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20 pages, 2222 KiB  
Article
Multi-Sensor Heterogeneous Signal Fusion Transformer for Tool Wear Prediction
by Ju Zhou, Xinyu Liu, Qianghua Liao, Tao Wang, Lin Wang and Pin Yang
Sensors 2025, 25(15), 4847; https://doi.org/10.3390/s25154847 (registering DOI) - 6 Aug 2025
Abstract
In tool wear monitoring, the efficient fusion of multi-source sensor signals poses significant challenges due to their inherent heterogeneous characteristics. In this paper, we propose a Multi-Sensor Multi-Domain feature fusion Transformer (MSMDT) model that achieves precise tool wear prediction through innovative feature engineering [...] Read more.
In tool wear monitoring, the efficient fusion of multi-source sensor signals poses significant challenges due to their inherent heterogeneous characteristics. In this paper, we propose a Multi-Sensor Multi-Domain feature fusion Transformer (MSMDT) model that achieves precise tool wear prediction through innovative feature engineering and cross-modal self-attention mechanisms. Specifically, we first develop a physics-aware feature extraction framework, where time-domain statistical features, frequency-domain energy features, and wavelet packet time–frequency features are systematically extracted for each sensor type. This approach constructs a unified feature matrix that effectively integrates the complementary characteristics of heterogeneous signals while preserving discriminative tool wear signatures. Then, a position-embedding-free Transformer architecture is constructed, which enables adaptive cross-domain feature fusion through joint global context modeling and local feature interaction analysis to predict tool wear values. Experimental results on the PHM2010 demonstrate the superior performance of MSMDT, outperforming state-of-the-art methods in prediction accuracy. Full article
(This article belongs to the Section Industrial Sensors)
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13 pages, 5981 KiB  
Article
High-Temperature Oxidation Resistance of Fe-Free AlCoCrNiNb0.2 and AlCoCr0.5NiNb0.2 High-Entropy Alloys
by Olga Samoilova, Svetlana Pratskova, Nataliya Shaburova, Ahmad Ostovari Moghaddam and Evgeny Trofimov
Materials 2025, 18(15), 3701; https://doi.org/10.3390/ma18153701 - 6 Aug 2025
Abstract
The microstructure, phase composition, and high-temperature oxidation resistance of Fe-free AlCoCrNiNb0.2 and AlCoCr0.5NiNb0.2 high-entropy alloys (HEAs) were investigated. In the as-cast HEAs, niobium was found to mainly release as a Laves phase in the interdendritic region, and its solubility [...] Read more.
The microstructure, phase composition, and high-temperature oxidation resistance of Fe-free AlCoCrNiNb0.2 and AlCoCr0.5NiNb0.2 high-entropy alloys (HEAs) were investigated. In the as-cast HEAs, niobium was found to mainly release as a Laves phase in the interdendritic region, and its solubility in the dendrites of the BCC solid solution was about 2 at.%. Both samples exhibited parabolic behavior during 100 h oxidation at 1000 °C and 1100 °C. The AlCoCrNiNb0.2 alloy demonstrated higher resistance to high-temperature oxidation compared to AlCoCr0.5NiNb0.2. The specific weight changes after 100 h of isothermal holding at 1000 °C and 1100 °C were 0.65 mg/cm2 and 1.31 mg/cm2, respectively, which are superior compared to the Fe-containing HEAs. Cr was revealed to play an important role in the oxidation behavior of the HEAs, decreasing the parabolic oxidation rate constant and increasing the activation energy of the oxidation process in the alloys. Full article
(This article belongs to the Special Issue Advanced Science and Technology of High Entropy Materials)
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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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52 pages, 3790 KiB  
Article
The Identification and Analysis of Novel Umami Peptides in Lager Beer and Their Multidimensional Effects on the Sensory Attributes of the Beer Body
by Yashuai Wu, Ruiyang Yin, Liyun Guo, Yumei Song, Xiuli He, Mingtao Huang, Yi Ren, Xian Zhong, Dongrui Zhao, Jinchen Li, Mengyao Liu, Jinyuan Sun, Mingquan Huang and Baoguo Sun
Foods 2025, 14(15), 2743; https://doi.org/10.3390/foods14152743 - 6 Aug 2025
Abstract
This study was designed to systematically identify novel umami peptides in lager beer, clarify their molecular interactions with the T1R1/T1R3 receptor, and determine their specific effects on multidimensional sensory attributes. The peptides were characterized by LC-MS/MS combined with de novo sequencing, and 906 [...] Read more.
This study was designed to systematically identify novel umami peptides in lager beer, clarify their molecular interactions with the T1R1/T1R3 receptor, and determine their specific effects on multidimensional sensory attributes. The peptides were characterized by LC-MS/MS combined with de novo sequencing, and 906 valid sequences were obtained. Machine-learning models (UMPred-FRL, Tastepeptides-Meta, and Umami-MRNN) predicted 76 potential umami peptides. These candidates were docked to T1R1/T1R3 with the CDOCKER protocol, producing 57 successful complexes. Six representative peptides—KSTEL, DELIK, DIGISSK, IEKYSGA, DEVR, and PVPL—were selected for 100 ns molecular-dynamics simulations and MM/GBSA binding-energy calculations. All six peptides stably occupied the narrow cleft at the T1R1/T1R3 interface. Their binding free energies ranked as DEVR (−44.09 ± 5.47 kcal mol−1) < KSTEL (−43.21 ± 3.45) < IEKYSGA (−39.60 ± 4.37) ≈ PVPL (−39.53 ± 2.52) < DELIK (−36.14 ± 3.11) < DIGISSK (−26.45 ± 4.52). Corresponding taste thresholds were 0.121, 0.217, 0.326, 0.406, 0.589, and 0.696 mmol L−1 (DEVR < KSTEL < IEKYSGA < DELIK < PVPL < DIGISSK). TDA-based sensory validation with single-factor additions showed that KSTEL, DELIK, DEVR, and PVPL increased umami scores by ≈21%, ≈22%, ≈17%, and ≈11%, respectively, while DIGISSK and IEKYSGA produced marginal changes (≤2%). The short-chain peptides thus bound with high affinity to T1R1/T1R3 and improved core taste and mouthfeel but tended to amplify certain off-flavors, and the long-chain peptides caused detrimental impacts. Future formulation optimization should balance flavor enhancement and off-flavor suppression, providing a theoretical basis for targeted brewing of umami-oriented lager beer. Full article
(This article belongs to the Topic Advances in Analysis of Food and Beverages, 2nd Edition)
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14 pages, 1527 KiB  
Article
The Effect of the Metal Impurities on the Stability, Chemical, and Sensing Properties of MoSe2 Surfaces
by Danil W. Boukhvalov, Murat K. Rakhimzhanov, Aigul Shongalova, Abay S. Serikkanov, Nikolay A. Chuchvaga and Vladimir Yu. Osipov
Surfaces 2025, 8(3), 56; https://doi.org/10.3390/surfaces8030056 - 5 Aug 2025
Abstract
In this study, we present a comprehensive theoretical analysis of modifications in the physical and chemical properties of MoSe2 upon the introduction of substitutional transition metal impurities, specifically, Ti, V, Cr, Fe, Co, Ni, Cu, W, Pd, and Pt. Wet systematically calculated [...] Read more.
In this study, we present a comprehensive theoretical analysis of modifications in the physical and chemical properties of MoSe2 upon the introduction of substitutional transition metal impurities, specifically, Ti, V, Cr, Fe, Co, Ni, Cu, W, Pd, and Pt. Wet systematically calculated the adsorption enthalpies for various representative analytes, including O2, H2, CO, CO2, H2O, NO2, formaldehyde, and ethanol, and further evaluated their free energies across a range of temperatures. By employing the formula for probabilities, we accounted for the competition among molecules for active adsorption sites during simultaneous adsorption events. Our findings underscore the importance of integrating temperature effects and competitive adsorption dynamics to predict the performance of highly selective sensors accurately. Additionally, we investigated the influence of temperature and analyte concentration on sensor performance by analyzing the saturation of active sites for specific scenarios using Langmuir sorption theory. Building on our calculated adsorption energies, we screened the catalytic potential of doped MoSe2 for CO2-to-methanol conversion reactions. This paper also examines the correlations between the electronic structure of active sites and their associated sensing and catalytic capabilities, offering insights that can inform the design of advanced materials for sensors and catalytic applications. Full article
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21 pages, 3570 KiB  
Article
Performance Studies on a Scaled Model of Dual Oscillating-Buoys WEC with One Pneumatic PTO
by Peiyu Liu, Xiang Rao, Bijun Wu, Zhiwen Yuan and Fuming Zhang
Energies 2025, 18(15), 4151; https://doi.org/10.3390/en18154151 - 5 Aug 2025
Abstract
A hybrid wave energy conversion (WEC) system, integrating a backward bent duct buoy (BBDB) with an oscillating buoy (OB) via a flexible mooring chain, is introduced in this study. Unlike existing hybrid WECs, the proposed system dispenses with rigid mechanical linkages and enables [...] Read more.
A hybrid wave energy conversion (WEC) system, integrating a backward bent duct buoy (BBDB) with an oscillating buoy (OB) via a flexible mooring chain, is introduced in this study. Unlike existing hybrid WECs, the proposed system dispenses with rigid mechanical linkages and enables flexible offshore deployment. Flared BBDB and buoy models with spherical, cylindrical, and semi-capsule shapes are designed and tested experimentally in a wave flume using both regular and irregular wave conditions. The effects of nozzle ratio (NR), coupling distance, buoy draft, and buoy geometry are systematically examined to investigate the hydrodynamic performance and energy conversion characteristics. It is found that NR at 110 under unidirectional airflow produces an optimal balance between pressure response, free surface displacement, and energy conversion efficiency. Energy extraction is significantly influenced by the coupling distance, with the hybrid system achieving maximum performance at a specific normalized spacing. The semi-capsule buoy improves power extraction ability and expands effective bandwidth due to asymmetric shape and coupled motion. These findings provide valuable insights into the coupling mechanism and geometric optimization for hybrid WECs. Full article
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23 pages, 3106 KiB  
Article
Preparation of a Nanomaterial–Polymer Dynamic Cross-Linked Gel Composite and Its Application in Drilling Fluids
by Fei Gao, Peng Xu, Hui Zhang, Hao Wang, Xin Zhao, Xinru Li and Jiayi Zhang
Gels 2025, 11(8), 614; https://doi.org/10.3390/gels11080614 - 5 Aug 2025
Viewed by 25
Abstract
During the process of oil and gas drilling, due to the existence of pores or micro-cracks, drilling fluid is prone to invade the formation. Under the action of hydration expansion of clay in the formation and liquid pressure, wellbore instability occurs. In order [...] Read more.
During the process of oil and gas drilling, due to the existence of pores or micro-cracks, drilling fluid is prone to invade the formation. Under the action of hydration expansion of clay in the formation and liquid pressure, wellbore instability occurs. In order to reduce the wellbore instability caused by drilling fluid intrusion into the formation, this study proposed a method of forming a dynamic hydrogen bond cross-linked network weak gel structure with modified nano-silica and P(AM-AAC). The plugging performance of the drilling fluid and the performance of inhibiting the hydration of shale were evaluated through various experimental methods. The results show that the gel composite system (GCS) effectively optimizes the plugging performance of drilling fluid. The 1% GCS can reduce the linear expansion rate of cuttings to 14.8% and increase the recovery rate of cuttings to 96.7%, and its hydration inhibition effect is better than that of KCl and polyamines. The dynamic cross-linked network structure can significantly increase the viscosity of drilling fluid. Meanwhile, by taking advantage of the liquid-phase viscosity effect and the physical blocking effect, the loss of drilling fluid can be significantly reduced. Mechanism studies conducted using zeta potential measurement, SEM analysis, contact angle measurement and capillary force assessment have shown that modified nano-silica stabilizes the wellbore by physically blocking the nano-pores of shale and changing the wettability of the shale surface from hydrophilic to hydrophobic when the contact angle exceeds 60°, thereby reducing capillary force and surface free energy. Meanwhile, the dynamic cross-linked network can reduce the seepage of free water into the formation, thereby significantly lowering the fluid loss of the drilling fluid. This research provides new insights into improving the stability of the wellbore in drilling fluids. Full article
(This article belongs to the Special Issue Advanced Gels for Oil Recovery (2nd Edition))
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20 pages, 3248 KiB  
Article
Experimental Study on the Hydrodynamic Analysis of a Floating Offshore Wind Turbine Under Focused Wave Conditions
by Hanbo Zhai, Chaojun Yan, Wei Shi, Lixian Zhang, Xinmeng Zeng, Xu Han and Constantine Michailides
Energies 2025, 18(15), 4140; https://doi.org/10.3390/en18154140 - 5 Aug 2025
Viewed by 195
Abstract
The strong nonlinearity of shallow-water waves significantly affects the dynamic response of floating offshore wind turbines (FOWTs), introducing additional complexity in motion behavior. This study presents a series of 1:80-scale experiments conducted on a 5 MW FOWT at a 50 m water depth, [...] Read more.
The strong nonlinearity of shallow-water waves significantly affects the dynamic response of floating offshore wind turbines (FOWTs), introducing additional complexity in motion behavior. This study presents a series of 1:80-scale experiments conducted on a 5 MW FOWT at a 50 m water depth, under regular, irregular, and focused wave conditions. The tests were conducted under regular, irregular, and focused wave conditions. The results show that, under both regular and irregular wave conditions, the platform’s motion and mooring tension increased as the wave period became longer, indicating a greater energy transfer and stronger coupling effects at lower wave frequencies. Specifically, in irregular seas, mooring tension increased by 16% between moderate and high sea states, with pronounced surge–pitch coupling near the natural frequency. Under focused wave conditions, the platform experienced significant surge displacement due to the impact of large wave crests, followed by free-decay behavior. Meanwhile, the pitch amplitude increased by up to 27%, and mooring line tension rose by 16% as the wave steepness intensified. These findings provide valuable insights for the design and optimization of FOWTs in complex marine environments, particularly under extreme wave conditions. Additionally, they contribute to the refinement of relevant numerical simulation methods. Full article
(This article belongs to the Topic Wind, Wave and Tidal Energy Technologies in China)
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17 pages, 1738 KiB  
Article
Evaluation of Optimal Visible Wavelengths for Free-Space Optical Communications
by Modar Dayoub and Hussein Taha
Telecom 2025, 6(3), 57; https://doi.org/10.3390/telecom6030057 - 4 Aug 2025
Viewed by 54
Abstract
Free-space optical (FSO) communications have emerged as a promising complement to conventional radio-frequency (RF) systems due to their high bandwidth, low interference, and license-free spectrum. Visible-light FSO communication, using laser diodes or LEDs, offers potential for short-range data links, but performance is highly [...] Read more.
Free-space optical (FSO) communications have emerged as a promising complement to conventional radio-frequency (RF) systems due to their high bandwidth, low interference, and license-free spectrum. Visible-light FSO communication, using laser diodes or LEDs, offers potential for short-range data links, but performance is highly wavelength-dependent under varying atmospheric conditions. This study presents an experimental evaluation of three visible laser diodes at 650 nm (red), 532 nm (green), and 405 nm (violet), focusing on their optical output power, quantum efficiency, and modulation behavior across a range of driving currents and frequencies. A custom laboratory testbed was developed using an Atmega328p microcontroller and a Visual Basic control interface, allowing precise control of current and modulation frequency. A silicon photovoltaic cell was employed as the optical receiver and energy harvester. The results demonstrate that the 650 nm red laser consistently delivers the highest quantum efficiency and optical output, with stable performance across electrical and modulation parameters. These findings support the selection of 650 nm as the most energy-efficient and versatile wavelength for short-range, cost-effective visible-light FSO communication. This work provides experimentally grounded insights to guide wavelength selection in the development of energy-efficient optical wireless systems. Full article
(This article belongs to the Special Issue Optical Communication and Networking)
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58 pages, 10593 KiB  
Article
Statistical Physics of Fissure Swarms and Dike Swarms
by Agust Gudmundsson
Geosciences 2025, 15(8), 301; https://doi.org/10.3390/geosciences15080301 - 4 Aug 2025
Viewed by 81
Abstract
Fissure swarms and dike swarms in Iceland constitute the main parts of volcanic systems that are 40–150 km long, 5–20 km wide, extend to depths of 10–20 km, and contain 2 × 1014 outcrop-scale (≥0.1 m) and 1022–23 down to grain-scale [...] Read more.
Fissure swarms and dike swarms in Iceland constitute the main parts of volcanic systems that are 40–150 km long, 5–20 km wide, extend to depths of 10–20 km, and contain 2 × 1014 outcrop-scale (≥0.1 m) and 1022–23 down to grain-scale (≥1 mm) fractures, suggesting that statistical physics is an appropriate method of analysis. Length-size distributions of 565 outcrop-scale Holocene fissures (tension fractures and normal faults) and 1041 Neogene dikes show good to excellent fits with negative power laws and exponential laws. Here, the Helmholtz free energy is used to represent the energy supplied to the swarms and to derive the Gibbs–Shannon entropy formula. The calculated entropies of 12 sets and subsets of fissures and 3 sets and subsets of dikes all show strong positive correlations with sets/subsets length ranges and scaling exponents. Statistical physics considerations suggest that, at a given time, the probability of the overall state of stress in a crustal segment being heterogeneous is much greater than the state of stress being homogeneous and favourable to the propagation of a fissure or a dike. In a heterogeneous stress field, most fissures/dikes become arrested after a short propagation—which is a formal explanation of the observed statistical size-length distributions. As the size of the stress-homogenised rock volume increases larger fissures/dikes can form, increasing the length range of the distribution (and its entropy) which may, potentially, transform from an exponential distribution into a power-law distribution. Full article
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22 pages, 2666 KiB  
Article
Comparative Proteomic Analysis of Flammulina filiformis Reveals Substrate-Specific Enzymatic Strategies for Lignocellulose Degradation
by Weihang Li, Jiandong Han, Hongyan Xie, Yi Sun, Feng Li, Zhiyuan Gong and Yajie Zou
Horticulturae 2025, 11(8), 912; https://doi.org/10.3390/horticulturae11080912 (registering DOI) - 4 Aug 2025
Viewed by 130
Abstract
Flammulina filiformis, one of the most delicious and commercially important mushrooms, demonstrates remarkable adaptability to diverse agricultural wastes. However, it is unclear how different substrates affect the degradation of lignocellulosic biomass and the production of lignocellulolytic enzymes in F. filiformis. In [...] Read more.
Flammulina filiformis, one of the most delicious and commercially important mushrooms, demonstrates remarkable adaptability to diverse agricultural wastes. However, it is unclear how different substrates affect the degradation of lignocellulosic biomass and the production of lignocellulolytic enzymes in F. filiformis. In this study, label-free comparative proteomic analysis of F. filiformis cultivated on sugarcane bagasse, cotton seed shells, corn cobs, and glucose substrates was conducted to identify degradation mechanism across various substrates. Label-free quantitative proteomics identified 1104 proteins. Gene Ontology and Kyoto Encyclopedia of Genes and Genomes pathway analysis of protein expression differences were predominantly enriched in energy metabolism and carbohydrate metabolic pathways. Detailed characterization of carbohydrate-active enzymes among the identified proteins revealed glucanase (GH7, A0A067NSK0) as the key enzyme. F. filiformis secreted higher levels of cellulases and hemicellulases on sugarcane bagasse substrate. In the cotton seed shells substrate, multiple cellulases functioned collaboratively, while in the corn cobs substrate, glucanase predominated among the cellulases. These findings reveal the enzymatic strategies and metabolic flexibility of F. filiformis in lignocellulose utilization, providing novel insights for metabolic engineering applications in biotechnology. The study establishes a theoretical foundation for optimizing biomass conversion and developing innovative substrates using targeted enzyme systems. Full article
(This article belongs to the Special Issue Advances in Propagation and Cultivation of Mushroom)
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12 pages, 4237 KiB  
Article
Ultra-Stable Anode-Free Na Metal Batteries Enabled by Al2O3-Functionalized Separators
by Han Wang, Yiheng Zhao, Jiaqi Huang, Lu Wang, Canglong Li and Yuejiao Chen
Batteries 2025, 11(8), 297; https://doi.org/10.3390/batteries11080297 - 4 Aug 2025
Viewed by 175
Abstract
The development of anode-free sodium metal batteries (AFSMBs) offers a promising pathway to achieve ultrahigh energy density and cost efficiency inherent to conventional sodium ion/metal batteries. However, irreversible Na plating/stripping and dendritic growth remain critical barriers. Herein, we demonstrate that separator engineering is [...] Read more.
The development of anode-free sodium metal batteries (AFSMBs) offers a promising pathway to achieve ultrahigh energy density and cost efficiency inherent to conventional sodium ion/metal batteries. However, irreversible Na plating/stripping and dendritic growth remain critical barriers. Herein, we demonstrate that separator engineering is a pivotal strategy for stabilizing AFSMBs. Through systematic evaluation of four separators—2500 separator (PP), 2325 separator (PP/PE/PP), glass fiber (GF), and an Al2O3-coated PE membrane, we reveal that the Al2O3-coated separator uniquely enables exceptional interfacial kinetics and morphological control. Na||Na symmetric cells with Al2O3 coated separator exhibit ultralow polarization (4.5 mV) and the highest exchange current density (1.77 × 10−2 mA cm−2), while the anode-free AlC-NFPP full cells retain 91.6% capacity after 150 cycles at 2C. Specifically, the Al2O3 coating homogenizes Na+ flux, promotes dense and planar Na deposition, and facilitates near-complete stripping with minimal “dead Na”. This work establishes ceramic-functionalized separators as essential enablers of practical high-energy AFSMBs. Full article
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21 pages, 3431 KiB  
Article
Synthesis and Antibacterial Evaluation of an Indole Triazole Conjugate with In Silico Evidence of Allosteric Binding to Penicillin-Binding Protein 2a
by Vidyasrilekha Sanapalli, Bharat Kumar Reddy Sanapalli and Afzal Azam Mohammed
Pharmaceutics 2025, 17(8), 1013; https://doi.org/10.3390/pharmaceutics17081013 - 3 Aug 2025
Viewed by 312
Abstract
Background: Antibacterial resistance (ABR) poses a major challenge to global health, with methicillin-resistant Staphylococcus aureus (MRSA) being one of the prominent multidrug-resistant strains. MRSA has developed resistance through the expression of Penicillin-Binding Protein 2a (PBP2a), a key transpeptidase enzyme involved in bacterial [...] Read more.
Background: Antibacterial resistance (ABR) poses a major challenge to global health, with methicillin-resistant Staphylococcus aureus (MRSA) being one of the prominent multidrug-resistant strains. MRSA has developed resistance through the expression of Penicillin-Binding Protein 2a (PBP2a), a key transpeptidase enzyme involved in bacterial cell wall biosynthesis. Objectives: The objective was to design and characterize a novel small-molecule inhibitor targeting PBP2a as a strategy to combat MRSA. Methods: We synthesized a new indole triazole conjugate (ITC) using eco-friendly and click chemistry approaches. In vitro antibacterial tests were performed against a panel of strains to evaluate the ITC antibacterial potential. Further, a series of in silico evaluations like molecular docking, MD simulations, free energy landscape (FEL), and principal component analysis (PCA) using the crystal structure of PBP2a (PDB ID: 4CJN), in order to predict the mechanism of action, binding mode, structural stability, and energetic profile of the 4CJN-ITC complex. Results: The compound ITC exhibited noteworthy antibacterial activity, which effectively inhibited the selected strains. Binding score and energy calculations demonstrated high affinity of ITC for the allosteric site of PBP2a and significant interactions responsible for complex stability during MD simulations. Further, FEL and PCA provided insights into the conformational behavior of ITC. These results gave the structural clues for the inhibitory action of ITC on the PBP2a. Conclusions: The integrated in vitro and in silico studies corroborate the potential of ITC as a promising developmental lead targeting PBP2a in MRSA. This study demonstrates the potential usage of rational drug design approaches in addressing therapeutic needs related to ABR. Full article
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20 pages, 4961 KiB  
Article
Optimization of Thermal Conductivity of Bismaleimide/h-BN Composite Materials Based on Molecular Structure Design
by Weizhuo Li, Run Gu, Xuan Wang, Chenglong Wang, Mingzhe Qu, Xiaoming Wang and Jiahao Shi
Polymers 2025, 17(15), 2133; https://doi.org/10.3390/polym17152133 - 3 Aug 2025
Viewed by 236
Abstract
With the rapid development of information technology and semiconductor technology, the iteration speed of electronic devices has accelerated in an unprecedented manner, and the market demand for miniaturized, highly integrated, and highly intelligent devices continues to rise. But when these electronic devices operate [...] Read more.
With the rapid development of information technology and semiconductor technology, the iteration speed of electronic devices has accelerated in an unprecedented manner, and the market demand for miniaturized, highly integrated, and highly intelligent devices continues to rise. But when these electronic devices operate at high power, the electronic components generate a large amount of integrated heat. Due to the limitations of existing heat dissipation channels, the current heat dissipation performance of electronic packaging materials is struggling to meet practical needs, resulting in heat accumulation and high temperatures inside the equipment, seriously affecting operational stability. For electronic devices that require high energy density and fast signal transmission, improving the heat dissipation capability of electronic packaging materials can significantly enhance their application prospects. In order to improve the thermal conductivity of composite materials, hexagonal boron nitride (h-BN) was selected as the thermal filling material in this paper. The BMI resin was structurally modified through molecular structure design. The results showed that the micro-branched structure and h-BN synergistically improved the thermal conductivity and insulation performance of the composite material, with a thermal conductivity coefficient of 1.51 W/(m·K) and a significant improvement in insulation performance. The core mechanism is the optimization of the dispersion state of h-BN filler in the matrix resin through the free volume in the micro-branched structure, which improves the thermal conductivity of the composite material while maintaining high insulation. Full article
(This article belongs to the Special Issue Electrical Properties of Polymer Composites)
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16 pages, 1504 KiB  
Article
Tuning the Activity of NbOPO4 with NiO for the Selective Conversion of Cyclohexanone as a Model Intermediate of Lignin Pyrolysis Bio-Oils
by Abarasi Hart and Jude A. Onwudili
Energies 2025, 18(15), 4106; https://doi.org/10.3390/en18154106 - 2 Aug 2025
Viewed by 172
Abstract
Catalytic upgrading of pyrolysis oils is an important step for producing replacement hydrocarbon-rich liquid biofuels from biomass and can help to advance pyrolysis technology. Catalysts play a pivotal role in influencing the selectivity of chemical reactions leading to the formation of main compounds [...] Read more.
Catalytic upgrading of pyrolysis oils is an important step for producing replacement hydrocarbon-rich liquid biofuels from biomass and can help to advance pyrolysis technology. Catalysts play a pivotal role in influencing the selectivity of chemical reactions leading to the formation of main compounds in the final upgraded liquid products. The present work involved a systematic study of solvent-free catalytic reactions of cyclohexanone in the presence of hydrogen gas at 160 °C for 3 h in a batch reactor. Cyclohexanone can be produced from biomass through the selective hydrogenation of lignin-derived phenolics. Three types of catalysts comprising undoped NbOPO4, 10 wt% NiO/NbOPO4, and 30 wt% NiO/NbOPO4 were studied. Undoped NbOPO4 promoted both aldol condensation and the dehydration of cyclohexanol, producing fused ring aromatic hydrocarbons and hard char. With 30 wt% NiO/NbOPO4, extensive competitive hydrogenation of cyclohexanone to cyclohexanol was observed, along with the formation of C6 cyclic hydrocarbons. When compared to NbOPO4 and 30 wt% NiO/NbOPO4, the use of 10 wt% NiO/NbOPO4 produced superior selectivity towards bi-cycloalkanones (i.e., C12) at cyclohexanone conversion of 66.8 ± 1.82%. Overall, the 10 wt% NiO/NbOPO4 catalyst exhibited the best performance towards the production of precursor compounds that can be further hydrodeoxygenated into energy-dense aviation fuel hydrocarbons. Hence, the presence and loading of NiO was able to tune the activity and selectivity of NbOPO4, thereby influencing the final products obtained from the same cyclohexanone feedstock. This study underscores the potential of lignin-derived pyrolysis oils as important renewable feedstocks for producing replacement hydrocarbon solvents or feedstocks and high-density sustainable liquid hydrocarbon fuels via sequential and selective catalytic upgrading. Full article
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