quantification criteria, and multi-indicator comprehensive determination methods for weak nodes in distribution networks. A multi-criteria assessment method integrating voltage deviation rate, sensitivity analysis, and power margin has been proposed. This method quantifies the node disturbance resistance and comprehensively evaluates the vulnerability of voltage stability. Simulation validation based on the IEEE 33-node system demonstrates that the proposed method can effectively identify the distribution patterns of weak nodes under different penetration levels (20~80%) and varying numbers of DPV access points (single-point to multi-point distributed access scenarios). The study reveals the impact of increased penetration and dispersed access locations on the migration characteristics of weak nodes. The research findings provide a theoretical basis for the planning of distribution networks with high-penetration DPV, offering valuable insights for optimizing the siting of volatile loads such as electric vehicle (EV) charging stations while considering both grid safety and the demand for distributed energy accommodation. Full article
(This article belongs to the Special Issue Fast-Charging Station for Electric Vehicles: Challenges and Issues)
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31 pages, 2458 KiB  
Article
Control Range and Power Efficiency of Multiphase Cage Induction Generators Operating Alone at a Varying Speed on a Direct Current Load
by Piotr Drozdowski
Energies 2025, 18(15), 4108; https://doi.org/10.3390/en18154108 - 2 Aug 2025
Viewed by 125
Abstract
The aim of the article is to determine the control range of a multiphase squirrel cage induction generator with more than three stator phases, operating in a wide range of driving speeds. The generator produces an output DC voltage using a multiphase converter [...] Read more.
The aim of the article is to determine the control range of a multiphase squirrel cage induction generator with more than three stator phases, operating in a wide range of driving speeds. The generator produces an output DC voltage using a multiphase converter operating as a PWM rectifier. The entire speed range is divided into intervals in which the sequence of stator phase voltages and, in effect, the number of pole pairs, is changed. In each interval, the output voltage is regulated by the frequency and amplitude of the stator voltages causing the highest possible power efficiency of the generator. The system can be scalar controlled or regulated using field orientation. Generator characteristics are calculated based on the set of steady-state equations derived from differential equations describing the multiphase induction machine. The calculation results are compared with simulations and with the steady-state measurement of the vector-controlled nine-phase generator. Recognizing the reliability of the obtained results, calculations are performed for a twelve-phase generator, obtaining satisfactory efficiency from 70% to 85% in the generator speed range from 0.2 to 1.0 of the assumed reference speed of 314 rad/s. The generator producing DC voltage can charge an electrical energy storage system or can be used directly to provide electrical power. This solution is not patented. Full article
(This article belongs to the Special Issue Advanced Technologies for Electrified Transportation and Robotics)
19 pages, 1160 KiB  
Article
Multi-User Satisfaction-Driven Bi-Level Optimization of Electric Vehicle Charging Strategies
by Boyin Chen, Jiangjiao Xu and Dongdong Li
Energies 2025, 18(15), 4097; https://doi.org/10.3390/en18154097 - 1 Aug 2025
Viewed by 180
Abstract
The accelerating integration of electric vehicles (EVs) into contemporary transportation infrastructure has underscored significant limitations in traditional charging paradigms, particularly in accommodating heterogeneous user requirements within dynamic operational environments. This study presents a differentiated optimization framework for EV charging strategies through the systematic [...] Read more.
The accelerating integration of electric vehicles (EVs) into contemporary transportation infrastructure has underscored significant limitations in traditional charging paradigms, particularly in accommodating heterogeneous user requirements within dynamic operational environments. This study presents a differentiated optimization framework for EV charging strategies through the systematic classification of user types. A multidimensional decision-making environment is established for three representative user categories—residential, commercial, and industrial—by synthesizing time-variant electricity pricing models with dynamic carbon emission pricing mechanisms. A bi-level optimization architecture is subsequently formulated, leveraging deep reinforcement learning (DRL) to capture user-specific demand characteristics through customized reward functions and adaptive constraint structures. Validation is conducted within a high-fidelity simulation environment featuring 90 autonomous EV charging agents operating in a metropolitan parking facility. Empirical results indicate that the proposed typology-driven approach yields a 32.6% average cost reduction across user groups relative to baseline charging protocols, with statistically significant improvements in expenditure optimization (p < 0.01). Further interpretability analysis employing gradient-weighted class activation mapping (Grad-CAM) demonstrates that the model’s attention mechanisms are well aligned with theoretically anticipated demand prioritization patterns across the distinct user types, thereby confirming the decision-theoretic soundness of the framework. Full article
(This article belongs to the Section E: Electric Vehicles)
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11 pages, 5112 KiB  
Article
Fabrication of a Porous TiNi3 Intermetallic Compound to Enhance Anti-Corrosion Performance in 1 M KOH
by Zhenli He, Yue Qiu, Yuehui He, Qian Zhao, Zhonghe Wang and Yao Jiang
Metals 2025, 15(8), 865; https://doi.org/10.3390/met15080865 (registering DOI) - 1 Aug 2025
Viewed by 141
Abstract
Porous intermetallic compounds have the properties of porous materials as well as a combination of covalent and metallic bonds, and they exhibit high porosity, structural stability, and corrosion resistance. In this work, a porous TiNi3 intermetallic compound was fabricated through reactive synthesis [...] Read more.
Porous intermetallic compounds have the properties of porous materials as well as a combination of covalent and metallic bonds, and they exhibit high porosity, structural stability, and corrosion resistance. In this work, a porous TiNi3 intermetallic compound was fabricated through reactive synthesis of elemental powders. Next, detailed studies of its phase composition and pore structure characteristics at different sintering temperatures, as well as its corrosion behavior against an alkaline environment, were carried out. The results show that the as-prepared porous TiNi3 intermetallic compound has abundant pore structures, with an open porosity of 56.5%, which can be attributed to a combination of the bridging effects of initial powder particles and the Kirkendall effect occurring during the sintering process. In 1 M KOH solution, a higher positive corrosion potential (−0.979 VSCE) and a lower corrosion current density (1.18 × 10−4 A∙cm−2) were exhibited by the porous TiNi3 intermetallic compound, compared to the porous Ni, reducing the thermodynamic corrosion tendency and the corrosion rate. The corresponding corrosion process is controlled by the charge transfer process, and the increased charge transfer resistance value (713.9 Ω⋅cm2) of TiNi3 makes it more difficult to charge-transfer than porous Ni (204.5 Ω⋅cm2), thus decreasing the rate of electrode reaction. The formation of a more stable passive film with the incorporation of Ti contributes to this improved corrosion resistance performance. Full article
(This article belongs to the Special Issue Advanced Ti-Based Alloys and Ti-Based Materials)
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26 pages, 4981 KiB  
Article
Modeling and Characteristic Analysis of Mistuned Series–Series-Compensated Wireless Charging System for EVs
by Weihan Li, Yunhan Han and Chenxu Li
Energies 2025, 18(15), 4091; https://doi.org/10.3390/en18154091 - 1 Aug 2025
Viewed by 163
Abstract
Cumulative mistuning effects in electric vehicle wireless charging systems, arising from component tolerances, coil misalignments, and aging-induced drifts, can significantly degrade system performance. To mitigate this issue, this work establishes an analysis model for mistuned series–series-compensated wireless power transfer (WPT) systems. Through equivalent [...] Read more.
Cumulative mistuning effects in electric vehicle wireless charging systems, arising from component tolerances, coil misalignments, and aging-induced drifts, can significantly degrade system performance. To mitigate this issue, this work establishes an analysis model for mistuned series–series-compensated wireless power transfer (WPT) systems. Through equivalent simplification of mistuned parameters, we systematically examine the effects of compensation capacitances and coil inductances on input impedance, output power, and efficiency in SS-compensated topologies across wide load ranges and different coupling coefficients. Results reveal that transmitter-side parameter deviations exert more pronounced impacts on input impedance and power gain than receiver-side variations. Remarkably, under receiver-side inductance mistuning of −20%, a significant 32° shift in the input impedance angle was observed. Experimental validation on a 500 W prototype confirms ≤5% maximum deviation between calculated and measured values for efficiency, input impedance angle, and power gain. Full article
(This article belongs to the Special Issue Wireless Charging Technologies for Electric Vehicles)
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27 pages, 4070 KiB  
Article
Quantum Transport in GFETs Combining Landauer–Büttiker Formalism with Self-Consistent Schrödinger–Poisson Solutions
by Modesto Herrera-González, Jaime Martínez-Castillo, Pedro J. García-Ramírez, Enrique Delgado-Alvarado, Pedro Mabil-Espinosa, Jairo C. Nolasco-Montaño and Agustín L. Herrera-May
Technologies 2025, 13(8), 333; https://doi.org/10.3390/technologies13080333 - 1 Aug 2025
Viewed by 219
Abstract
The unique properties of graphene have allowed for the development of graphene-based field-effect transistors (GFETs) for applications in biosensors and chemical devices. However, the modeling and optimization of GFET performance exhibit great challenges. Herein, we propose a quantum transport simulation model for graphene-based [...] Read more.
The unique properties of graphene have allowed for the development of graphene-based field-effect transistors (GFETs) for applications in biosensors and chemical devices. However, the modeling and optimization of GFET performance exhibit great challenges. Herein, we propose a quantum transport simulation model for graphene-based field-effect transistors (GFETs) implemented in the open-source Octave programming language. The proposed simulation model (named SimQ) combines the Landauer–Büttiker formalism with self-consistent Schrödinger–Poisson solutions, enabling reliable simulations of transport phenomena. Our approach agrees well with established models, achieving Landauer–Büttiker transmission and tunneling transmission of 0.28 and 0.92, respectively, which are validated against experimental data. The model can predict key GFET characteristics, including carrier mobilities (500–4000 cm2/V·s), quantum capacitance effects, and high-frequency operation (80–100 GHz). SimQ offers detailed insights into charge distribution and wave function evolution, achieving an enhanced computational efficiency through optimized algorithms. Our work contributes to the modeling of graphene-based field-effect transistors, providing a flexible and accessible simulation platform for designing and optimizing GFETs with potential applications in the next generation of electronic devices. Full article
(This article belongs to the Special Issue Technological Advances in Science, Medicine, and Engineering 2024)
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25 pages, 7320 KiB  
Article
A Comprehensive Evaluation of a Chalcone Derivative: Structural, Spectroscopic, Computational, Electrochemical, and Pharmacological Perspectives
by Rekha K. Hebasur, Varsha V. Koppal, Deepak A. Yaraguppi, Neelamma B. Gummagol, Raviraj Kusanur and Ninganagouda R. Patil
Photochem 2025, 5(3), 20; https://doi.org/10.3390/photochem5030020 - 30 Jul 2025
Viewed by 171
Abstract
This study details how 3-(naphthalen-2-yl)-1-phenylprop-2-en-1-one (3NPEO) behaves in terms of photophysics when exposed to different solvents. The solvatochromic effect study reveals significant polarity shifts in the excited states of the 3NPEO compound, likely due to an intramolecular proton transfer mechanism. Measurements of dipole [...] Read more.
This study details how 3-(naphthalen-2-yl)-1-phenylprop-2-en-1-one (3NPEO) behaves in terms of photophysics when exposed to different solvents. The solvatochromic effect study reveals significant polarity shifts in the excited states of the 3NPEO compound, likely due to an intramolecular proton transfer mechanism. Measurements of dipole moments provide insight into their resonance structures in both ground and excited states. Electrochemical analysis revealed a reversible redox process, indicating a favorable charge transport potential. HOMO and LUMO energies of the compound were computed via oxidation and reduction potential standards. 3NPEO exhibits optimal one-photon and two-photon absorption characteristics, validating its suitability for visible wavelength laser applications in photonic devices. Furthermore, molecular docking and dynamics simulations demonstrated strong interactions between 3NPEO and the progesterone receptor enzyme, supported by structure–activity relationship (SAR) analyses. In vitro cytotoxicity assays on the MDAMB-231 breast cancer cell line showed moderate tumor cell inhibitory activity. Apoptosis studies confirmed the induction of both early and late apoptosis. These findings suggest that 3NPEO holds promise as a potential anticancer agent targeting the progesterone receptor in breast cancer cells. Overall, the findings highlight the substantial influence of solvent polarity on the photophysical properties and the design of more effective and stable therapeutic agents. Full article
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