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17 pages, 2409 KiB  
Article
Synthesis of Physically Activated Carbons from Vitellaria paradoxa Shells for Supercapacitor Electrode Applications
by Joshua Atta Alabi, Neda Nazari, Daniel Nframah Ampong, Frank Ofori Agyemang, Mark Adom-Asamoah, Richard Opoku, Rene Zahrhuber, Christoph Unterweger and Kwadwo Mensah-Darkwa
Inorganics 2025, 13(7), 224; https://doi.org/10.3390/inorganics13070224 - 2 Jul 2025
Viewed by 488
Abstract
This study investigates the processing of shea nut shells (SNSs), an abundant agricultural waste, into porous activated carbon for supercapacitor electrodes through a two-stage thermal treatment involving pyrolysis and physical activation with CO2 and steam. The aim was to develop sustainable, high-performance [...] Read more.
This study investigates the processing of shea nut shells (SNSs), an abundant agricultural waste, into porous activated carbon for supercapacitor electrodes through a two-stage thermal treatment involving pyrolysis and physical activation with CO2 and steam. The aim was to develop sustainable, high-performance electrode materials while addressing waste management. Carbonization followed by activation yielded 16.5% (CO2) and 11.3% (steam) activation yields, with total yields of 4.3% and 2.9%, respectively. CO2 activation produced carbon (AC_CO2) with a specific surface area (SBET) of 1528 m2 g−1 and a total pore volume of 0.72 cm3 g−1, a graphitization degree (ID/IG = 1.0), and low charge transfer resistance (9.05 Ω), delivering a specific capacitance of 47.5 F g−1 at 0.5 A g−1, an energy density of 9.5 Wh kg−1 at 299 W kg−1, and a fast discharge time of 2.10 s, ideal for power-intensive applications. Steam activation yielded carbon (AC_H2O) with a higher specific surface area (1842 m2 g−1) and pore volume (1.57 cm3 g−1), achieving a superior specific capacitance of 102.2 F g−1 at 0.5 A g−1 and a power density of 204 W kg−1 at 9.2 Wh kg−1, suited for energy storage. AC_CO2 also exhibited exceptional cyclic stability (90% retention after 10,000 cycles). These findings demonstrate SNS-derived activated carbon as a versatile, eco-friendly material, with CO2 activation optimizing power delivery and steam activation enhancing energy capacity, offering tailored solutions for supercapacitor applications and sustainable waste utilization. Full article
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15 pages, 2620 KiB  
Article
Proposal and Validation of a Pyro Conductor Switch-Based FCL for DC Distribution System Protection
by Il Kwon, Yu-Jin Kwak, Jeong-Cheol Lee and Bang-Wook Lee
Energies 2025, 18(13), 3441; https://doi.org/10.3390/en18133441 - 30 Jun 2025
Viewed by 228
Abstract
With the increasing deployment of DC power systems, particularly in DC distribution systems, there is a growing demand for rapid and effective fault current limiting solutions. Conventional fault current limiters (FCLs) often suffer from limitations in terms of response time, size, and operational [...] Read more.
With the increasing deployment of DC power systems, particularly in DC distribution systems, there is a growing demand for rapid and effective fault current limiting solutions. Conventional fault current limiters (FCLs) often suffer from limitations in terms of response time, size, and operational complexity. As a solution to these challenges, this paper proposes a hybrid FCL based on a pyro conductor switch (PCS), which combines passive limiting elements with an active switching mechanism. The proposed PCS FCL consists of a pyro fuse, an IGBT switch, a limiting inductor, and a damping resistor. Upon fault detection, the IGBT switch is first turned off to initiate current transfer into the limiting branch. Subsequently, the pyro fuse operates by explosively severing the embedded conductor using a pyrotechnic charge, thereby providing galvanic isolation and reinforcing current commutation into a high-impedance path. This operational characteristic enables effective fault current suppression without requiring complex control or real-time sensing. A detailed analysis using PSCAD/EMTDC simulations was conducted to evaluate the current limiting characteristics under fault conditions, and a prototype was subsequently developed to validate its performance. The simulation results were verified through experimental testing, indicating the limiter’s ability to reduce peak fault current. Furthermore, the results demonstrated that the degree of current limitation can be effectively designed through the selection of appropriate current limiting parameters. This demonstrates that the proposed PCS-based FCL provides a practical and scalable solution for improving protection in DC power distribution systems. Full article
(This article belongs to the Section F2: Distributed Energy System)
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24 pages, 5102 KiB  
Article
Electrocatalytic Investigation of the SOFC Internal CH4 Dry Reforming with Modified Ni/GDC: Effect of Au Content on the Performance Enhancement by Fe-Au Doping
by Evangelia Ioannidou, Stylianos G. Neophytides and Dimitrios K. Niakolas
Catalysts 2025, 15(7), 618; https://doi.org/10.3390/catal15070618 - 23 Jun 2025
Viewed by 412
Abstract
Internal Dry Reforming of Methane (IDRM) in biogas fed Solid Oxide Fuel Cells (SOFCs) was investigated on Fe-Au modified Ni/GDC electrolyte-supported cells at 900 and 850 °C. The aim was to clarify the synergistic interaction between Fe and Au, focusing on the effect [...] Read more.
Internal Dry Reforming of Methane (IDRM) in biogas fed Solid Oxide Fuel Cells (SOFCs) was investigated on Fe-Au modified Ni/GDC electrolyte-supported cells at 900 and 850 °C. The aim was to clarify the synergistic interaction between Fe and Au, focusing on the effect of X wt.% of Au loading (where X = 1 or 3 wt.%) in binary Au-Ni/GDC and ternary 0.5 wt.% Fe-Au-Ni/GDC fuel electrodes. The investigation combined i-V, Impedance Spectroscopy and Gas Chromatography electrocatalytic measurements. It was found that modification with 0.5Fe-Au enhanced significantly the electrocatalytic activity of Ni/GDC for the IDRM reaction, whereas the low wt.% Au content had the most promoting effect. The positive interaction of 0.5 wt.% Fe with 1 wt.% Au increased the conductivity of Ni/GDC and enhanced the corresponding IDRM charge transfer electrochemical processes, especially those in the intermediate frequency region. Comparative long-term measurements, between cells comprising Ni/GDC and 0.5Fe-1Au-Ni/GDC, highlighted the significantly higher IDRM electrocatalytic activity of the modified electrode. The latter operated for almost twice the time (280 h instead of 160 h for Ni/GDC) with a lower degradation rate (0.44 mV/h instead of 0.51 mV/h). Ni/GDC degradation was ascribed to inhibited charge transfer processes in the intermediate frequencies region and to deteriorated ohmic resistance. Stoichiometric analysis on the (post-mortem) surface state of each fuel electrode showed that the wt.% content of reduced nickel on Ni/GDC was lower, compared to 0.5Fe-1Au-Ni/GDC, verifying the lower re-oxidation degree of the latter. This was further correlated to the hindered H2O production during IDRM operation, due to the lower selectivity of the modified electrode for the non-desired RWGS reaction. Full article
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17 pages, 5093 KiB  
Article
Enhancing Solar Thermal Energy Storage via Torsionally Modified TPMS Structures Embedded in Sodium Acetate Trihydrate
by Martin Beer and Radim Rybár
Energies 2025, 18(13), 3234; https://doi.org/10.3390/en18133234 - 20 Jun 2025
Viewed by 358
Abstract
This study focuses on the numerical analysis of the impact of geometric modifications of sheet-gyroid structures on heat transfer in thermal energy storage systems utilizing sodium acetate trihydrate as a phase change material. The aim was to enhance the thermal conductivity of SAT, [...] Read more.
This study focuses on the numerical analysis of the impact of geometric modifications of sheet-gyroid structures on heat transfer in thermal energy storage systems utilizing sodium acetate trihydrate as a phase change material. The aim was to enhance the thermal conductivity of SAT, which is inherently low in the solid phase, by embedding a thermally conductive metallic structure made of aluminum alloy 6061. The simulations compared four gyroid configurations with different degrees of torsional deformation (0°, 90°, 180°, and 360°) alongside a reference model without any structure. Using numerical analysis, the study evaluated the time required to heat the entire volume of SAT above its phase transition temperature (58 °C) as well as the spatial distribution of the temperature field. The results demonstrate that all gyroid configurations significantly reduced the charging time compared with the reference case, with the highest efficiency achieved by the 360° twisted structure. Temperature maps revealed a more uniform thermal distribution within the phase change material and a higher heat flux into the volume. These findings highlight the strong potential of TPMS-based structures for improving the performance of latent heat thermal energy storage systems. Full article
(This article belongs to the Special Issue Solar Energy and Resource Utilization—2nd Edition)
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15 pages, 2389 KiB  
Article
Tracking Photoinduced Charge Redistribution in a Cu(I) Diimine Donor–Bridge–Acceptor System with Time-Resolved Infrared Spectroscopy
by Sean A. Roget, Wade C. Henke, Maxwell Taub, Pyosang Kim, Jonathan T. Yarranton, Xiaosong Li, Karen L. Mulfort and Lin X. Chen
Photochem 2025, 5(2), 16; https://doi.org/10.3390/photochem5020016 - 19 Jun 2025
Viewed by 423
Abstract
Understanding electron density migration along excited-state pathways in photochemical systems is critical for optimizing solar energy conversion processes. In this study, we investigate photoinduced electron transfer (PET) in a covalently linked donor–bridge–acceptor (D-B-A) system, where [Cu(I)-bis(1,10-phenanthroline)]+ acts as an electron donor, and [...] Read more.
Understanding electron density migration along excited-state pathways in photochemical systems is critical for optimizing solar energy conversion processes. In this study, we investigate photoinduced electron transfer (PET) in a covalently linked donor–bridge–acceptor (D-B-A) system, where [Cu(I)-bis(1,10-phenanthroline)]+ acts as an electron donor, and anthraquinone, tethered to one of the phenanthroline ligands via a vibrationally active ethyne bridge, behaves as an electron acceptor. Visible transient absorption spectroscopy revealed the dynamic processes occurring in the excited state, including PET to the acceptor species. This was indicated by the spectral features of the anthraquinone radical anion that appeared on a timescale of 30 ps in polar solvents. Time-resolved infrared (TRIR) spectroscopy of the alkyne vibration (CC stretch) of the ethyne bridge provided insight into electronic structural changes in the metal-to-ligand charge transfer (MLCT) state and along the PET reaction coordinate. The observed spectral shift and enhanced transition dipole moment of the CC stretch demonstrated that there was already partial delocalization to the anthraquinone acceptor following MLCT excitation, verified by DFT calculations. An additional excited-state TRIR signal unrelated to the vibrational mode highlighted delocalization between the phenanthroline ligands in the MLCT state. This signal decayed and the CC stretch narrowed and shifted towards the ground-state frequency following PET, indicating a degree of localization onto the acceptor species. This study experimentally elucidates charge redistribution during PET in a Cu(I) diimine D-B-A system, yielding important information on the ligand design for optimizing PET reactions. Full article
(This article belongs to the Special Issue Feature Papers in Photochemistry, 3rd Edition)
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22 pages, 2821 KiB  
Review
Carbazole- Versus Phenothiazine-Based Electron Donors for Organic Dye-Sensitized Solar Cells
by Daria Slobodinyuk and Alexey Slobodinyuk
Molecules 2025, 30(11), 2423; https://doi.org/10.3390/molecules30112423 - 31 May 2025
Viewed by 740
Abstract
Recently, research and development in the field of dye-sensitized solar cells has been actively advanced, as the technology constitutes a potential alternative to silicon-based photovoltaic devices. Modification of the molecular structure of the dye can enhance the adsorption on the TiO2 surface, [...] Read more.
Recently, research and development in the field of dye-sensitized solar cells has been actively advanced, as the technology constitutes a potential alternative to silicon-based photovoltaic devices. Modification of the molecular structure of the dye can enhance the adsorption on the TiO2 surface, improve the light absorption capacity, suppress the charge recombination, increase the electron injection rate, and thereby improve the overall performance of the solar cell. Carbazole and phenothiazine are rigid heterocyclic compounds containing nitrogen as a heteroatom with large π-conjugated skeletons. Phenothiazine differs from carbazole by the presence of sulfur as an additional electron-rich heteroatom. The inclusion of this heteroatom in the structure of the compounds can indeed improve the electron-donating properties, affect the conjugation, and thus affect the optical, electronic, and electrochemical properties of the chromophores as a whole. The difference in planarity when comparing carbazole with phenothiazine can be useful from several points of view. The planar structure of carbazole increases the degree of conjugation and the electron transfer capacity, which can increase the photocurrent of the cell. The nonplanar structure of phenothiazine helps to prevent π-stacking aggregation. This review comprehensively summarizes the progress in the field of synthesis of organic dyes for solar cells with an emphasis on the comparative analysis of two electron-donating moieties, carbazole and phenothiazine. In addition, the review describes in detail the relationship between the structure of the compounds (dyes), their properties, and the performance of solar cells. Full article
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15 pages, 5164 KiB  
Article
Preparation, Thermal, and Optical Properties of D-A-Type Molecules Based on 1,3,5-Triazine for Violet-Blue Fluorescent Materials
by Lu Wang, Enwang Du, Zhi Liu and Zhiqiang Liu
Materials 2025, 18(9), 2043; https://doi.org/10.3390/ma18092043 - 29 Apr 2025
Viewed by 440
Abstract
Organic violet-blue fluorescent materials have garnered significant interest for a broad spectrum of applications. A series of triazine-based molecules, that is, 2,4,6-tri(9H-carbazol-9-yl)-1,3,5-triazine (TCZT), 2,4,6-tri(1H-indol-1-yl)-1,3,5-triazine (TIDT), and 2,4,6-tris(3,6-di-tert-butyl-9H-carbazol-9-yl)-1,3,5-triazine (TDBCZT), exhibiting violet-blue emission were synthesized via a catalyst-free aromatic nucleophilic substitution reaction. These compounds possess [...] Read more.
Organic violet-blue fluorescent materials have garnered significant interest for a broad spectrum of applications. A series of triazine-based molecules, that is, 2,4,6-tri(9H-carbazol-9-yl)-1,3,5-triazine (TCZT), 2,4,6-tri(1H-indol-1-yl)-1,3,5-triazine (TIDT), and 2,4,6-tris(3,6-di-tert-butyl-9H-carbazol-9-yl)-1,3,5-triazine (TDBCZT), exhibiting violet-blue emission were synthesized via a catalyst-free aromatic nucleophilic substitution reaction. These compounds possess a non-planar and twisted structure with favorable charge-transfer characteristics, demonstrating excellent thermal stability (decomposition temperatures of 370 °C, 384 °C, and 230 °C, respectively). Cyclic voltammetry analysis, combined with time-dependent density functional theory (TD-DFT) calculations at the B3LYP/6-31G(d) level, offered detailed insights into their electronic structures and electrochemical properties. Optical properties were systematically characterized using Ultraviolet–visible (UV–Vis) absorption and photoluminescence (PL) spectroscopy. The compounds exhibited violet-blue luminescence with emission peaks located at 397 nm, 383 nm, and 402 nm in toluene, respectively. In their respective films, the compounds exhibited varying degrees of spectral shifts, with emission peaks at 408 nm, 381 nm, and 369 nm. Moreover, the CIE (Commission Internationale de l’Éclairage) coordinates of TIDT in toluene were (0.155, 0.067), indicative of excellent violet purity. These compounds demonstrated significant two-photon absorption (TPA) properties, with cross-sections of 4.6 GM, 15.3 GM, and 7.4 GM, respectively. Notably, they exhibited large molar absorptivities and substantial photoluminescence quantum yields (PLQYs), suggesting their potential for practical applications as violet-blue fluorescent materials. Full article
(This article belongs to the Section Optical and Photonic Materials)
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18 pages, 6300 KiB  
Article
Shell-Optimized Hybrid Generator for Ocean Wave Energy Harvesting
by Heng Liu, Dongxin Guo, Hengda Zhu, Honggui Wen, Jiawei Li and Lingyu Wan
Energies 2025, 18(6), 1502; https://doi.org/10.3390/en18061502 - 18 Mar 2025
Cited by 1 | Viewed by 514
Abstract
With the increasing global emphasis on sustainable energy, wave energy has gained recognition as a significant renewable marine resource, drawing substantial research attention. However, the efficient conversion of low-frequency, random, and low-energy wave motion into electrical power remains a considerable challenge. In this [...] Read more.
With the increasing global emphasis on sustainable energy, wave energy has gained recognition as a significant renewable marine resource, drawing substantial research attention. However, the efficient conversion of low-frequency, random, and low-energy wave motion into electrical power remains a considerable challenge. In this study, an advanced hybrid generator design is introduced which enhances wave energy harvesting by optimizing wave–body coupling characteristics and incorporating both a triboelectric nanogenerator (TENG) and an electromagnetic generator (EMG) within the shell. The optimized asymmetric trapezoidal shell (ATS) improves output frequency and energy harvesting efficiency in marine environments. Experimental findings under simulated water wave excitation indicate that the accelerations in the x, y, and z directions for the ATS are 1.9 m·s−2, 0.5 m·s−2, and 1.4 m·s−2, respectively, representing 1.2, 5.5, and 2.3 times those observed in the cubic shell. Under real ocean conditions, a single TENG unit embedded in the ATS achieves a maximum transferred charge of 1.54 μC, a short-circuit current of 103 μA, and an open-circuit voltage of 363 V, surpassing the cubic shell by factors of 1.21, 1.24, and 2.13, respectively. These performance metrics closely align with those obtained under six-degree-of-freedom platform oscillation (0.4 Hz, swing angle range of ±6°), exceeding the results observed in laboratory-simulated waves. Notably, the most probable output frequency of the ATS along the x-axis reaches 0.94 Hz in ocean trials, which is 1.94 times the significant wave frequency of ambient sea waves. The integrated hybrid generator efficiently captures low-quality wave energy to power water quality sensors in marine environments. This study highlights the potential of combining synergistic geometric shell design and generator integration to achieve high-performance wave energy harvesting through improved wave–body coupling. Full article
(This article belongs to the Topic Advanced Energy Harvesting Technology)
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17 pages, 6341 KiB  
Article
Effect of Annealing Time on Corrosion Behaviours of Zr56Cu19Ni11Al9Nb5 in Hank Solution
by Zhiying Zhang, Jianling Zhou, Kun Wang, Jinguo Gao, Qinyi Zhang, Xinlei Jiang, Chenhao Yu, Zikai Zhou and Haonan Liu
Materials 2025, 18(5), 1132; https://doi.org/10.3390/ma18051132 - 3 Mar 2025
Viewed by 899
Abstract
The microstructures of the as-cast and annealed Zr56Cu19Ni11Al9Nb5 were investigated by X-ray diffraction (XRD) and scanning electron microscopy (SEM), their microhardness values were tested, and their corrosion behaviours in Hank solution were studied. XRD [...] Read more.
The microstructures of the as-cast and annealed Zr56Cu19Ni11Al9Nb5 were investigated by X-ray diffraction (XRD) and scanning electron microscopy (SEM), their microhardness values were tested, and their corrosion behaviours in Hank solution were studied. XRD results and SEM analysis showed that the as-cast sample was amorphous, and crystallisation occurred in the samples annealed at 923 K for 5–30 min with crystals of Zr2Cu and Zr2Ni. Microhardness gradually increased and then levelled off, due to higher crystallisation degree with longer annealing time. Passivation occurred for all the samples in Hank solution. Prolonged annealing time leads to the initial rise and then a drop in corrosion resistance. Annealing for 5 min resulted in the highest corrosion resistance, with high corrosion potential Ecorr at −0.007 VSCE, versus saturated calomel electrode (SCE), i.e., 0.234 VSHE, versus standard hydrogen electrode (SHE), the smallest corrosion current density icorr at 2.20 × 10−7 A·cm−2, the highest pitting potential Epit at 0.415 VSCE (i.e., 0.656 VSHE), the largest passivation region Epit–Ecorr at 0.421 VSHE, the largest arc radius, and the largest sum of charge transfer resistance and film resistance Rct + Rf at 15489 Ω·cm2. Annealing for 30 min led to the lowest corrosion resistance, with low Ecorr at −0.069 VSCE (i.e., 0.172 VSHE), large icorr at 1.32 × 10−6 A·cm−2, low Epit at −0.001 VSCE (i.e., 0.240 VSHE), small Epit − Ecorr at 0.068 VSHE, the smallest arc radius, and the smallest Rct + Rf at 4070 Ω·cm2. When the annealing time was appropriate, the homogeneous microstructure of nanocrystals in an amorphous matrix resulted in improved passivation film, leading to the rise of corrosion resistance. However, if the annealing time was prolonged, the inhomogeneous microstructure of larger crystals in an amorphous matrix resulted in a drop in corrosion resistance. Localised corrosion was observed, with corrosion products of ZrO2, Cu2O, CuO, Ni(OH)2, Al2O3, and Nb2O5. Full article
(This article belongs to the Section Corrosion)
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11 pages, 4986 KiB  
Article
Triazine-Modified Color-Responsive Triarylboron/Acridine Fluorescent Probe with Multi-Channel Charge Transfer for Highly Sensitive Fluoride Ion Detection
by Lei Tang, Jiaoyun Wang and Yuan Liu
Molecules 2025, 30(4), 879; https://doi.org/10.3390/molecules30040879 - 14 Feb 2025
Cited by 1 | Viewed by 717
Abstract
A novel fluoride ion fluorescent probe is designed by introducing the strong electron-withdrawing triazine groups into the triarylboron/acridine conjugation system. The A-D-A′ molecular configuration endows this molecule with multiple charge-transfer channels; upon reaction with F, the triazine groups act as primary [...] Read more.
A novel fluoride ion fluorescent probe is designed by introducing the strong electron-withdrawing triazine groups into the triarylboron/acridine conjugation system. The A-D-A′ molecular configuration endows this molecule with multiple charge-transfer channels; upon reaction with F, the triazine groups act as primary acceptors within the molecule, facilitating charge transfer between the acridine units and the triazine groups. During fluoride ion detection, changes in the triarylboron moiety lead to a significant bathochromic-shift in fluorescence emission from green to yellow. Theoretical calculations attribute this phenomenon to a reduction in the molecular S1 state energy level upon fluorination, resulting in a pronounced visible color change and chromogenic response during detection. Based on fluorescence intensity changes with varying degrees of F coordination, a detection limit as low as 10−7 M was determined for TB-1DMAc-2TRZ, demonstrating the high sensitivity of this probe. Full article
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22 pages, 7320 KiB  
Article
Adaptive Neuro Fuzzy Inference System (ANFIS)-Based Control for Solving the Misalignment Problem in Vehicle-to-Vehicle Dynamic Wireless Charging Systems
by Md Sadiqur Rahman and Mohd. Hasan Ali
Electronics 2025, 14(3), 507; https://doi.org/10.3390/electronics14030507 - 26 Jan 2025
Cited by 1 | Viewed by 2209
Abstract
Vehicle-to-vehicle dynamic wireless charging (V2V-DWC) represents a modern advancement in electrified transportation, where a specialized charging vehicle delivers power to another vehicle on the move. The rising popularity of this technology can be attributed to the gradual advancements in energy storage technologies and [...] Read more.
Vehicle-to-vehicle dynamic wireless charging (V2V-DWC) represents a modern advancement in electrified transportation, where a specialized charging vehicle delivers power to another vehicle on the move. The rising popularity of this technology can be attributed to the gradual advancements in energy storage technologies and the scarcity of plug-in charging infrastructure. V2V wireless power transfer provides a solution for electric vehicles (EVs) to recharge their batteries while in transit. The existing literature confirms the empirical validation of this concept through analytical and experimental studies, yet the challenge of misalignment remains insufficiently explored. Achieving optimal power transfer in V2V systems necessitates precise alignment of the inductive coils. Lateral misalignment (LTM) occurs due to the deviation of the coils from the proper alignment, leading to significant energy losses. Additionally, the development of effective controllers to address the V2V misalignment problem remains inadequate. This study proposes the development of a neural network-based adaptive fuzzy logic controller (ANFIS) to alleviate the misalignment issues in V2V-DWC systems. A comparative analysis is conducted between the proposed ANFIS controller and the conventional fuzzy logic controller (FLC) to evaluate their performance across various degrees of LTM. The performance of the proposed ANFIS controller is evaluated through simulations in MATLAB/Simulink, supplemented by experimental testing. The results indicate that the proposed ANFIS controller surpasses the FLC in both simulation and experimental contexts in addressing the V2V misalignment challenge. Full article
(This article belongs to the Section Industrial Electronics)
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19 pages, 6287 KiB  
Article
Investigating Excited States and Absorption Spectra of the Poly-cyclopenta-dithiophene-benzothiadiazole Oligomers (Poly-CPDTBT)—A Theoretical Study
by Jun Wang, Yuting Huang, Yajing Wang, Bo Durbeej and Lluís Blancafort
Molecules 2024, 29(22), 5348; https://doi.org/10.3390/molecules29225348 - 14 Nov 2024
Viewed by 1647
Abstract
Poly-CPDTBT, as typical low-band gap copolymers, have potential applications in organic bulk heterojunction solar cells. To have a clear picture of its excited-state processes, the first task is to understand their excited states, in particular, electronic character and relevant optical absorption. Herein, the [...] Read more.
Poly-CPDTBT, as typical low-band gap copolymers, have potential applications in organic bulk heterojunction solar cells. To have a clear picture of its excited-state processes, the first task is to understand their excited states, in particular, electronic character and relevant optical absorption. Herein, the low-lying singlet excited states of Poly-CPDTBT oligomers were investigated via Algebraic Diagrammatic Construction Second Order (ADC(2)) and time-dependent density functional theory (TDDFT) method with several functionals. Six CPDTBTN (N = 1–6) oligomers were taken as prototypes to study their excited states in detail. The results provide interesting clues to extrapolate the photophysical properties of such polymers with potential applications in photovoltaic materials. The result provided by ωB97XD functional gives good agreement with the experiment result. The vertical excitation energies of the four lowest excited states decrease almost linearly with increasing polymerization degree (N) for CPDTBTN (N = 1–6). The transition density analysis indicates that the local excitations (LE) and the short-distance charge transfer (CT) excitations between two adjacent CPDT and BT units are dominant for low-lying excited states for short oligomers. For the long-chain oligomers (trimer to hexamer), the transition density shows a ladder (or zigzag) pattern along the diagonal blocks at the planar geometry. For long oligomers, the whole chain is involved in the transitions, and the CT excitations only exist between two adjacent CPDT and BT units. The present work provides a valuable basis for understanding the excited-state processes of Poly-CPDTBT and other conjugated polymers that conduct solar energy conversions, which has great significance for the development of new solar cells. Full article
(This article belongs to the Special Issue π-Conjugated Functional Molecules & Polymers)
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18 pages, 2742 KiB  
Article
Development of Semi-Empirical and Machine Learning Models for Photoelectrochemical Cells
by Niranjan Sunderraj, Shankar Raman Dhanushkodi, Ramesh Kumar Chidambaram, Bohdan Węglowski, Dorota Skrzyniowska, Mathias Schmid and Michael William Fowler
Energies 2024, 17(21), 5313; https://doi.org/10.3390/en17215313 - 25 Oct 2024
Cited by 1 | Viewed by 1127
Abstract
We introduce a theoretical model for the photocurrent-voltage (I-V) characteristics designed to elucidate the interfacial phenomena in photoelectrochemical cells (PECs). This model investigates the sources of voltage losses and the distribution of photocurrent across the semiconductor–electrolyte interface (SEI). It calculates the whole exchange [...] Read more.
We introduce a theoretical model for the photocurrent-voltage (I-V) characteristics designed to elucidate the interfacial phenomena in photoelectrochemical cells (PECs). This model investigates the sources of voltage losses and the distribution of photocurrent across the semiconductor–electrolyte interface (SEI). It calculates the whole exchange current parameter to derive cell polarization data at the SEI and visualizes the potential drop across n-type cells. The I-V model’s simulation outcomes are utilized to distinguish between the impacts of bulk recombination and space charge region (SCR) recombination within semiconductor cells. Furthermore, we develop an advanced deep neural network model to analyze the electron–hole transfer dynamics using the I-V characteristic curve. The model’s robustness is evaluated and validated with real-time experimental data, demonstrating a high degree of concordance with observed results. Full article
(This article belongs to the Special Issue Advances in Photovoltaic and Renewable Energy Engineering)
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16 pages, 6611 KiB  
Article
Visualization Study on Oil Return Characteristics of Vapor Compression Heat Pump System
by Chuhao Tang, Zhanfeng Huang and Tingxun Li
Energies 2024, 17(21), 5299; https://doi.org/10.3390/en17215299 - 25 Oct 2024
Viewed by 10641
Abstract
Vapor compression heat pump technology is a widely utilized method for energy conversion. Lubricating oil plays a crucial role in the heat pump system cycle by effectively reducing wear on the compressor’s moving parts and preventing refrigerant leakage. However, it can also create [...] Read more.
Vapor compression heat pump technology is a widely utilized method for energy conversion. Lubricating oil plays a crucial role in the heat pump system cycle by effectively reducing wear on the compressor’s moving parts and preventing refrigerant leakage. However, it can also create an oil film in the heat exchange equipment, which increases thermal resistance and diminishes heat transfer efficiency. This study utilizes a vapor compression heat pump system test bench to investigate factors influencing the system’s oil circulation rate, the two-phase flow patterns of refrigerant and lubricating oil, and the impact of oil circulation on system performance. The findings reveal that as the compressor speed increases, the oil circulation rate initially decreases before increasing again. Additionally, a decrease in the evaporator’s heat load leads to a reduction in oil circulation at high temperatures, while it increases at low temperatures. Furthermore, increasing the opening of the electronic expansion valve results in a gradual decrease in the oil circulation rate, whereas an increase in the refrigerant charge correlates with a rise in the oil circulation rate. The oil return flow pattern can primarily be categorized into three states: slow oil return, oil film flow, and high-speed oil return. These patterns are closely related to the degree of superheat, with lower superheat levels intensifying oil return. Full article
(This article belongs to the Section J: Thermal Management)
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13 pages, 4348 KiB  
Article
Layered Double Hydroxides as Systems for Capturing Small-Molecule Air Pollutants: A Density Functional Theory Study
by Elaheh Mohebbi, Cristina Minnelli, Eleonora Pavoni, Laura Sisti, Emiliano Laudadio and Pierluigi Stipa
Molecules 2024, 29(21), 4996; https://doi.org/10.3390/molecules29214996 - 22 Oct 2024
Cited by 1 | Viewed by 1234
Abstract
Air pollutants are usually formed by easily spreading small molecules, representing a severe problem for human health, especially in urban centers. Despite the efforts to stem their diffusion, many diseases are still associated with exposure to these molecules. The present study focuses on [...] Read more.
Air pollutants are usually formed by easily spreading small molecules, representing a severe problem for human health, especially in urban centers. Despite the efforts to stem their diffusion, many diseases are still associated with exposure to these molecules. The present study focuses on modeling and designing two-dimensional systems called Layered Double Hydroxides (LDHs), which can potentially trap these molecules. For this purpose, a Density Functional Theory (DFT) approach has been used to study the role of the elemental composition of LDHs, the type of counterion, and the ability of these systems to intercalate NO2 and SO2 between the LDH layers. The results demonstrated how the counterion determines the different possible spacing between the layers, modulating the internalization capacity of pollutants and determining the stability degree of the system for a long-lasting effect. The variations in structural properties, the density of states (DOS), and the description of the charge transfer have been reported, thus allowing the investigation of aspects that are difficult to observe from an experimental point of view and, at the same time, providing essential details for the effective development of systems that can counteract the spread of air pollutants. Full article
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