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16 pages, 3228 KiB  
Article
Wettability of Two-Dimensional Carbon Allotropes from Molecular Simulations
by Margaret E. Thornton, Serban G. Zamfir and Dusan Bratko
Molecules 2025, 30(15), 3296; https://doi.org/10.3390/molecules30153296 - 6 Aug 2025
Abstract
Force-field Monte Carlo and Molecular Dynamics simulations are used to compare wetting behaviors of model carbon sheets mimicking neat graphene, its saturated derivative, graphane, and related planar allotropes penta-graphene, γ-graphyne, and ψ-graphene in contact with aqueous droplets or an aqueous film [...] Read more.
Force-field Monte Carlo and Molecular Dynamics simulations are used to compare wetting behaviors of model carbon sheets mimicking neat graphene, its saturated derivative, graphane, and related planar allotropes penta-graphene, γ-graphyne, and ψ-graphene in contact with aqueous droplets or an aqueous film confined between parallel carbon sheets. Atomistic and area-integrated surface/water potentials are found to be essentially equivalent in capturing moderate differences between the wetting free energies of tested substrates. Despite notable differences in mechanical and electric properties of distinct allotropes, the predicted allotrope/water contact angles span a narrow window of weakly hydrophilic values. Contact angles in the range of 80 ± 10° indicate modest hydration repulsion incapable of competing with van der Waals attraction between carbon particles. Poor dispersibility in neat water is hence a common feature of studied materials. Full article
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15 pages, 2504 KiB  
Article
The Effect of the Interaction of Intense Low-Energy Radiation with a Zinc-Oxide-Based Material
by Ihor Virt, Piotr Potera, Nazar Barchuk and Mykola Chekailo
Crystals 2025, 15(8), 685; https://doi.org/10.3390/cryst15080685 - 28 Jul 2025
Viewed by 190
Abstract
Laser annealing of oxide functional thin films makes them compatible with substrates of various types, especially flexible materials. The effects of optical annealing on Ni-doped ZnO thin films were the subject of investigation and analysis in this study. Using pulsed laser deposition, we [...] Read more.
Laser annealing of oxide functional thin films makes them compatible with substrates of various types, especially flexible materials. The effects of optical annealing on Ni-doped ZnO thin films were the subject of investigation and analysis in this study. Using pulsed laser deposition, we deposited polycrystalline ZnNiO films on sapphire and silicon substrates. The deposited film was annealed by laser heating. A continuous CO2 laser was used for this purpose. The uniformly distributed long-wavelength radiation of the CO2 laser can penetrate deeper from the surface of the thin film compared to short-wavelength lasers such as UV and IR lasers. After growth, optical post-annealing processes were applied to improve the conductive properties of the films. The crystallinity and surface morphology of the grown films and annealed films were analyzed using SEM, and their electrical parameters were evaluated using van der Pauw effect measurements. We used electrical conductivity measurements and investigated the photovoltaic properties of the ZnNiO film. After CO2 laser annealing, changes in both the crystalline structure and surface appearance of ZnO were evident. Subsequent to laser annealing, the crystallinity of ZnO showed both change and degradation. High-power CO2 laser annealing changed the structure to a mixed grain size. Surface nanostructuring occurred. This was confirmed by SEM morphological studies. After irradiation, the electrical conductivity of the films increased from 0.06 Sm/cm to 0.31 Sm/cm. The lifetime of non-equilibrium charge carriers decreased from 2.0·10−9 s to 1.2·10−9 s. Full article
(This article belongs to the Section Inorganic Crystalline Materials)
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14 pages, 7478 KiB  
Article
Constructing a Ta3N5/Tubular Graphitic Carbon Nitride Van Der Waals Heterojunction for Enhanced Photocatalytic Hydrogen Production
by Junbo Yu, Guiming Ba, Fuhong Bi, Huilin Hu, Jinhua Ye and Defa Wang
Catalysts 2025, 15(7), 691; https://doi.org/10.3390/catal15070691 - 20 Jul 2025
Viewed by 408
Abstract
Constructing a heterojunction is considered one of the most effective strategies for enhancing photocatalytic activity. Herein, we employ Ta3N5 and tubular graphitic carbon nitride (TCN) to construct a Ta3N5/TCN van der Waals heterojunction via electrostatic self-assembly [...] Read more.
Constructing a heterojunction is considered one of the most effective strategies for enhancing photocatalytic activity. Herein, we employ Ta3N5 and tubular graphitic carbon nitride (TCN) to construct a Ta3N5/TCN van der Waals heterojunction via electrostatic self-assembly for enhanced photocatalytic H2 production. SEM and TEM results show that Ta3N5 particles (~300 nm in size) are successfully anchored onto the surface of TCN. The light absorption capability of the Ta3N5/TCN heterojunction is between those of Ta3N5 and TCN. The strong interaction between Ta3N5 and TCN with different energy structures (Fermi levels) by van der Waals force renders the formation of an interfacial electric field to drive the separation and transfer of photogenerated charge carriers in the Ta3N5/TCN heterojunction, as evidenced by the photoluminescence (PL) and photoelectrochemical (PEC) characterization results. Consequently, the optimal Ta3N5/TCN heterojunction exhibits a remarkable H2 production rate of 12.73 mmol g−1 h−1 under visible light irradiation, which is 3.3 and 16.8 times those of TCN and Ta3N5, respectively. Meanwhile, the cyclic experiment demonstrates excellent stability of the Ta3N5/TCN heterojunction upon photocatalytic reaction. Notably, the photocatalytic performance of 15-TaN/TCN outperforms the most previously reported CN-based and Ta3N5-based heterojunctions for H2 production. This work provides a new avenue for the rational design of CN-based van der Waals heterojunction photocatalysts with enhanced photocatalytic activity. Full article
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42 pages, 5715 KiB  
Article
Development and Fuel Economy Optimization of Series–Parallel Hybrid Powertrain for Van-Style VW Crafter Vehicle
by Ahmed Nabil Farouk Abdelbaky, Aminu Babangida, Abdullahi Bala Kunya and Péter Tamás Szemes
Energies 2025, 18(14), 3688; https://doi.org/10.3390/en18143688 - 12 Jul 2025
Viewed by 496
Abstract
The presence of toxic gas emissions from conventional vehicles is worrisome globally. Over the past few years, there has been a broad adoption of electric vehicles (EVs) to reduce energy usage and mitigate environmental emissions. The EVs are characterized by limited range, cost, [...] Read more.
The presence of toxic gas emissions from conventional vehicles is worrisome globally. Over the past few years, there has been a broad adoption of electric vehicles (EVs) to reduce energy usage and mitigate environmental emissions. The EVs are characterized by limited range, cost, and short range. This prompts the need for hybrid electric vehicles (HEVs). This study describes the conversion of a 2022 Volkswagen Crafter (VW) 35 TDI 340 delivery van from a conventional diesel powertrain into a hybrid electric vehicle (HEV) augmented with synchronous electrical machines (motor and generator) and a BMW i3 60 Ah battery pack. A downsized 1.5 L diesel engine and an electric motor–generator unit are integrated via a planetary power split device supported by a high-voltage lithium-ion battery. A MATLAB (R2024b) Simulink model of the hybrid system is developed, and its speed tracking PID controller is optimized using genetic algorithm (GA) and particle swarm optimization (PSO) methods. The simulation results show significant efficiency gains: for example, average fuel consumption falls from 9.952 to 7.014 L/100 km (a 29.5% saving) and CO2 emissions drop from 260.8 to 186.0 g/km (a 74.8 g reduction), while the vehicle range on a 75 L tank grows by ~40.7% (from 785.7 to 1105.5 km). The optimized series–parallel powertrain design significantly improves urban driving economy and reduces emissions without compromising performance. Full article
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19 pages, 2714 KiB  
Article
A Model-Based Approach to Neuronal Electrical Activity and Spatial Organization Through the Neuronal Actin Cytoskeleton
by Ali H. Rafati, Sâmia Joca, Regina T. Vontell, Carina Mallard, Gregers Wegener and Maryam Ardalan
Methods Protoc. 2025, 8(4), 76; https://doi.org/10.3390/mps8040076 - 7 Jul 2025
Viewed by 350
Abstract
The study of neuronal electrical activity and spatial organization is essential for uncovering the mechanisms that regulate neuronal electrophysiology and function. Mathematical models have been utilized to analyze the structural properties of neuronal networks, predict connectivity patterns, and examine how morphological changes impact [...] Read more.
The study of neuronal electrical activity and spatial organization is essential for uncovering the mechanisms that regulate neuronal electrophysiology and function. Mathematical models have been utilized to analyze the structural properties of neuronal networks, predict connectivity patterns, and examine how morphological changes impact neural network function. In this study, we aimed to explore the role of the actin cytoskeleton in neuronal signaling via primary cilia and to elucidate the role of the actin network in conjunction with neuronal electrical activity in shaping spatial neuronal formation and organization, as demonstrated by relevant mathematical models. Our proposed model is based on the polygamma function, a mathematical application of ramification, and a geometrical definition of the actin cytoskeleton via complex numbers, ring polynomials, homogeneous polynomials, characteristic polynomials, gradients, the Dirac delta function, the vector Laplacian, the Goldman equation, and the Lie bracket of vector fields. We were able to reflect the effects of neuronal electrical activity, as modeled by the Van der Pol equation in combination with the actin cytoskeleton, on neuronal morphology in a 2D model. In the next step, we converted the 2D model into a 3D model of neuronal electrical activity, known as a core-shell model, in which our generated membrane potential is compatible with the neuronal membrane potential (in millivolts, mV). The generated neurons can grow and develop like an organoid brain based on the developed mathematical equations. Furthermore, we mathematically introduced the signal transduction of primary cilia in neurons. Additionally, we proposed a geometrical model of the neuronal branching pattern, which we described as ramification, that could serve as an alternative mathematical explanation for the branching pattern emanating from the neuronal soma. In conclusion, we highlighted the relationship between the actin cytoskeleton and the signaling processes of primary cilia. We also developed a 3D model that integrates the geometric organization unique to neurons, which contains soma and branches, such that the mathematical model represents the interaction between the actin cytoskeleton and neuronal electrical activity in generating action potentials. Next, we could generalize the model into a cluster of neurons, similar to an organoid brain model. This mathematical framework offers promising applications in artificial intelligence and advancements in neural networks. Full article
(This article belongs to the Special Issue Feature Papers in Methods and Protocols 2025)
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18 pages, 7709 KiB  
Article
Orientation Controllable RCS Enhancement Electromagnetic Surface to Improve the Road Barriers Detectability for Autonomous Driving Radar
by Yanbin Chen, Tong Wang, Qi Liu, Haochen Wang and Cheng Jin
Sensors 2025, 25(13), 4048; https://doi.org/10.3390/s25134048 - 29 Jun 2025
Cited by 1 | Viewed by 322
Abstract
An orientation controllable radar cross section (RCS) enhancement surface is presented in this paper, which can be used to improve the road pile detectability of on-board microwave radar for autonomous driving system. In addition, the RCS enhancement orientation can be controlled in a [...] Read more.
An orientation controllable radar cross section (RCS) enhancement surface is presented in this paper, which can be used to improve the road pile detectability of on-board microwave radar for autonomous driving system. In addition, the RCS enhancement orientation can be controlled in a specified direction without interfering with other microwave systems. We first designed a modified one-dimensional VanAtta array with adjustable phase for retrodirective backtracking the incoming electromagnetic waves, which can achieve wide-angle RCS enhancement. Then, we arranged the one-dimensional VanAtta array in another dimension forming a two-dimensional array, enabling adjustable orientation RCS enhancement due to the controllable phase of the reflected electromagnetic waves. We designed, manufactured, and tested a 4 × 8 array to validate the theory and assess the design’s feasibility. Finally, six orientation controllable VanAtta arrays were mounted on the outside surface of a cylinder road barrier, and measurements demonstrated that RCS enhancement of over 10 dB have been achieved compared to the same pile with perfect electric conductor surface. Full article
(This article belongs to the Section Radar Sensors)
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18 pages, 6277 KiB  
Article
Fabrication and Characterization of a PZT-Based Touch Sensor Using Combined Spin-Coating and Sputtering Methods
by Melih Ozden, Omer Coban and Tevhit Karacali
Sensors 2025, 25(13), 3938; https://doi.org/10.3390/s25133938 - 24 Jun 2025
Viewed by 380
Abstract
This study presents the successful fabrication of lead zirconate titanate (PZT) thin films on silicon (Si) substrates using a hybrid deposition method combining spin-coating and RF sputtering techniques. Initially, a PZT layer was deposited through four successive spin-coating cycles, followed by an additional [...] Read more.
This study presents the successful fabrication of lead zirconate titanate (PZT) thin films on silicon (Si) substrates using a hybrid deposition method combining spin-coating and RF sputtering techniques. Initially, a PZT layer was deposited through four successive spin-coating cycles, followed by an additional layer formed via RF sputtering. The resulting multilayer structure was annealed at 700 °C for 2 h to improve crystallinity. Comprehensive material characterization was conducted using XRD, SEM, cross-sectional SEM, EDX, and UV–VIS absorbance spectroscopy. The analyses confirmed the formation of a well-crystallized perovskite phase, a uniform surface morphology, and an optical band gap of approximately 3.55 eV, supporting its suitability for sensing applications. Building upon these findings, a multilayer PZT-based touch sensor was fabricated and electrically characterized. Low-frequency I–V measurements demonstrated consistent and repeatable polarization behavior under cyclic loading conditions. In addition, |Z|–f measurements were performed to assess the sensor’s dynamic electrical behavior. Although expected dielectric responses were observed, the absence of distinct anti-resonance peaks suggested non-idealities linked to Ag+ ion diffusion from the electrode layers. To account for these effects, the classical Butterworth–Van Dyke (BVD) equivalent circuit model was extended with additional inductive and resistive components representing parasitic pathways. This modified model provided excellent agreement with the measured impedance and phase data, offering deeper insight into the interplay between material degradation and electrical performance. Overall, the developed sensor structure exhibits strong potential for use in piezoelectric sensing applications, particularly for tactile and pressure-based interfaces. Full article
(This article belongs to the Section Sensor Materials)
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21 pages, 3470 KiB  
Article
Lignin-Based Nanostructured Sensor for Selective Detection of Volatile Amines at Trace Levels
by Paolo Papa, Giuseppina Luciani, Rossella Grappa, Virginia Venezia, Ettore Guerriero, Simone Serrecchia, Fabrizio De Cesare, Emiliano Zampetti, Anna Rita Taddei and Antonella Macagnano
Sensors 2025, 25(11), 3536; https://doi.org/10.3390/s25113536 - 4 Jun 2025
Viewed by 638
Abstract
A nanostructured sensing platform was developed by integrating gold-decorated lignin nanoparticles (AuLNPs) into electrospun polylactic acid (PLA) fibre mats. The composite material combines the high surface-to-volume ratio of PLA nanofibres with the chemical functionality of lignin—a polyphenolic biopolymer rich in hydroxyl and aromatic [...] Read more.
A nanostructured sensing platform was developed by integrating gold-decorated lignin nanoparticles (AuLNPs) into electrospun polylactic acid (PLA) fibre mats. The composite material combines the high surface-to-volume ratio of PLA nanofibres with the chemical functionality of lignin—a polyphenolic biopolymer rich in hydroxyl and aromatic groups—enabling selective interactions with volatile amines through hydrogen bonding and Van der Waals forces. The embedded gold nanoparticles (AuNPs) further enhance the sensor’s electrical conductivity and provide catalytic sites for improved analyte interaction. The sensor exhibited selective adsorption of amine vapours, showing particularly strong affinity for dimethylamine (DMA), with a limit of detection (LOD) of approximately 440 ppb. Relative humidity (RH) was found to significantly influence sensor performance by facilitating amine protonation, thus promoting interaction with the sensing surface. The developed sensor demonstrated excellent selectivity, sensitivity and reproducibility, highlighting its potential for real-time detection of amines in environmental monitoring, industrial safety and healthcare diagnostics. Full article
(This article belongs to the Special Issue Gas Sensors: Progress, Perspectives and Challenges)
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12 pages, 3151 KiB  
Article
Photocurrent Generation and Collection in a WSe2-Based Composite Detector
by Yulin Zhu, Sheng Ni, Fengyi Zhu, Zhenzhi Hu, Changyi Pan, Xuhao Fan, Yuhang Ma, Shian Mi, Changlong Liu, Weiwei Tang, Guanhai Li and Xiaoshuang Chen
Coatings 2025, 15(6), 672; https://doi.org/10.3390/coatings15060672 - 31 May 2025
Viewed by 624
Abstract
Two-dimensional (2D) van der Waals materials have been actively investigated for broadband, high-sensitivity, low-power-consumption photodetection owing to their highly customizable band structures and fast interfacial charge transfers. Studying photocurrent generation mechanisms provides insights into charge carrier dynamics in WSe2-based detectors, linking [...] Read more.
Two-dimensional (2D) van der Waals materials have been actively investigated for broadband, high-sensitivity, low-power-consumption photodetection owing to their highly customizable band structures and fast interfacial charge transfers. Studying photocurrent generation mechanisms provides insights into charge carrier dynamics in WSe2-based detectors, linking spatial factors (e.g., photocurrent generation/collection) with interfacial band alignment. Here, we employ scanning photocurrent microscopy to spatially resolve the processes of photocurrent generation and collection in WSe2-based composite structures. Photocurrent polarity and magnitude at interface reflects interfacial band alignment and potential gradients at metal–WSe2 and WSe2–In2Se3 junctions. Strong electric fields at metal–WSe2 interfaces drive more efficient electron–hole separation and yield higher photocurrents, compared with WSe2–In2Se3 interfaces. The photodetector exhibits broadband detection capabilities from visible to infrared light, achieving a high responsivity of 17.7 A/W and an excellent detectivity of 3.7 × 1012 Jones, as well as fast response times of <113 µs. Furthermore, object imaging with a resolution better than 0.5 mm was successfully demonstrated, highlighting the potential of this photoresponse for practical imaging applications. This work reveals that photocurrent is distributed with a clear dependence on device configuration, offering a new avenue for optimizing 2D material-based photoelectric devices. Full article
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20 pages, 8191 KiB  
Article
Improving Ultrasonic Power Transfer in Air Through Hybrid S-Parameter Modeling and High-Efficiency Compensation
by Liu Liu and Waleed H. Abdulla
Sensors 2025, 25(11), 3340; https://doi.org/10.3390/s25113340 - 26 May 2025
Viewed by 436
Abstract
Ultrasonic Power Transfer (UPT) offers several advantages over electromagnetic-based wireless power transfer (WPT), but its implementation in the air still faces significant challenges. The low transmission efficiency caused by substantial acoustic energy scattering and absorption and limited output power restricts its use in [...] Read more.
Ultrasonic Power Transfer (UPT) offers several advantages over electromagnetic-based wireless power transfer (WPT), but its implementation in the air still faces significant challenges. The low transmission efficiency caused by substantial acoustic energy scattering and absorption and limited output power restricts its use in high-power scenarios. Electrical compensation has proven effective in improving circuit-level performance among various optimization methods, yet its application in air UPT remains underexplored due to the lack of an accurate mathematical model. Traditional modeling approaches, such as the Butterworth–Van Dyke (BVD) model, are unsuitable for air-based UPT systems due to weak coupling and high energy loss. To address these limitations, this paper presents a novel hybrid S-parameter model approach by integrating S-parameter theory with two-port network analysis to improve accuracy and reduce complexity. Based on this model, a novel double-side CL compensation scheme was designed, significantly enhancing the UPT system’s performance while simplifying the compensation circuit design using the Smith chart. Experimental results demonstrate that the proposed scheme enhances efficiency to 2.14% and increases output power to 13.5 mW, significantly improving the transmission performance of the UPT system in the air and offering an effective and practical solution. Full article
(This article belongs to the Section Intelligent Sensors)
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32 pages, 5548 KiB  
Article
Analysis of the Impact of Fabric Surface Profiles on the Electrical Conductivity of Woven Fabrics
by Ayalew Gebremariam, Magdalena Tokarska and Nawar Kadi
Materials 2025, 18(11), 2456; https://doi.org/10.3390/ma18112456 - 23 May 2025
Viewed by 527
Abstract
The surface profile and structural alignment of fibers and yarns in fabrics are critical factors affecting the electrical properties of conductive textile surfaces. This study aimed to investigate the impact of fabric surface roughness and the geometrical parameters of woven fabrics on their [...] Read more.
The surface profile and structural alignment of fibers and yarns in fabrics are critical factors affecting the electrical properties of conductive textile surfaces. This study aimed to investigate the impact of fabric surface roughness and the geometrical parameters of woven fabrics on their electrical resistance properties. Surface roughness was assessed using the MicroSpy® Profile profilometer FRT (Fries Research & Technology) Metrology™, while electrical resistance was evaluated using the Van der Pauw method. The findings indicate that rougher fabric surfaces exhibit higher electrical resistance due to surface irregularities and lower yarn compactness. In contrast, smoother fabrics improve conductivity by enhancing surface uniformity and yarn contact. Fabric density, particularly weft density, governs the structural alignment of yarns. A 35% increase in weft density (W19–W27) resulted in a 13–15% reduction in resistance, confirming that denser fabrics facilitate current flow. Higher weft density also increases directional resistance differences, enhancing anisotropic behavior. Angular distribution analysis showed lower resistance and greater anisotropy at perpendicular orientations (0° and 180°, the weft direction; 90° and 270°, the warp direction), while diagonal directions (45°, 135°, 225°, and 315°) exhibited higher resistance. Surface roughness further hindered current flow, whereas increased weft density and surface mass reduced resistance and improved the directional dependencies of the electrical resistances. This analysis was conducted based on research using woven fabrics produced from silver-plated polyamide yarns (Shieldex® 117/17 HCB). These insights support the optimization of these conductive fabrics for smart textiles, wearable sensors, and e-textiles. Fabric variants W19 and W21, with lower resistance variability and better isotropic behavior under the S electrode arrangement, could be proposed as suitable materials for integration into compact sensing systems like heart rate or bio-signal monitors. Full article
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30 pages, 4446 KiB  
Review
Electrical Transport Interplay with Charge Density Waves, Magnetization, and Disorder Tuned by 2D van der Waals Interface Modification via Elemental Intercalation and Substitution in ZrTe3, 2H-TaS2, and Cr2Si2Te6 Crystals
by Xiao Tong, Yu Liu, Xiangde Zhu, Hechang Lei and Cedomir Petrovic
Nanomaterials 2025, 15(10), 737; https://doi.org/10.3390/nano15100737 - 14 May 2025
Viewed by 689
Abstract
Electrical transport in 2D materials exhibits unique behaviors due to reduced dimensionality, broken symmetries, and quantum confinement. It serves as both a sensitive probe for the emergence of coherent electronic phases and a tool to actively manipulate many-body correlated states. Exploring their interplay [...] Read more.
Electrical transport in 2D materials exhibits unique behaviors due to reduced dimensionality, broken symmetries, and quantum confinement. It serves as both a sensitive probe for the emergence of coherent electronic phases and a tool to actively manipulate many-body correlated states. Exploring their interplay and interdependence is crucial but remains underexplored. This review integratively cross-examines the atomic and electronic structures and transport properties of van der Waals-layered crystals ZrTe3, 2H-TaS2, and Cr2Si2Te6, providing a comprehensive understanding and uncovering new discoveries and insights. A common observation from these crystals is that modifying the atomic and electronic interface structures of 2D van der Waals interfaces using heteroatoms significantly influences the emergence and stability of coherent phases, as well as phase-sensitive transport responses. In ZrTe3, substitution and intercalation with Se, Hf, Cu, or Ni at the 2D vdW interface alter phonon–electron coupling, valence states, and the quasi-1D interface Fermi band, affecting the onset of CDW and SC, manifested as resistance upturns and zero-resistance states. We conclude here that these phenomena originate from dopant-induced variations in the lattice spacing of the quasi-1D Te chains of the 2D vdW interface, and propose an unconventional superconducting mechanism driven by valence fluctuations at the van Hove singularity, arising from quasi-1D lattice vibrations. Short-range in-plane electronic heterostructures at the vdW interface of Cr2Si2Te6 result in a narrowed band gap. The sharp increase in in-plane resistance is found to be linked to the emergence and development of out-of-plane ferromagnetism. The insertion of 2D magnetic layers such as Mn, Fe, and Co into the vdW gap of 2H-TaS2 induces anisotropic magnetism and associated transport responses to magnetic transitions. Overall, 2D vdW interface modification offers control over collective electronic behavior, transport properties, and their interplays, advancing fundamental science and nanoelectronic devices. Full article
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16 pages, 5790 KiB  
Article
Understanding the Adsorption Mechanism of Phenol and Para-Chlorophenol onto Sepiolite Clay: A Combined DFT Calculations, Molecular Dynamics Simulations, and Isotherm Analysis
by Abdelhak Khachay, Radia Yous, Razika Khalladi, Hakima Cherifi, Bouthaina Belaid, Maymounah N. Alharthi, Stefano Salvestrini and Lotfi Mouni
Water 2025, 17(9), 1335; https://doi.org/10.3390/w17091335 - 29 Apr 2025
Viewed by 1177
Abstract
This study integrates molecular dynamics (MD) simulations and density functional theory (DFT) computations to elucidate the unique adsorption characteristics of phenol and para-chlorophenol onto sepiolite by examining structural deformation, electronic properties, and adsorption energetics. The hydroxyl group (-OH) of phenol mainly determines its [...] Read more.
This study integrates molecular dynamics (MD) simulations and density functional theory (DFT) computations to elucidate the unique adsorption characteristics of phenol and para-chlorophenol onto sepiolite by examining structural deformation, electronic properties, and adsorption energetics. The hydroxyl group (-OH) of phenol mainly determines its adsorption process since it has a quite negative Mulliken charge (−0.428) and significant electrophilic reactivity (fi+ = 0.090), therefore enabling strong hydrogen bonding with the silanol (-SiOH) groups of sepiolite. By π-π interactions with the electron-rich siloxane (-Si-O-Si-) surfaces, the aromatic carbons in phenol improve stability. The close molecular structure allows minimum deformation energy (Edef = 94.18 kcal/mol), hence optimizing alignment with the sepiolite surface. The much negative adsorption energy (Eads = −349.26 kcal/mol) of phenol supports its further thermodynamic stability. Conversely, because of its copious chlorine (-Cl) component, para-chlorophenol runs against steric and electrical obstacles. The virtually neutral Mulliken charge (−0.020) limits electrostatic interactions even if the chlorine atom shows great electrophilicity (fi+ = 0.278). Chlorine’s electron-withdrawing action lowers the hydroxyl group’s (fi+ = 0.077) reactivity, hence lowering hydrogen bonding. Moreover, para-chlorophenol shows strong deformation energy (Edef = 102.33 kcal/mol), which causes poor alignment and less access to high-affinity sites. With less negative than phenol, the adsorption energy for para-chlorophenol (Eads = −317.53 kcal/mol) indicates its reduced thermodynamic affinity. Although more evident in para-chlorophenol because of the polarizable chlorine atom, van der Waals interactions do not balance its steric hindrance and reduced electrostatic interactions. With a maximum Qmax = 0.78 mmol/g, isotherm models confirm the remarkable adsorption capability of phenol in contrast to Qmax = 0.66 mmol/g for para-chlorophenol. By hydrogen bonding and π-cation interactions, phenol builds a dense and structured adsorption layer, and para-chlorophenol shows a chaotic organization with reduced site use. Supported by computational approaches and experimental validation, the results provide a comprehensive knowledge of adsorption mechanisms and provide a basis for the design of adsorbents catered for particular organic pollutants. Full article
(This article belongs to the Section Wastewater Treatment and Reuse)
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16 pages, 4940 KiB  
Article
Substrate and Doping Effects on the Growth Aspects of Zinc Oxide Thin Films Developed on a GaN Substrate by the Sputtering Technique
by R. Perumal, Lakshmanan Saravanan and Jih-Hsin Liu
Processes 2025, 13(4), 1257; https://doi.org/10.3390/pr13041257 - 21 Apr 2025
Viewed by 666
Abstract
A one-micron-thick pure zinc oxide (ZnO) and nitrogen-doped zinc oxide (N-ZnO) film were fabricated on p-type, pristine (non-porous), and porous gallium nitride (GaN) substrates using a radio frequency (RF) sputtering technique at room temperature. The doping medium was nitrogen gas, which has a [...] Read more.
A one-micron-thick pure zinc oxide (ZnO) and nitrogen-doped zinc oxide (N-ZnO) film were fabricated on p-type, pristine (non-porous), and porous gallium nitride (GaN) substrates using a radio frequency (RF) sputtering technique at room temperature. The doping medium was nitrogen gas, which has a flow rate that ranges from 0 to 10 sccm (0 sccm refers to pure ZnO). The photoelectrochemical etching process, using ultraviolet light, was employed to etch the wafer surface and create a porous GaN substrate. ZnO films were developed on GaN with ZnO powder as the target material under vacuum conditions. This research aimed to investigate how variations in substrate and doping influenced the structural, optical, and electrical characteristics of the resulting thin films. The SEM images indicated that the pores developed on the etched GaN surface had a spherical shape. The A1 (LO) phonon peak at 750.2 cm−1 was observed in the Raman spectrum of the etched porous GaN. The X-ray diffraction (XRD) analysis confirmed that the films grown on GaN possessed a hexagonal wurtzite structure and the observed peak shift of (101) in all N-ZnO films suggested interstitial nitrogen doping. For the N-ZnO films, the UV-visible cut-off wavelength shifted towards the blue region. The root mean square (RMS) roughness of the N-ZnO films, measured using atomic force microscopy (AFM), was found to decrease with an increasing N-doping concentration. The 10 sccm sample exhibited the lowest roughness value of 1.1 nm, whereas the pure ZnO film showed the highest roughness of 3.4 nm. The N-ZnO thin films were found to exhibit p-type conductivity, as computed by Hall measurements using the van der Pauw method, and the higher value of carrier concentration obtained for the nitrogen gas flow rate of 8 sccm was 5.29 × 1021 cm−3. Full article
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27 pages, 2344 KiB  
Article
Decision-Making on Key Factors Driving the Demand for Electric Vehicles
by Ondrej Stopka, Vladimír Ľupták, Anna Borucka, Mária Stopková, Branislav Šarkan and Tomáš Kalina
Appl. Sci. 2025, 15(7), 3982; https://doi.org/10.3390/app15073982 - 4 Apr 2025
Viewed by 847
Abstract
The article presents a research study dealing with the issue of identifying the crucial criteria driving the demand for electric vehicles and decision-making on the ideal electric vehicle choice for the company under investigation. Specifically, the research aimed to identify key factors influencing [...] Read more.
The article presents a research study dealing with the issue of identifying the crucial criteria driving the demand for electric vehicles and decision-making on the ideal electric vehicle choice for the company under investigation. Specifically, the research aimed to identify key factors influencing the decision-making process to purchase electric vans and to propose adequate recommendations when applying adequate multi-criteria decision-making methods, namely, ELECTRE I and PROMETHEE II, in the Czech and Slovak market conditions. The present survey identified six key criteria: mileage, load-carrying capacity, recharging speed, purchase price, load-bearing capacity, and electricity consumption. Based on the expert team preferences, the criteria weights were calculated, followed by data normalization and the application of both methods to evaluate individual vehicle models. Using the ELECTRE I method, the options were classified as either preferred (dominant) or unpreferred (undominant), while the PROMETHEE II ranked them from the best to the worst, preserving viable alternatives should the preferred model be unavailable. The study concludes by emphasizing the relevance of these methods in optimizing the selection of sustainable transport solutions and their broader applicability in the decision-making process on transport and mobility. Full article
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