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Search Results (3,551)

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Keywords = vibration response

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26 pages, 20849 KB  
Article
Optimization and Experimental Study of a Soil Loosening and Root Lifting Device for Shanghai Green (Brassica rapa subsp. chinensis) Harvesting Based on an EDEM-RecurDyn Simulation
by Qingqing Dai, Zhiyu Zuo, Qinghui Zheng, Yongqiang Fu, Shenghe Zhang and Hanping Mao
Agriculture 2025, 15(17), 1865; https://doi.org/10.3390/agriculture15171865 (registering DOI) - 31 Aug 2025
Abstract
To mitigate the high stubble rates (root residue rates) and plant damage associated with the current mechanized harvesting of Shanghai Green (Brassica rapa subsp. chinensis), this study developed and optimized a novel soil loosening and root lifting device. A theoretical dynamic [...] Read more.
To mitigate the high stubble rates (root residue rates) and plant damage associated with the current mechanized harvesting of Shanghai Green (Brassica rapa subsp. chinensis), this study developed and optimized a novel soil loosening and root lifting device. A theoretical dynamic model was first established to analyze the device’s operational principles. Subsequently, a coupled multi-body dynamics and discrete element method (RecurDyn-EDEM) model was established to simulate the complex interactions between the device, soil, and plant roots. Response surface methodology was employed to optimize key operational parameters: walking speed, loosening depth, and vibration frequency. The simulation-based optimization was validated by field tests. The optimal parameters were identified as a walking speed of 0.137 m/s, a loosening depth of 34.5 mm, and a vibration frequency of 1.34 Hz, under which the Shanghai Green pulling force was 35.41 N, yielding optimal extraction performance. Field tests conducted under these optimal conditions demonstrated excellent performance, achieving a qualified plant posture rate of 87.5% and a low damage rate of 7.5%. This research provides a robust design and validated operational parameters, offering significant technical support for the development of low-loss harvesting equipment for leafy vegetables. Full article
28 pages, 7342 KB  
Article
Numerical Analysis of Flow-Induced Resonance in Pilot-Operated Molten Salt Control Valves
by Shuxun Li, Yu Zhao, Jianzheng Zhang, Linxia Yang and Xinhao Liu
Energies 2025, 18(17), 4631; https://doi.org/10.3390/en18174631 (registering DOI) - 31 Aug 2025
Abstract
To address the problem of flow-induced resonance in the valve core assembly of a pilot-operated molten salt regulating valve in a concentrated solar thermal power generation molten salt energy storage system under high pressure differential and high flow rate conditions, the flow-induced vibration [...] Read more.
To address the problem of flow-induced resonance in the valve core assembly of a pilot-operated molten salt regulating valve in a concentrated solar thermal power generation molten salt energy storage system under high pressure differential and high flow rate conditions, the flow-induced vibration characteristics of the pilot-operated molten salt regulating valve were analyzed using computational fluid dynamics (CFD) and fluid–structure interaction modal analysis. The vibration characteristics of the valve core assembly under the excitation force of the molten salt medium were analyzed using the harmonic response method, and the influence of different parameters on the valve core assembly’s vibration characteristics was studied. The results show that under typical operating openings, the first six modal frequencies of the valve core motion assembly are not close to the fluid excitation frequency, indicating that flow-induced resonance does not occur. The maximum vibration stress and displacement of the valve core assembly decrease with increasing damping ratio. With increasing pressure differential, the maximum stress and maximum amplitude of the valve core assembly increase. By changing the valve stem constraint conditions, the vibration stress of the valve core assembly can be reduced. This study provides a reference for the design of flow-induced vibration suppression for pilot-operated molten salt regulating valves and provides guidance for the safe operation of concentrated solar thermal power generation molten salt regulating valves under high pressure differential and high flow rate conditions. Full article
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20 pages, 9282 KB  
Article
Electromagnetic Vibration Characteristics Analysis of Large-Scale Doubly Fed Induction Machines Under Multiple Operating Conditions
by Haoyu Kang, Yiming Ma, Liyang Liu, Fanqi Huang and Libing Zhou
Machines 2025, 13(9), 777; https://doi.org/10.3390/machines13090777 (registering DOI) - 30 Aug 2025
Abstract
The electromagnetic vibration characteristics of doubly fed induction machines (DFIMs) employed in variable-speed pumped storage units, which must accommodate frequent power response and operational mode transitions, serve as critical indicators for assessing unit safety and stability. Nevertheless, there persists a significant research gap [...] Read more.
The electromagnetic vibration characteristics of doubly fed induction machines (DFIMs) employed in variable-speed pumped storage units, which must accommodate frequent power response and operational mode transitions, serve as critical indicators for assessing unit safety and stability. Nevertheless, there persists a significant research gap regarding generalized vibration analysis models and comprehensive investigations into their steady-state and dynamic vibration performance. To address this challenge, this study develops a universal analytical model for electromagnetic excitation forces in DFIMs using Maxwell’s stress tensor method, explicitly incorporating operational conditions such as rotor eccentricity and load imbalance. Using a 300 MW DFIM as a case study, we employ a hybrid numerical-analytical approach to examine the detrimental effects of harmonic currents generated by rotor-side converters. Furthermore, we systematically analyze how spatial harmonics induced by mechanical faults and temporal harmonics arising from electrical faults collectively influence the electromagnetic vibration behavior. Experimental validation conducted on a 10 MW DFIM prototype through vibration displacement measurements confirms the efficacy of the proposed analytical framework. Full article
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28 pages, 5733 KB  
Article
Application of Machine Learning in Vibration Energy Harvesting from Rotating Machinery Using Jeffcott Rotor Model
by Yi-Ren Wang and Chien-Yu Chen
Energies 2025, 18(17), 4591; https://doi.org/10.3390/en18174591 - 29 Aug 2025
Abstract
This study presents a machine learning-based framework for predicting the electrical output of a vibration energy harvesting system (VEHS) integrated with a Jeffcott rotor model. Vibration induced by rotor imbalance is converted into electrical energy via piezoelectric elements, and the system’s dynamic response [...] Read more.
This study presents a machine learning-based framework for predicting the electrical output of a vibration energy harvesting system (VEHS) integrated with a Jeffcott rotor model. Vibration induced by rotor imbalance is converted into electrical energy via piezoelectric elements, and the system’s dynamic response is simulated using the fourth-order Runge–Kutta method across varying mass ratios, rotational speeds, and eccentricities. The resulting dataset is validated experimentally with a root-mean-square error below 5%. Three predictive models—Deep Neural Network (DNN), Long Short-Term Memory (LSTM), and eXtreme Gradient Boosting (XGBoost)—are trained and evaluated. While DNN and LSTM yield a high predictive accuracy (R2 > 0.9999), XGBoost achieves comparable accuracy (R2 = 0.9994) with significantly lower computational overhead. The results demonstrate that among the tested models, XGBoost provides the best trade-off between speed and accuracy, achieving R2 > 0.999 while requiring the least training time. These results demonstrate that XGBoost might be particularly suitable for real-time evaluation and edge deployment in rotor-based VEHS, offering a practical balance between speed and precision. Full article
(This article belongs to the Special Issue Vibration Energy Harvesting)
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19 pages, 4303 KB  
Article
A Finite Element Modeling Approach for Assessing Noise Reduction in the Passenger Cabin of the Piaggio P.180 Aircraft
by Carmen Brancaccio, Giovanni Fasulo, Felicia Palmiero, Giorgio Travostino and Roberto Citarella
Acoustics 2025, 7(3), 54; https://doi.org/10.3390/acoustics7030054 - 29 Aug 2025
Abstract
Passenger comfort in executive-class aircraft demands rigorous control of noise, vibration, and harshness. This study describes the development of a detailed, high-fidelity coupled structural–acoustic finite element model of the Piaggio P.180 passenger cabin, aimed at accurately predicting interior cabin noise within the low- [...] Read more.
Passenger comfort in executive-class aircraft demands rigorous control of noise, vibration, and harshness. This study describes the development of a detailed, high-fidelity coupled structural–acoustic finite element model of the Piaggio P.180 passenger cabin, aimed at accurately predicting interior cabin noise within the low- to mid-frequency range. A hybrid discretization strategy was employed to balance computational efficiency and model fidelity. The fuselage structure was discretized using two-dimensional shell elements and one-dimensional beam elements, while the interior cabin air volume was represented using three-dimensional fluid elements. Mesh sizing in both the structural and acoustic domains were determined through analytical wavelength estimates and numerical convergence studies, ensuring appropriate resolution and accuracy. The model’s reliability and accuracy were validated through comprehensive modal analysis. The first three structural modes exhibited strong correlation with available experimental data, confirming the robustness of the numerical model. Subsequent harmonic response analyses were conducted to evaluate the intrinsic noise reduction characteristics of the P.180 airframe, specifically within the frequency range up to approximately 300 Hz. Full article
22 pages, 3608 KB  
Review
A State-of-the-Art Review of the Hydrodynamics of Offshore Pipelines Under Submarine Gravity Flows and Their Interactions
by Cheng Zhang, Tao Tang, Fan Zhang, Chengjiao Ren, Hongcao Zhang and Guochao Wu
J. Mar. Sci. Eng. 2025, 13(9), 1654; https://doi.org/10.3390/jmse13091654 - 29 Aug 2025
Viewed by 55
Abstract
Submarine gravity flows, e.g., debris flows and turbidity currents, pose a significant threat to offshore pipeline integrity. This risk primarily manifests through the imposition of substantial dynamic loads on pipelines or their large displacement when impacted by such flows. To enhance our understanding [...] Read more.
Submarine gravity flows, e.g., debris flows and turbidity currents, pose a significant threat to offshore pipeline integrity. This risk primarily manifests through the imposition of substantial dynamic loads on pipelines or their large displacement when impacted by such flows. To enhance our understanding of these threats and facilitate the development of more robust pipeline design and protection strategies, this work reviewed the interactions between submarine gravity flows and offshore pipelines. For an individual pipeline, critical focus lies in characterizing the influence of key parameters—including Reynolds number, span height, impact angle, pipe geometry, ambient temperature, and surface roughness—on both the resultant impact forces and the fluid-structure interaction dynamics. Then, investigations into the interactions between gravity flows and multiple pipes are summarized, where the in-line spacing distance between two pipes is a key factor in reducing the impact force. Further, flow-induced vibration responses of a single pipeline and two tandem pipelines under gravity flows are presented. Building upon a thorough review, we conducted overall evaluations. There are few experimental studies and most investigations ideally treat the seabed to be horizontal, which does not always occur in practical engineering. Choosing empirical formulas to evaluate hydrodynamic loads should carefully consider the specific working conditions. An appropriate non-Newtonian fluid model is significantly important to avoid uncertainties. Some practical risk reduction measures such as streamlined structures and reduction in roughness are recommended. Finally, suggestions for future study and practice are proposed, including the requirement for three-dimensional numerical investigations, assessment of fatigue damage by flow-induced vibrations, consideration of flexible pipeline, and more attention to multiple pipelines. Full article
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14 pages, 3498 KB  
Article
Challenges in Risk Analysis and Assessment of the Railway Transport Vibration on Buildings
by Filip Pachla, Tadeusz Tatara and Waseem Aldabbik
Appl. Sci. 2025, 15(17), 9460; https://doi.org/10.3390/app15179460 - 28 Aug 2025
Viewed by 93
Abstract
Traffic-induced vibrations from road and rail systems pose a significant threat to the structural integrity and operational safety of buildings, especially masonry structures located near planned infrastructure such as tunnels. This study investigates the dynamic impact of such vibrations on a representative early [...] Read more.
Traffic-induced vibrations from road and rail systems pose a significant threat to the structural integrity and operational safety of buildings, especially masonry structures located near planned infrastructure such as tunnels. This study investigates the dynamic impact of such vibrations on a representative early 20th-century masonry building situated within the influence zone of a design railway tunnel. A comprehensive analysis combining geological, structural, and vibration propagation data was conducted. A detailed 3D finite element model was developed in Diana FEA v10.7, incorporating building material properties, subsoil conditions, and anticipated train-induced excitations. Various vibration isolation strategies were evaluated, including the use of block supports and vibro-isolation mats. The model was calibrated using pre-construction measurements, and simulations were carried out in the linear-elastic range to prevent resident-related claims. Results showed that dynamic stresses in masonry walls and wooden floor beams remain well below critical thresholds, even in areas with stress concentration. Among the tested configurations, vibration mitigation systems significantly reduced the transmitted forces. This research highlights the effectiveness of integrated numerical modelling and vibration control solutions in protecting structures from traffic-induced vibrations and supports informed engineering decisions in tunnel design and urban development planning. Full article
(This article belongs to the Section Acoustics and Vibrations)
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21 pages, 2987 KB  
Article
Random Wind Vibration Control of Transmission Tower-Line Systems Using Shape Memory Alloy Damper
by Mingjing Chang, Xibing Fang, Shanshan Zhang and Dingkun Xie
Buildings 2025, 15(17), 3091; https://doi.org/10.3390/buildings15173091 - 28 Aug 2025
Viewed by 152
Abstract
Shape memory alloy dampers (SMADs) are widely applied in structural vibration control due to their excellent superelastic properties. However, there has been no research on the random wind-induced vibration control of transmission tower-line (TTL) systems with added SMADs. To address this gap, this [...] Read more.
Shape memory alloy dampers (SMADs) are widely applied in structural vibration control due to their excellent superelastic properties. However, there has been no research on the random wind-induced vibration control of transmission tower-line (TTL) systems with added SMADs. To address this gap, this paper proposes an analytical framework for the wind-induced vibration control of TTL systems with SMADs under random wind loads. An analytical model for the coupled TTL system is developed. The constitutive relationship of the SMAD is derived using the statistical linearization method, and a vibration control approach for the TTL-coupled system with SMADs is proposed. The vibration response of the TTL–SMAD system under random wind loads is derived, and an extreme response analysis framework based on the first exceedance failure criterion is established. The results show that the optimal installation scheme for the SMAD achieves a vibration reduction of more than 30%. When the damper’s stiffness coefficient is approximately 1, the SMAD effectively controls the vibrations. Moreover, a service temperature of 0 °C is found to be the optimal control temperature for the SMAD. These findings provide important references for the application of SMADs in the vibration control of TTL systems. Full article
(This article belongs to the Special Issue Dynamic Response Analysis of Structures Under Wind and Seismic Loads)
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12 pages, 2020 KB  
Article
Numerical Simulations of 3C-SiC High-Sensitivity Strain Meters
by Annamaria Muoio, Angela Garofalo, Sergio Sapienza and Francesco La Via
Micromachines 2025, 16(9), 989; https://doi.org/10.3390/mi16090989 - 28 Aug 2025
Viewed by 149
Abstract
In the simulation of 3C-SiC strain gauges in dynamic environment—particularly those involving vibrations and wave propagation—the accurate representation of energy dissipation is essential for reliable predictive modeling. This paper discusses the implementation of both isotropic and anisotropic damping models within COMSOL Multiphysics. In [...] Read more.
In the simulation of 3C-SiC strain gauges in dynamic environment—particularly those involving vibrations and wave propagation—the accurate representation of energy dissipation is essential for reliable predictive modeling. This paper discusses the implementation of both isotropic and anisotropic damping models within COMSOL Multiphysics. In particular, it focuses on the use of an anisotropic loss factor, represented either as a scalar (ηS) for isotropic cases or as a symmetric 6 × 6 loss factor matrix (ηD) for anisotropic dissipation. This formulation enables the directional dependence of damping behavior to be captured, which is particularly important in composite materials, layered media, and metamaterials where energy dissipation mechanisms vary with orientation. The paper also explores the numerical implications of using anisotropic damping, such as its influence on eigenfrequency solutions, frequency response functions, and transient dynamic simulations. Furthermore, it highlights how the inclusion of directional damping can improve the correlation between simulated and experimental results in scenarios where standard isotropic models fail to capture key physical behaviors. Full article
(This article belongs to the Special Issue SiC Based Miniaturized Devices, 3rd Edition)
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15 pages, 7494 KB  
Article
The Vortex-Induced Vibration Characteristics of the Water-Conveying Truss Pipeline Cable-Stayed Bridge
by Haoxin Guo, Shiqi Tian and Jiawu Li
Appl. Sci. 2025, 15(17), 9437; https://doi.org/10.3390/app15179437 - 28 Aug 2025
Viewed by 108
Abstract
This study investigated the vortex-induced vibration (VIV) characteristics of a proposed water-conveying truss pipeline cable-stayed bridge through wind tunnel tests. The experimental results indicated that both vertical bending and torsional VIV responses decreased as the wind attack angle increased. The vertical bending VIV [...] Read more.
This study investigated the vortex-induced vibration (VIV) characteristics of a proposed water-conveying truss pipeline cable-stayed bridge through wind tunnel tests. The experimental results indicated that both vertical bending and torsional VIV responses decreased as the wind attack angle increased. The vertical bending VIV behavior of the bridge was significantly influenced by the lateral spacing and relative height of the pipelines. Adjustments to these geometric parameters markedly affected the structural VIV response. Furthermore, computational fluid dynamics (CFD) was employed to analyze the flow field around the truss pipeline bridge. The results revealed that changes in the lateral spacing and relative height of the pipelines primarily altered the VIV performance by modifying vorticity distribution, separation point position, and other critical flow field parameters around the truss section. These findings underscore the importance of considering the effects of geometric parameters on VIV during the design of the truss section in pipeline bridges. Full article
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14 pages, 3923 KB  
Article
Low-Frequency Band Gap Expansion of Acoustic Metamaterials Based on Multi-Mode Coupling Effect
by Yudong Wu, Zhiyuan Wu, Wang Yan, Shiqi Deng, Fangjun Zuo, Mingliang Yang and Weiping Ding
Crystals 2025, 15(9), 764; https://doi.org/10.3390/cryst15090764 - 27 Aug 2025
Viewed by 205
Abstract
To address the problem of low-frequency broadband vibration and noise encountered in engineering, a method for expanding the low-frequency band gap of locally resonant acoustic metamaterials is proposed based on the multi-mode coupling effect. A computational method for the band gap characteristics of [...] Read more.
To address the problem of low-frequency broadband vibration and noise encountered in engineering, a method for expanding the low-frequency band gap of locally resonant acoustic metamaterials is proposed based on the multi-mode coupling effect. A computational method for the band gap characteristics of second-order multi-mode acoustic metamaterials has been derived. By incorporating the vibrational modes obtained from band structure calculations, a systematic investigation of the formation mechanisms of multiple band gaps was conducted, revealing that the emergence of these multiple band gaps stems from the coupled resonance between elastic waves and distinct vibrational modes of the local resonator units. Furthermore, the influence of design parameter variations on the bandgap was investigated, and the strategy of realizing low-frequency multi-order bandgaps by increasing the order of local resonance units was examined. Finally, vibration tests were conducted on the second-, third-, and fourth-order multi-mode coupled acoustic metamaterials. The results demonstrated that these materials exhibit an expanded vibration band gap within the low-frequency range, and the measured frequency response aligns closely with the theoretical calculations. This type of acoustic metamaterial offers viable applicability for controlling low-frequency broadband vibrations. Full article
(This article belongs to the Special Issue Functional Acoustic Metamaterials)
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16 pages, 8310 KB  
Article
An Economically Viable Minimalistic Solution for 3D Display Discomfort in Virtual Reality Headsets Using Vibrating Varifocal Fluidic Lenses
by Tridib Ghosh, Mohit Karkhanis and Carlos H. Mastrangelo
Virtual Worlds 2025, 4(3), 38; https://doi.org/10.3390/virtualworlds4030038 - 26 Aug 2025
Viewed by 245
Abstract
Herein, we report a USB-powered VR-HMD prototype integrated with our 33 mm aperture varifocal liquid lenses and electronic drive components, all assembled in a conventional VR-HMD form-factor. In this volumetric-display-based VR system, a sequence of virtual images are rapidly flash-projected at different plane [...] Read more.
Herein, we report a USB-powered VR-HMD prototype integrated with our 33 mm aperture varifocal liquid lenses and electronic drive components, all assembled in a conventional VR-HMD form-factor. In this volumetric-display-based VR system, a sequence of virtual images are rapidly flash-projected at different plane depths in front of the observer and are synchronized with the correct accommodations provided by the varifocal lenses for depth-matched focusing at chosen sweep frequency. This projection mechanism aids in resolving the VAC that is present in conventional fixed-depth VR. Additionally, this system can address refractive error corrections like myopia and hyperopia for prescription users and do not require any eye-tracking systems. We experimentally demonstrate these lenses can vibrate up to frequencies approaching 100 Hz and report the frequency response of the varifocal lenses and their focal characteristics in real time as a function of the drive frequency. When integrated with the prototype’s 120 fps VR display system, these lenses produce a net diopter change of 2.3 D at a sweep frequency of 45 Hz while operating at ~70% of its maximum actuation voltage. The components add a total weight of around 50 g to the off-the-shelf VR set, making it a cost-effective but lightweight minimal solution. Full article
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15 pages, 4099 KB  
Article
Flow-Induced Vibrations of a Square Cylinder in the Combined Steady and Oscillatory Flow
by Henry Francis Annapeh and Victoria Kurushina
J. Mar. Sci. Eng. 2025, 13(9), 1621; https://doi.org/10.3390/jmse13091621 - 25 Aug 2025
Viewed by 184
Abstract
The paper presents a two-dimensional RANS–SST kω investigation of vortex-induced vibration of a square cylinder with two degrees of freedom under combined steady and oscillatory flow at the Reynolds number of 5000, Keulegan–Carpenter number of 10, mass ratio of 2.5, and [...] Read more.
The paper presents a two-dimensional RANS–SST kω investigation of vortex-induced vibration of a square cylinder with two degrees of freedom under combined steady and oscillatory flow at the Reynolds number of 5000, Keulegan–Carpenter number of 10, mass ratio of 2.5, and zero structural damping. Flow ratio a (steady-to-total velocity) is varied from 0 to 1.0, and the reduced velocity Ur from 2 to 25 to map lock-in regimes, response amplitudes, frequency content, hydrodynamic loads, trajectories, and wake patterns. At low a ≤ 0.4, in-line vibrations dominate at Ur > 5, with double-frequency transverse lock-in peaking near Ur = 5. As a → 1.0, in-line motion diminishes, and single-frequency transverse oscillation prevails, with the maximum transverse displacement up to 0.54D. The mean drag coefficient increases with increasing flow ratio; the fluctuating drag coefficient decreases with increasing a; while the lift coefficient peaks at a = 1, Ur = 2. Wake topology transitions from a mixed vortex shedding towards a 2S pattern, as a → 1. Full article
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15 pages, 1993 KB  
Article
AI-Driven Firmness Prediction of Kiwifruit Using Image-Based Vibration Response Analysis
by Seyedeh Fatemeh Nouri, Saman Abdanan Mehdizadeh and Yiannis Ampatzidis
Sensors 2025, 25(17), 5279; https://doi.org/10.3390/s25175279 - 25 Aug 2025
Viewed by 437
Abstract
Accurate and non-destructive assessment of fruit firmness is critical for evaluating quality and ripeness, particularly in postharvest handling and supply chain management. This study presents the development of an image-based vibration analysis system for evaluating the firmness of kiwifruit using computer vision and [...] Read more.
Accurate and non-destructive assessment of fruit firmness is critical for evaluating quality and ripeness, particularly in postharvest handling and supply chain management. This study presents the development of an image-based vibration analysis system for evaluating the firmness of kiwifruit using computer vision and machine learning. In the proposed setup, 120 kiwifruits were subjected to controlled excitation in the frequency range of 200–300 Hz using a vibration motor. A digital camera captured surface displacement over time (for 20 s), enabling the extraction of key dynamic features, namely, the damping coefficient (damping is a measure of a material’s ability to dissipate energy) and natural frequency (the first peak in the frequency spectrum), through image processing techniques. Results showed that firmer fruits exhibited higher natural frequencies and lower damping, while softer, more ripened fruits showed the opposite trend. These vibration-based features were then used as inputs to a feed-forward backpropagation neural network to predict fruit firmness. The neural network consisted of an input layer with two neurons (damping coefficient and natural frequency), a hidden layer with ten neurons, and an output layer representing firmness. The model demonstrated strong predictive performance, with a correlation coefficient (R2) of 0.9951 and a root mean square error (RMSE) of 0.0185, confirming its high accuracy. This study confirms the feasibility of using vibration-induced image data combined with machine learning for non-destructive firmness evaluation. The proposed method provides a reliable and efficient alternative to traditional firmness testing techniques and offers potential for real-time implementation in automated grading and quality control systems for kiwi and other fruit types. Full article
(This article belongs to the Special Issue Sensor and AI Technologies in Intelligent Agriculture: 2nd Edition)
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17 pages, 4213 KB  
Article
Physical Mechanisms of Linear and Nonlinear Optical Responses in Ferrocene-Embedded Cycloparaphenylenes
by Gang Zhang, Qianqian Wang, Yi Zou, Ying Jin and Jingang Wang
Chemistry 2025, 7(5), 136; https://doi.org/10.3390/chemistry7050136 - 25 Aug 2025
Viewed by 245
Abstract
This study employs molecular orbital (MO) analysis, density of states (DOS) analysis, and advanced techniques such as charge density difference (CDD), transition density matrix (TDM), transition electric dipole moment density (TEDM), and transition magnetic dipole moment density (TMDM) to systematically investigate the electronic [...] Read more.
This study employs molecular orbital (MO) analysis, density of states (DOS) analysis, and advanced techniques such as charge density difference (CDD), transition density matrix (TDM), transition electric dipole moment density (TEDM), and transition magnetic dipole moment density (TMDM) to systematically investigate the electronic structure characteristics of Fc-[8]CPP and Fc-[11]CPP. Using density functional theory (DFT) and time-dependent DFT (TD-DFT), the π-electron delocalization properties and optical behaviors of these molecules were analyzed. Furthermore, their responses to external electromagnetic fields were explored through electronic circular dichroism (ECD) and Raman spectroscopy, comparing chiral optical responses and electron–vibration coupling effects to elucidate their photophysical properties. The results reveal that the HOMO-LUMO energy gaps of Fc-[8]CPP and Fc-[11]CPP are 5.81 eV and 5.95 eV, respectively, with a slight increase as ring size grows; Fc-[8]CPP exhibits a stronger chiral response, while Fc-[11]CPP shows reduced chirality due to enhanced symmetry. Finally, TD-DFT calculations demonstrate that their optical absorption is dominated by localized excitations with partial charge transfer contributions. These findings provide a theoretical foundation for designing conjugated macrocyclic materials with superior optoelectronic performance. Full article
(This article belongs to the Section Theoretical and Computational Chemistry)
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