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13 pages, 3099 KiB  
Article
Two-Dimensional Porous Beryllium Trinitride Monolayer as Multifunctional Energetic Material
by Jiaxin Jiang, Qifan Hu, Weiyi Wang and Hongyan Guo
Nanomaterials 2025, 15(13), 1004; https://doi.org/10.3390/nano15131004 - 29 Jun 2025
Viewed by 380
Abstract
Polynitrogen compounds have broad applications in the field of high-energy materials, making the exploration of two-dimensional polynitride materials with both novel properties and practical utility a highly attractive research challenge. Through global structure search methods and first-principles theoretical calculations at the Perdew–Burke–Ernzerhof (PBE) [...] Read more.
Polynitrogen compounds have broad applications in the field of high-energy materials, making the exploration of two-dimensional polynitride materials with both novel properties and practical utility a highly attractive research challenge. Through global structure search methods and first-principles theoretical calculations at the Perdew–Burke–Ernzerhof (PBE) level of density functional theory (DFT), the globally minimum-energy configuration of a novel planar BeN3 monolayer (tetr-2D-BeN3) is predicted. This material exhibits a planar quasi-isotropic structure containing pentagonal, hexagonal, and dodecagonal rings, as well as “S”-shaped N6 polymeric units, exhibiting a high energy density of 3.34 kJ·g−1, excellent lattice dynamic stability and thermal stability, an indirect bandgap of 2.66 eV (HSE06), high carrier mobility, and ultraviolet light absorption capacity. In terms of mechanical properties, it shows a low in-plane Young’s stiffness of 52.3–52.9 N·m−1 and a high in-plane Poisson’s ratio of 0.55–0.56, indicating superior flexibility. Furthermore, its porous structure endows it with remarkable selectivity for hydrogen (H2) and argon (Ar) gas separation, achieving a maximum selectivity of up to 1023 (He/Ar). Therefore, the tetr-2D-BeN3 monolayer represents a multifunctional two-dimensional polynitrogen-based energetic material with potential applications in energetic materials, flexible semiconductor devices, ductile materials, ultraviolet photodetectors, and other fields, thereby expanding the design possibilities for polynitride materials. Full article
(This article belongs to the Special Issue Theoretical Calculation Study of Nanomaterials: 2nd Edition)
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29 pages, 9078 KiB  
Article
Reliability Design on the Output Shaft of Shearer Cutting Units Based on Correlated Failure Modes
by Jiayi Fan and Lijuan Zhao
Symmetry 2025, 17(6), 858; https://doi.org/10.3390/sym17060858 - 31 May 2025
Viewed by 354
Abstract
To improve the reliability of the shearer output shaft in coal seams with gangue, taking the MG400/951-WD shearer model as the research object, a test system for the physical and mechanical properties of coal seam samples containing gangue was established. Based on the [...] Read more.
To improve the reliability of the shearer output shaft in coal seams with gangue, taking the MG400/951-WD shearer model as the research object, a test system for the physical and mechanical properties of coal seam samples containing gangue was established. Based on the coal breaking theory, the impact load of the spiral drum in a coal seam with gangue was simulated. Combined with rigid-flexible coupling virtual prototype technology, a rigid-flexible coupling virtual prototype model of a shearer with an output shaft as the modal neutral file was established. The output shaft is a typical symmetrical part, and it is of great significance to analyze it by using dynamic theory and mechanical reliability theory. The shearer system modal, the stress distribution of output shaft, and vibration characteristics were obtained by dynamic simulation. Based on resonance failure criterion and combined with a neural network, the output shaft stress reliability, vibration reliability, amplitude reliability, and reliability sensitivity were analyzed under relevant failure modes. The state function of the output shaft reliability optimization design was established, and the structural evolution algorithm obtained the optimal design variables. The results show that the maximum stress of the output shaft is reduced by 14.06%, the natural frequency of the output shaft is increased, the amplitude of the output shaft is reduced by 31.13%, and the reliability of the output shaft is improved. The combination of rigid-flexible coupling virtual prototype technology, reliability sensitivity design theory considering correlated failure modes, and structural evolution algorithm provides a more reliable analysis method for the reliability analysis and design of mechanical equipment transmission mechanisms, which can enhance the reliability of the shearer’s cutting unit and improve safety in fully mechanized coal mining faces. The proposed methodology demonstrates broad applicability in the reliability analysis of critical components for mining machinery, exhibiting universal adaptability across various operational scenarios. Full article
(This article belongs to the Section Engineering and Materials)
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25 pages, 3751 KiB  
Article
ORAN-HAutoscaling: A Scalable and Efficient Resource Optimization Framework for Open Radio Access Networks with Performance Improvements
by Sunil Kumar
Information 2025, 16(4), 259; https://doi.org/10.3390/info16040259 - 23 Mar 2025
Viewed by 866
Abstract
Open Radio Access Networks (ORANs) are transforming the traditional telecommunications landscape by offering more flexible, vendor-independent solutions. Unlike previous systems, which relied on rigid, vertical configurations, ORAN introduces network programmability that is AI-driven and horizontally scalable. This shift is facilitated by modern container [...] Read more.
Open Radio Access Networks (ORANs) are transforming the traditional telecommunications landscape by offering more flexible, vendor-independent solutions. Unlike previous systems, which relied on rigid, vertical configurations, ORAN introduces network programmability that is AI-driven and horizontally scalable. This shift is facilitated by modern container orchestrators, such as Kubernetes and Red Hat OpenShift, which simplify the development and deployment of components such as gNB, CU/DU, and RAN Intelligent Controllers (RICs). While these advancements help reduce costs by enabling shared infrastructure, they also create new challenges in meeting ORAN’s stringent latency requirements, especially when managing large-scale xApp deployments. Near-RTRICs are responsible for controlling xApps that must adhere to tight latency constraints, often less than one second. Current orchestration methods fail to meet these demands, as they lack the required scalability and long latencies. Additionally, non-API-based E2AP (over SCTP) further complicates the scaling process. To address these challenges, we introduce ORAN-HAutoscaling, a framework designed to enable horizontal scaling through Kubernetes. This framework ensures that latency constraints are met while supporting large-scale xApp deployments with optimal resource utilization. ORAN-HAutoscaling dynamically allocates and distributes xApps into scalable pods, ensuring that central processing unit (CPU) utilization remains efficient and latency is minimized, thus improving overall performance. Full article
(This article belongs to the Section Information Systems)
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16 pages, 968 KiB  
Article
Increasing Electric Vehicle Charger Availability with a Mobile, Self-Contained Charging Station
by Robert Serrano, Arifa Sultana, Declan Kavanaugh and Hongjie Wang
Sustainability 2025, 17(6), 2767; https://doi.org/10.3390/su17062767 - 20 Mar 2025
Viewed by 1517
Abstract
As the transition to sustainable transportation has accelerated with the rise of electric vehicles (EVs), ensuring drivers have access to charging to maximize the electric miles driven is critical to lowering carbon emissions in the transportation sector. Limited charging station capacity and poor [...] Read more.
As the transition to sustainable transportation has accelerated with the rise of electric vehicles (EVs), ensuring drivers have access to charging to maximize the electric miles driven is critical to lowering carbon emissions in the transportation sector. Limited charging station capacity and poor reliability, especially during peak travel times, long-distance travels, holidays, and events, have hindered the adoption of EVs and threaten the progress toward reducing greenhouse gas emissions. Adaptive, flexible deployment strategies combined with innovative approaches integrating mobility and renewable energy are essential to address these systemic challenges and bridge the current infrastructure gap. To address these challenges, this study proposes a self-contained, mobile charging station (MCS). Designed for rapid deployment, the proposed MCS increases charging capacity during demand surges while minimizing reliance on fossil fuels. The feasibility of integrating a solar canopy with this MCS to further reduce carbon emissions is also studied. This study weighed the pros and cons of differing cell chemistries, sized the battery using data provided by the United States’ largest public CPO, and discussed the feasibility of a solar canopy for off-grid energy. Full article
(This article belongs to the Special Issue Effects of CO2 Emissions Control on Transportation and Its Energy Use)
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18 pages, 8425 KiB  
Article
A New Method Proposed for Analyzing Airflow Dynamics in Negative Pressure Isolation Chambers Using Particle Image Velocimetry
by Min Jae Oh, Jung Min Moon, Seung Cheol Ko, Min Ji Kim, Ki Sub Sung, Jung Woo Lee, Ju Young Hong, Joon Sang Lee and Yong Hyun Kim
Bioengineering 2025, 12(3), 302; https://doi.org/10.3390/bioengineering12030302 - 17 Mar 2025
Cited by 1 | Viewed by 694
Abstract
The COVID-19 pandemic has highlighted the significant infection risks posed by aerosol generating procedures (AGPs). We developed a hood that covers the patient’s respiratory area, incorporating a negative pressure system to contain aerosols. This study analyzed the movement and containment of aerosols within [...] Read more.
The COVID-19 pandemic has highlighted the significant infection risks posed by aerosol generating procedures (AGPs). We developed a hood that covers the patient’s respiratory area, incorporating a negative pressure system to contain aerosols. This study analyzed the movement and containment of aerosols within a developed negative pressure isolation chamber. Using particle image velocimetry (PIV) technology, in the optimized design, the characteristics of aerosols were analyzed under both negative and non-negative pressure conditions. The results demonstrated that in the absence of negative pressure, droplets dispersed widely, with diffusion angles ranging from 26.9° to 34.2°, significantly increasing the risk of external leakage. When negative pressure was applied, the diffusion angles narrowed to 20.0–35.1° and inward airflow effectively directed droplets away from the chamber boundary, preventing external dispersion. Additionally, sensor data measuring particle concentrations confirmed that droplets smaller than 10 µm were fully contained under negative pressure, strongly supporting the chamber’s effectiveness. The strong agreement between PIV flow patterns and sensor measurements underscores the reliability of the experimental methodology. These findings highlight the chamber’s ability to suppress external leakage while offering superior flexibility and portability compared to conventional isolation systems, making it ideal for emergency responses, mobile healthcare units, and large-scale infectious disease outbreaks. Full article
(This article belongs to the Section Biosignal Processing)
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16 pages, 725 KiB  
Article
Virtualization vs. Containerization, a Comparative Approach for Application Deployment in the Computing Continuum Focused on the Edge
by Hamish Sturley, Augustin Fournier, Andoni Salcedo-Navarro, Miguel Garcia-Pineda and Jaume Segura-Garcia
Future Internet 2024, 16(11), 427; https://doi.org/10.3390/fi16110427 - 19 Nov 2024
Cited by 3 | Viewed by 2902
Abstract
With the emergence of containerization 10 years ago, we saw a compact, convenient and portable way of running apps directly concurrently with virtualization. The major difference is in the architecture. Containers share the same kernel as the guest and then do not virtualize [...] Read more.
With the emergence of containerization 10 years ago, we saw a compact, convenient and portable way of running apps directly concurrently with virtualization. The major difference is in the architecture. Containers share the same kernel as the guest and then do not virtualize low-layer components like the Central Processing Unit (CPU). On the one hand, they are lighter and more flexible than virtual machines (VMs). On the other hand, VMs can more precisely meet the low-layer needs and are completely autonomous systems. Nowadays, what is the best architecture to use to develop an application? In this paper, we will study the two main virtual methods of deploying this. We will compare both methods on several criteria: compatibility based on user experience and the ease of installation/deployment, scalability based on the automatic elasticity facing the workload and energy efficiency in terms of energy and computer resources. After the tests, we conclude that the containerization option is the most ecologically advantageous option in terms of energy consumption. Full article
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11 pages, 2245 KiB  
Article
Metasurface-Based Image Classification Using Diffractive Deep Neural Network
by Kaiyang Cheng, Cong Deng, Fengyu Ye, Hongqiang Li, Fei Shen, Yuancheng Fan and Yubin Gong
Nanomaterials 2024, 14(22), 1812; https://doi.org/10.3390/nano14221812 - 12 Nov 2024
Cited by 1 | Viewed by 2004
Abstract
The computer-assisted inverse design of photonic computing, especially by leveraging artificial intelligence algorithms, offers great convenience to accelerate the speed of development and improve calculation accuracy. However, traditional thickness-based modulation methods are hindered by large volume and difficult fabrication process, making it hard [...] Read more.
The computer-assisted inverse design of photonic computing, especially by leveraging artificial intelligence algorithms, offers great convenience to accelerate the speed of development and improve calculation accuracy. However, traditional thickness-based modulation methods are hindered by large volume and difficult fabrication process, making it hard to meet the data-driven requirements of flexible light modulation. Here, we propose a diffractive deep neural network (D2NN) framework based on a three-layer all-dielectric phased transmitarray as hidden layers, which can perform the classification of handwritten digits. By tailoring the radius of a silicon nanodisk of a meta-atom, the metasurface can realize the phase profile calculated by D2NN and maintain a relative high transmittance of 0.9 at a wavelength of 600 nm. The designed image classifier consists of three layers of phase-only metasurfaces, each of which contains 1024 units, mimicking a fully connected neural network through the diffraction of light fields. The classification task of handwriting digits from the ‘0’ to ‘5’ dataset is verified, with an accuracy of over 90% on the blind test dataset, as well as demonstrated by the full-wave simulation. Furthermore, the performance of the more complex animal image classification task is also validated by increasing the number of neurons to enhance the connectivity of the neural network. This study may provide a possible solution for practical applications such as biomedical detection, image processing, and machine vision based on all-optical computing. Full article
(This article belongs to the Special Issue Linear and Nonlinear Optical Properties of Nanomaterials)
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21 pages, 5459 KiB  
Article
Fault Localization in Multi-Terminal DC Distribution Networks Based on PSO Algorithm
by Mingyuan Wang and Yan Xu
Electronics 2024, 13(17), 3420; https://doi.org/10.3390/electronics13173420 - 28 Aug 2024
Cited by 2 | Viewed by 1122
Abstract
Flexible DC power grids are widely recognized as an important component of building smart grids. Compared with traditional AC power grids, flexible DC power grids have strong technical advantages in islanding power supplies, distributed power supplies, regional power supplies, and AC system interconnection. [...] Read more.
Flexible DC power grids are widely recognized as an important component of building smart grids. Compared with traditional AC power grids, flexible DC power grids have strong technical advantages in islanding power supplies, distributed power supplies, regional power supplies, and AC system interconnection. In multi-terminal flexible DC power grids containing renewable energy sources such as solar and wind power, due to the instability and intermittency of renewable energy, it is usually necessary to add energy storage units to pre-regulate the power of the multi-terminal flexible DC power grid in islanded operation. Aiming at the important problem of large current impact and serious consequences when the flexible DC distribution network fails, a combined location method combining an improved impedance method (series current-limiting reactors at both ends of the line to obtain a more accurate current differential value) and a particle swarm optimization algorithm is proposed. Initially, by establishing the enhanced impedance model, the differential variables under the conditions of inter-electrode short-circuit and single-pole grounding fault can be obtained. Then tailor-made fitness functions are designed for these two models to optimize parameter identification. Subsequently, the iterative parameters of the particle swarm optimization algorithm are fine-tuned, giving it dynamic sociality and self-learning ability in the iterative process, which significantly improves the convergence speed and successfully avoids local optimization. Finally, various fault types in a six-terminal DC distribution network are simulated and analyzed by MATLAB, and the results show that this method has good accuracy and robustness. This research provides strong theoretical and methodological support for improving the safety and reliability of DC distribution systems. Full article
(This article belongs to the Special Issue Advanced Online Monitoring and Fault Diagnosis of Power Equipment)
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36 pages, 28072 KiB  
Article
Four-Wire Three-Level NPC Shunt Active Power Filter Using Model Predictive Control Based on the Grid-Tied PV System for Power Quality Enhancement
by Zoubida Amrani, Abdelkader Beladel, Abdellah Kouzou, Jose Rodriguez and Mohamed Abdelrahem
Energies 2024, 17(15), 3822; https://doi.org/10.3390/en17153822 - 2 Aug 2024
Cited by 1 | Viewed by 1738
Abstract
The primary objective of this paper focuses on developing a control approach to improve the operational performance of a three-level neutral point clamped (3LNPC) shunt active power filter (SAPF) within a grid-tied PV system configuration. Indeed, this developed control approach, based on the [...] Read more.
The primary objective of this paper focuses on developing a control approach to improve the operational performance of a three-level neutral point clamped (3LNPC) shunt active power filter (SAPF) within a grid-tied PV system configuration. Indeed, this developed control approach, based on the used 3LNPC-SAPF topology, aims to ensure the seamless integration of a photovoltaic system into the three-phase four-wire grid while effectively mitigating grid harmonics, grid current unbalance, ensuring grid unit power factor by compensating the load reactive power, and allowing power sharing with the grid in case of an excess of generated power from the PV system, leading to overall high power quality at the grid side. This developed approach is based initially on the application of the four-wire instantaneous p-q theory for the identification of the reference currents that have to be injected by the 3LNPC-SAPF in the grid point of common coupling (PCC). Whereas, the 3LNPC is controlled based on using the finite control set model predictive control (FCS-MPC), which can be accomplished by determining the convenient set of switch states leading to the voltage vector, which is the most suitable to ensure the minimization of the selected cost function. Furthermore, the used topology requires a constant DC-link voltage and balanced split-capacitor voltages at the input side of the 3LNPN. Hence, the cost function is adjusted by the addition of another term with a selected weighting factor related to these voltages to ensure their precise control following the required reference values. However, due to the random changes in solar irradiance and, furthermore, to ensure efficient operation of the proposed topology, the PV system is connected to the 3LNPN-SAPF via a DC/DC boost converter to ensure the stability of the 3LNPN input voltage within the reference value, which is achieved in this paper based on the use of the maximum power point tracking (MPPT) technique. For the validation of the proposed control technique and the functionality of the used topology, a set of simulations has been presented and investigated in this paper following different irradiance profile scenarios such as a constant irradiance profile and a variables irradiance profile where the main aim is to prove the effectiveness and flexibility of the proposed approach under variable irradiance conditions. The obtained results based on the simulations carried out in this study demonstrate that the proposed control approach with the used topology under different loads such as linear, non-linear, and unbalanced can effectively reduce the harmonics, eliminating the unbalance in the currents and compensating for the reactive component contained in the grid side. The obtained results prove also that the proposed control ensures a consistent flow of power based on the sharing principle between the grid and the PV system as well as enabling the efficient satisfaction of the load demand. It can be said that the proposal presented in this paper has been proven to have many dominant features such as the ability to accurately estimate the power sharing between the grid and the PV system for ensuring the harmonics elimination, the reactive power compensation, and the elimination of the neutral current based on the zero-sequence component compensation, even under variable irradiance conditions. This feature makes the used topology and the developed control a valuable tool for power quality improvement and grid stability enhancement with low cost and under clean energy. Full article
(This article belongs to the Section A2: Solar Energy and Photovoltaic Systems)
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46 pages, 15872 KiB  
Article
Poly(ester imide)s with Low Linear Coefficients of Thermal Expansion and Low Water Uptake (VIII): Structure–Flame Retardancy Relationship
by Masatoshi Hasegawa, Yuta Takeuchi and Takayuki Saito
Polymers 2024, 16(14), 1967; https://doi.org/10.3390/polym16141967 - 10 Jul 2024
Cited by 4 | Viewed by 1375
Abstract
A series of ester-linked tetracarboxylic dianhydrides containing multiple para-phenylene units (TA-pPhs) was synthesized to obtain novel modified polyimides, namely poly(ester imide)s (PEsIs). The flame retardancy and film toughness of PEsIs tended to deteriorate with the structural extension of the repeating [...] Read more.
A series of ester-linked tetracarboxylic dianhydrides containing multiple para-phenylene units (TA-pPhs) was synthesized to obtain novel modified polyimides, namely poly(ester imide)s (PEsIs). The flame retardancy and film toughness of PEsIs tended to deteriorate with the structural extension of the repeating units (or monomers) via ester groups. To identify the structural factors necessary for achieving the highest flame retardancy rank (UL-94, V-0), we systematically investigated the structure–property relationships of a series of TA-pPh-based PEsIs. Among them, a PEsI derived from para-quaterphenylene-containing TA-pPh (TA-DPQP) and p-phenylenediamine (p-PDA) exhibited the best property combination, featuring an extremely high glass transition temperature (Tg), very low linear coefficient of thermal expansion (CTE), low water uptake (WA), ultralow linear coefficient of humidity (hygroscopic) expansion (CHE), unexpectedly high film toughness, and excellent flame retardancy (V-0 rank). Moreover, we examined the effects of substituents of TA-pPh and discussed the mode of action for the increased film toughness. This study also investigated the structure–property relationship for a series of PEsIs derived from isomeric naphthalene-containing tetracarboxylic dianhydrides. Some of the PEsIs obtained in this study, such as the TA-DPQP/p-PDA system, hold promise as novel high-temperature dielectric substrates for use in flexible printed circuits. Full article
(This article belongs to the Section Polymer Membranes and Films)
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14 pages, 3907 KiB  
Article
Adhesion and Transparency Enhancement between Flexible Polyimide-PDMS Copolymerized Film and Copper Foil for LED Transparent Screen
by Xinming Wang, Yuting Zhao, Heming Li, Weiguo Gao, Yan Liu, Anning Sun, Ke Ma, Zhizhi Hu and Yongqi Wang
Polymers 2024, 16(11), 1591; https://doi.org/10.3390/polym16111591 - 4 Jun 2024
Cited by 4 | Viewed by 2455
Abstract
With the increasing demand for innovative electronic products, LED transparent screens are gradually entering the public eye. Polyimide (PI) materials combine high temperature resistance and high transparency, which can be used to prepare flexible copper-clad laminate substrates. The physical and chemical properties of [...] Read more.
With the increasing demand for innovative electronic products, LED transparent screens are gradually entering the public eye. Polyimide (PI) materials combine high temperature resistance and high transparency, which can be used to prepare flexible copper-clad laminate substrates. The physical and chemical properties of PI materials differ from copper, such as their thermal expansion coefficients (CTEs), surface energy, etc. These differences affect the formation and stability of the interface between copper and PI films, resulting in a short life for LED transparent screens. To enhance PI-copper interfacial adhesion, aminopropyl-terminated polydimethylsiloxane (PDMS) can be used to increase the adhesive ability. Two diamine monomers with a trifluoromethyl structure and a sulfone group structure were selected in this research. Bisphenol type A diether dianhydride is a dianhydride monomer. All three of the above monomers have non−coplanar structures and flexible structural units. The adhesion and optical properties can be improved between the interface of the synthesized PI films and copper foil. PI films containing PDMS 0, 1, 3, and 5 wt% were analyzed using UV spectroscopy. The transmittance of the PI-1/3%, PI-1/5%, PI-2/3%, and PI-2/5% films were all more than 80% at 450 nm. Meanwhile, the Td 5% and Td 10% heat loss and Tg temperatures decreased gradually with the increase in PDMS. The peel adhesion of PI-copper foil was measured using a 180° peel assay. The effect of PDMS addition on peel adhesion was analyzed. PIs-3% films had the greatest peeling intensities of 0.98 N/mm and 0.85 N/mm. Full article
(This article belongs to the Special Issue Mechanical Behaviors and Properties of Polymer Materials)
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13 pages, 4596 KiB  
Article
Polyaniline-Based Flexible Sensor for pH Monitoring in Oxidizing Environments
by Liam Bignall, Claire Magnenet, Catheline Ramsamy, Sophie Lakard, Simon Vassal and Boris Lakard
Chemosensors 2024, 12(6), 97; https://doi.org/10.3390/chemosensors12060097 - 3 Jun 2024
Cited by 5 | Viewed by 2556
Abstract
Measuring pH in oxidizing solutions is a crucial issue in areas such as aquaculture, water treatment, industrial chemistry, and environmental analysis. For this purpose, a low-cost potentiometric flexible sensor using a polymer film as a pH-sensitive material has been developed in this study. [...] Read more.
Measuring pH in oxidizing solutions is a crucial issue in areas such as aquaculture, water treatment, industrial chemistry, and environmental analysis. For this purpose, a low-cost potentiometric flexible sensor using a polymer film as a pH-sensitive material has been developed in this study. The sensor consists in a polyaniline film electrodeposited from a sulfuric acid solution on a gold electrode previously deposited on a flexible polyimide substrate. The resulting polyaniline-based pH sensors showed an interesting performance detection in aqueous solution, leading to sensitive (73.4 mV per unit pH) and reproducible (standard deviation of 1.75) responses over the entire pH range from 3 to 8. On the contrary, they were inoperative in the presence of oxidizing hypochlorite ions. Thus, other polyaniline films were electrodeposited in the presence of cetyltrimethylammonium bromide or Tritonx100 surfactant in an attempt to improve the sensing performance of the pH sensors in oxidizing solutions. The pH sensors based on polyaniline and Tritonx100 surfactant were then found to be sensitive (62.3 mV per unit pH) and reproducible (standard deviation of 1.52) in aqueous solutions containing hypochlorite ions. All polyaniline films were also characterized by profilometry and electronic microscopy to correlate the physicochemical features with the performance of the sensors. Full article
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15 pages, 4842 KiB  
Article
Cocatalytic Activity of the Furfuryl and Oxanorbornane-Substituted Guanidines in the Aldol Reaction Catalyzed by (S)-Proline
by Luka Barešić, Monika Marijanović, Irena Dokli, Davor Margetić and Zoran Glasovac
Int. J. Mol. Sci. 2024, 25(10), 5570; https://doi.org/10.3390/ijms25105570 - 20 May 2024
Viewed by 1453
Abstract
This work investigated the cocatalytic activity of recently prepared guanidinium salts containing an oxanorbornane subunit in an (S)-proline-catalyzed aldol reaction. The activity was interpreted by the diastereoselectivity of the reaction (anti/syn ratio) and for the most interesting polycyclic [...] Read more.
This work investigated the cocatalytic activity of recently prepared guanidinium salts containing an oxanorbornane subunit in an (S)-proline-catalyzed aldol reaction. The activity was interpreted by the diastereoselectivity of the reaction (anti/syn ratio) and for the most interesting polycyclic guanidinium salt, the enantioselectivity of the reaction was determined. The results indicated a negative impact on the oxanorbornane unit if present as the flexible substituent. For most of the tested aldehydes, the best cocatalysts provided enantioselectivities above 90% and above 95% at room temperature and 0 °C, respectively, culminating in >99.5% for 4–chloro– and 2–nitrobenzaldehyde as the substrate. The barriers for forming four possible enantiomers were calculated and the results for two anti–enantiomers are qualitatively consistent with the experiment. Obtained results suggest that the representatives of furfurylguanidinium and rigid polycyclic oxanorbornane-substituted guanidinium salts are good lead structures for developing new cocatalysts by tuning the chemical space around the guanidine moiety. Full article
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16 pages, 624 KiB  
Article
Flexible Techniques to Detect Typical Hidden Errors in Large Longitudinal Datasets
by Renato Bruni, Cinzia Daraio and Simone Di Leo
Symmetry 2024, 16(5), 529; https://doi.org/10.3390/sym16050529 - 28 Apr 2024
Viewed by 1287
Abstract
The increasing availability of longitudinal data (repeated numerical observations of the same units at different times) requires the development of flexible techniques to automatically detect errors in such data. Besides standard types of errors, which can be treated with generic error correction techniques, [...] Read more.
The increasing availability of longitudinal data (repeated numerical observations of the same units at different times) requires the development of flexible techniques to automatically detect errors in such data. Besides standard types of errors, which can be treated with generic error correction techniques, large longitudinal datasets may present specific problems not easily traceable by the generic techniques. In particular, after applying those generic techniques, time series in the data may contain trends, natural fluctuations and possible surviving errors. To study the data evolution, one main issue is distinguishing those elusive errors from the rest, which should be kept as they are and not flattened or altered. This work responds to this need by identifying some types of elusive errors and by proposing a statistical-mathematical approach to capture their complexity that can be applied after the above generic techniques. The proposed approach is based on a system of indicators and works at the formal level by studying the differences between consecutive values of data series and the symmetries and asymmetries of these differences. It operates regardless of the specific meaning of the data and is thus applicable in a variety of contexts. We implement this approach in a relevant database of European Higher Education institutions (ETER) by analyzing two key variables: “Total academic staff” and “Total number of enrolled students”, which are two of the most important variables, often used in empirical analysis as a proxy for size, and are considered by policymakers at the European level. The results are very promising. Full article
(This article belongs to the Topic Decision-Making and Data Mining for Sustainable Computing)
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17 pages, 12960 KiB  
Article
Photopolymerization Pattern of New Methacrylate Cellulose Acetate Derivatives
by Ioana-Sabina Trifan, Andreea L. Chibac-Scutaru, Violeta Melinte and Sergiu Coseri
Polymers 2024, 16(4), 560; https://doi.org/10.3390/polym16040560 - 19 Feb 2024
Cited by 1 | Viewed by 2054
Abstract
Polymeric photocrosslinked networks, of particular interest in the design of materials with targeted characteristics, can be easily prepared by grafting light-sensitive moieties, such as methacrylates, on polymeric chains and, after photochemical reactions, provide materials with multiple applications via photopolymerization. In this work, photopolymerizable [...] Read more.
Polymeric photocrosslinked networks, of particular interest in the design of materials with targeted characteristics, can be easily prepared by grafting light-sensitive moieties, such as methacrylates, on polymeric chains and, after photochemical reactions, provide materials with multiple applications via photopolymerization. In this work, photopolymerizable urethane–methacrylate sequences were attached to free hydroxyl units of cellulose acetate chains in various proportions (functionalization degree from 5 to 100%) to study the properties of the resulting macromolecules and the influence of the cellulosic material structure on the double bond conversion degree. Additionally, to manipulate the properties of the photocured systems, the methacrylate-functionalized cellulose acetate derivatives were mixed with low molecular weight dimethacrylate derivatives (containing castor oil and polypropylene glycol flexible chains), and the influence of UV-curable composition on the photopolymerization parameters being studied. The achieved data reveal that the addition of dimethacrylate comonomers augmented the polymerization rates and conversion degrees, leading to polymer networks with various microstructures. Full article
(This article belongs to the Collection Biopolymers: Synthesis and Properties)
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