jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Tugba Ceylan | İlknur Tosun Satır | Bediha Akmeşe
Source: Water (article, 2025-10-05)
Field: Chemistry — Inorganic Chemistry

Synthesis and Characterization of Rosa Canina-Fe3O4/Chitosan Nanocomposite and Treatment of Safranin O Dye from Wastewater In response to the increasing demand for environmentally friendly and cost-effective adsorbents in wastewater treatment, this study reports the green synthesis, characterization, and application of a magnetic epichlorohydrin Rosa canina (m-ECH-RC) nanocomposite for removing Safranin O (SO), a commonly used cationic dye in textile effluents. The synthesized material was characterized using Brunauer–Emmett–Teller (BET), Fourier transform infrared spectroscopy (FT-IR), scanning electron microscopy (SEM), X-ray diffraction (XRD), and zeta potential analyses to reveal its surface morphology, pore structure, functional groups, crystallinity, and colloidal stability. Adsorption performance was systematically tested under various conditions, including pH, adsorbent dose, contact time, ionic strength, and initial dye concentration. Kinetic analyses revealed that the adsorption process of Safranin O dye mainly obeys pseudo-second-order kinetics, but intraparticle and film diffusion also contribute to the process. As a result of the Isotherm analysis, it was found that the adsorption process conformed to the Langmuir model. Testing on real textile wastewater samples demonstrated a removal efficiency of 75.09% under optimized conditions. Reusability experiments further revealed that the material maintained high adsorption–desorption performance for up to five cycles, emphasizing its potential for practical use. These findings suggest that m-ECH-RC is a viable and sustainable adsorbent for treating dye-laden industrial effluents. Safranin ; Adsorption ; Epichlorohydrin ; Fourier transform infrared spectroscopy ; Nanocomposite ; Zeta potential ; Wastewater ; Langmuir adsorption model ; Scanning electron microscope Pigment Synthesis and Properties ; Water and Wastewater Treatment ; Synthesis of Organic Compounds
Authors: Raj Singh | C. Nickhil | Konga Upendar | Poonam Mishra | Sankar Chandra Deka
Source: Sustainable Food Technology (article, 2025-01-01)
Field: Chemistry — Analytical Chemistry

Deep learning-based approach for classifying mandarin orange maturity This study evaluates the performance of deep learning models, including EfficientNetB0, ResNet50, VGG16, and a Custom CNN, for classifying fruit ripeness into unripe, ripe, and overripe stages. Ripeness ; Orange (colour) ; Mandarin Chinese ; Maturity (psychological) Spectroscopy and Chemometric Analyses ; Smart Agriculture and AI ; Leaf Properties and Growth Measurement
Authors: Tayeb Kermezli | Mohamed Announ | Soufyane Ladeg | Mustapha Douani
Source: Journal of Engineering Sciences (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Experimental Design Approach to Evaluating Factors for Enhanced Cork Mass Insulation This research examines the mechanical properties of cork, explicitly focusing on enhancing its mass insulation characteristics by calculating the apparent diffusion coefficient. This coefficient was obtained by combining conductimetric measurements with model calibration and further refined using an optimization model based on the Bat Algorithm. A series of eight experiments was conducted to examine the impact of operating parameters and their interactions on cork’s diffusion coefficient using the experimental design according to the response surface methodology. The factors considered included three potential growth areas spread over the North of Algeria, cutting directions, and material states (treated and native). Given the duration and expense of the experiments, a linear model incorporating interactions was employed to examine the effects of all parameters. The Minitab software allowed for estimating the model’s coefficients, including interactions, indicating that the diffusion coefficient remains unaffected by the planting area. However, the tangential cutting direction influences the mass insulation property. Additionally, the negative sign of the coefficient associated with thermal heat treatment indicates that this factor enhances cork’s insulation performance, reducing the diffusion coefficient from 3.40·10–12 m²/s to 4.57·10–13 m²/s. Moreover, treated cork exhibits a diffusion coefficient value four times lower than that resulting from the tangential cutting direction. As a result, the experimental findings enabled the development of a simplified predictive model for mass diffusivity, with a coefficient of determination of 0.90 and a significance level of 0.05. Cork ; Building insulation ; Environmental science ; Architectural engineering ; Engineering ; Process engineering ; Materials science ; Forensic engineering ; Composite material ; Thermal insulation High voltage insulation and dielectric phenomena ; Structural Analysis of Composite Materials ; Wind and Air Flow Studies
Authors: Tatsuhiro Yamamoto
Source: Biomedical Journal of Scientific & Technical Research (article, 2025-07-25)
Field: Materials Science — Polymers and Plastics

Innovative Theory of Heat and Mass Transfer in Dry Spinning This study presents an innovative numerical analysis methodology for dry-spinning carbon fiber production. Unlike conventional derivations that rely on dimensionless numbers such as the Nusselt and Sherwood numbers— rooted in boundary‐layer theory for simple geometries (e.g., duct flows or basic building shapes)—our approach unifies thermal and mass transfer coefficients into a single, “thermal” metric. Spinning ; Dry heat ; Mass transfer ; Heat transfer ; Materials science ; Chemistry ; Thermodynamics ; Composite material ; Physics Textile materials and evaluations
Authors: Bing Liu | Yi Hua | Chaoning Li | Wang-Wang Yu | Shuting Yang
Source: RSC Advances (article, 2025-01-01)
Field: Chemistry — Analytical Chemistry

Three-segment dynamic threshold joint optimization strategy-based mRMR-PCA-LGBM model for origin identification of <i>Cornus officinalis via</i> mid-infrared spectroscopy The origin of Chinese medicinal materials directly determines their efficacy and safety. To address the rapid traceability needs of <i>Cornus officinalis</i>, this study proposes a three-segment dynamic threshold joint optimization framework. Based on 658 samples of <i>Cornus officinalis</i> from 11 different origins, the framework uses the minimum redundancy maximum relevance algorithm to sort the 3448-dimensional mid-infrared spectra, which are then divided into three segments: retention, dimensionality reduction, and deletion. Through Bayesian optimization, the framework jointly determines the retention of 34 key spectral bands, deletion of 345 bands, and hyperparameters of the LightGBM model. The dimensionality reduction segment is compressed to 38 dimensions using principal component analysis, resulting in a final input of 72 features for the mRMR-PCA-LightGBM model. The independent test set achieves an accuracy of 90.9%, <i>F</i> <sub>1</sub>-score of 0.91, Cohen's kappa of 0.90, and Matthews correlation coefficient of 0.90. The receiver operating characteristic - area under the curve for the 11 origins is greater than 0.95. These results are markedly better than those of five control models. By strategically capturing origin-specific information while eliminating irrelevant noise, this framework demonstrates that highly accurate and robust origin identification is achievable with minimal spectral features, providing a practical and efficient technical pathway for the authentication and market supervision of Chinese medicinal materials. Principal component analysis ; Dimensionality reduction ; Pattern recognition (psychology) ; Curse of dimensionality ; Redundancy (engineering) ; Identification (biology) ; Preprocessor ; Linear subspace ; Hyperparameter Spectroscopy and Chemometric Analyses ; Advanced Chemical Sensor Technologies ; Traditional Chinese Medicine Analysis
Authors: Chloé Van Leene | Emin Araftpoor | An Staes | Andrea Argentini | Marcel Bühler | Lieven Clement | Kris Gevaert
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2025-11-12)
Field: Chemistry — Spectroscopy

Advancing DIA-based Limited Proteolysis Workflows: introducing DIA-LiPA Abstract Limited proteolysis coupled to mass spectrometry (LiP-MS) probes protein conformational dynamics, but interpretation of LiP-MS data is complicated by heterogenous proteolytic cleavage patterns and missing data. Recent advances in data-independent acquisition (DIA) and machine learning-based search engines promise improved sensitivity and reproducibility, yet their performance in LiP-MS workflows remains underexplored. We systematically evaluated selected library-free DIA workflows using a rapamycin-treated human cell lysate and a yeast heat shock dataset, benchmarking DIA-NN and Spectronaut for identification depth, reproducibility and false discovery rate control. Our results show that library-free approaches achieve high sensitivity, eliminating the experimental overhead and sample requirements associated with empirical libraries. Building on these advances, we introduce a DIA-based Limited Proteolysis data Analysis pipeline (DIA-LiPA), a data analysis workflow tailored for LiP-MS data that integrates semi-tryptic- and tryptic-level precursor data and accounts for missingness to enable structural interpretation. Validation across multiple datasets confirmed that DIA-LiPA reproduces known structural signatures and uncovers additional regulatory patterns, providing a robust framework for mechanistic insights into protein dynamics. Abstract Figure Workflow ; Proteolysis ; Pipeline (software) ; False discovery rate ; Identification (biology) Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Cell Image Analysis Techniques
Authors: Bernardo Luján | José I. Huertas | Patricia Vázquez‐Villegas | D. de Armas | Mauricio Carmona-García
Source: Research Square (preprint, 2025-10-01)
Field: Materials Science — Polymers and Plastics

Production and characterization of a hybrid PCM-PVC material Thermal conductivity ; Characterization (materials science) ; Phase-change material ; Thermal ; Thermal insulation ; Energy consumption ; Material properties ; Phase change Natural Fiber Reinforced Composites ; Phase Change Materials Research ; Polymer composites and self-healing
Authors: Guifang Zhang | Jinming Liu | Z. Li | Nuo Li | Dongjie Zhang
Source: Scientific Reports (article, 2025-02-18)
Field: Chemistry — Analytical Chemistry

Constructing an origin discrimination model of japonica rice in Heilongjiang Province based on confocal microscopy Raman spectroscopy technology An origin discrimination model for rice from five production regions in Heilongjiang Province was constructed based on the combination of confocal microscopy Raman spectroscopy and chemometrics. A total of 150 field rice samples were collected from the Fangzheng, Chahayang, Jiansanjiang, Xiangshui, and Wuchang production areas. The optimal sample processing conditions, instrument parameter settings, and spectrum acquisition techniques were identified by investigating the influencing factor. The Raman spectra of milled rice within the range of 100-3200 cm<sup>-1</sup> were selected as the raw data, and the optimal preprocessing method combination consisting of normalization, Savitzky-Golay smoothing, and multivariate scatter correction was identified. Subsequently, the competitive adaptive reweighted sampling and discrete binary particle swarm optimization algorithms were employed to optimize the feature wavelength selection, resulting in the screening of 226 and 1899 feature wavelength variables, respectively. Using the full Raman spectrum data and feature wavelength data as inputs, partial least squares discriminant analysis, support vector machine and extreme learning machine origin discrimination models were constructed. The results indicated that the BPSO-GA-SVM model exhibited the best predictive ability, achieving a testing set accuracy of 86.67%. Raman spectroscopy ; Japonica rice ; Confocal ; Confocal microscopy ; Microscopy ; Japonica ; Computer science ; Materials science ; Biology ; Botany ; Physics ; Optics ; Cell biology Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research ; Identification and Quantification in Food
Authors: V.N. Popok
Source: Современные наукоемкие технологии (Modern High Technologies) (article, 2025-01-01)
Field: Materials Science — General Materials Science

APPLICATION OF CLUSTER ANALYSIS FOR CLASSIFICATION, COMPARATIVE ANALYSIS, AND CONSTRUCTION OF REFERENCE SERIES OF SENSITIVITY AND HAZARD OF GROUPS OF FIRE AND EXPLOSIVE MATERIALS , . , , -, -. . -, , ., Sensitivity (control systems) ; Explosive material ; Series (stratigraphy) ; Hazard ; Cluster (spacecraft) Material Properties and Applications ; Environmental and Industrial Safety ; Engineering and Agricultural Innovations
Authors: Snehal Swapnil Jawahire | Durga Prasad | Deqin Kong | G.A. Suganya Josephine | Shitij Goyal | Putta Chandana
Source: International Academic Journal of Science and Engineering (article, 2025-09-30)
Field: Materials Science — Materials Chemistry

Nonlinear Optical Properties of Two-Dimensional Transition Metal Dichalcogenides for Ultrafast Photonics The two-dimensional transition metal dichalcogenides (TMDCs) have emerged as promising materials for ultrafast photonic technologies due to their strong light-matter interactions, layer-dependent band gaps, and nonlinear optical responses. Nevertheless, their nonlinear behavior under ultrafast excitation remains poorly understood, posing a major challenge for practical integration. This paper examines the optical characteristics of representative TMDCs, such as MoS2, WS2, and MoSe2, under femtosecond laser excitation to determine their feasibility as ultrafast photonic devices. It is a combination of experimental Z-scan and time-resolved pump-probe spectroscopy, supported by numerical carrier-dynamics modeling. The maximum values of measured third-order nonlinear susceptibility are of order 10-19 to 10-18 m2/V2, and nonlinear absorption coefficient values are observed at 1550 nm -800 nm, 10-7 m/W. The carrier relaxation times, derived from pump-probe analysis, range from 0.4 to 2.3 ps, indicating the rapid response time of these materials. Saturable absorption modulation depths of up to 18 and optical disease limits at 0.5 GW/cm2 further demonstrate their robustness under high-intensity illumination. The findings indicate strong relationships among layer thickness, excitation wavelength, and the magnitude of nonlinear responses. To sum up, the combination of high nonlinearity, recovery times shorter than a picosecond, and demonstrated optical stability makes two-dimensional TMDCs highly competitive as ultrafast laser sources, optical modulators, and all-optical signal processing systems, with significant prospects for next-generation photonic integration. Ultrashort pulse ; Photonics ; Femtosecond ; Laser ; Excitation ; Saturable absorption ; Optical switch ; Nonlinear optics 2D Materials and Applications ; Advanced Fiber Laser Technologies ; Nonlinear Optical Materials Studies
Authors: Zhenhao Chen | M.-H. Herman Shen | Boris Fain | Zohar Nussinov
Source: ArXiv.org (preprint, 2025-12-01)
Field: Materials Science — Materials Chemistry

Neural Network Perturbation Theory (NNPT): Learning Residual Corrections from Exact Solutions Many complex physical systems admit natural decomposition into an exactly solvable component and a perturbative correction. Rather than training neural networks to learn complete trajectories from scratch, we introduce Neural Network Perturbation Theory (NNPT), where networks predict only residual perturbations after analytically subtracting known exact solutions. We validate this framework through systematic comparison: using identical 2x32 architectures, correction learning achieves 28-54x lower validation error compared to networks trained on complete trajectories. Using the gravitational three-body problem as a test bed, we investigate capacity transitions in fixed-architecture multilayer perceptrons as Jovian mass varies from 0.05 to 30 times its physical value. An equalized-accuracy protocol reveals that both minimal network capacity and training time exhibit sharp transitions at f_c = 15.6+-1.0, where the system enters a strongly chaotic regime. At this transition, minimal capacity jumps approximately sevenfold from ~1,200 to ~8,600 parameters (architectures 2x32 and 3x64). Preliminary exploration of sequential two-stage corrections suggests that first-stage networks already capture dominant perturbative features. Our symplectic integrator maintains relative energy conservation below 2x10^-7 throughout, confirming that transitions reflect physical complexity rather than numerical error. Our results establish correction learning as a general strategy for parameter-efficient surrogates and demonstrate that physical complexity imposes fundamental capacity barriers on fixed-architecture networks at chaos onset. Residual ; Artificial neural network ; Perceptron ; Perturbation (astronomy) ; Integrator ; Perturbation theory (quantum mechanics) ; Chaotic ; Physical system Machine Learning in Materials Science ; Quantum many-body systems ; Model Reduction and Neural Networks
Authors: WANG Min | CHE Changjia | GAO Xiangsheng | ZAN Tao | GAO Peng | ZHANG Yunfei
Source: Journal of Mechanical Engineering (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Tool Wear Condition Monitoring and Remaining Life Prediction under Complex Working Conditions：A Review 摘要： 当前制造企业面临着需要迅速响应市场多样化和不确定性需求的挑战。小批量个性化产品机械加工任务越来越多，传统的刀具磨损状态监测技术与刀具管理模式不再适用于工况条件频繁变化的制造环境。现存的刀具磨损状态监测与剩余寿命预测的文献综述大都聚焦于单一定工况。为弥补上述缺陷，系统地分析归纳了国内外复杂工况条件下刀具磨损状态监测及剩余寿命预测的最新研究成果，并提出了进一步的研究方向。根据国内外学者近年来的研究工作，首先详细地论述了基于传感技术的间接刀具磨损状态监测方法的研究进展。分别从单传感器监测与多传感器联合监测角度综述了信号处理与特征提取、监测模型的选择在复杂工况条件下的应用现状。其次，总结了迁移学习方法在复杂工况条件下刀具磨损状态监测技术中的应用；此外，从基于磨损退化模型、数据驱动模型以及混合模型角度概括了复杂工况条件下剩余寿命预测的研究现状；最后，归纳了复杂工况条件下刀具磨损状态监测及剩余寿命预测的研究重点和发展趋势。对未来的研究工作具有一定的理论参考与启示作用。 Condition monitoring ; Tool wear ; Condition-based maintenance ; Disease monitoring Metal Alloys Wear and Properties ; Mechanical stress and fatigue analysis ; Lubricants and Their Additives
Authors: Mahboobeh Shahbazi | Ali Dehghan Manshadi | K. P. Shinde | Ian D.R. Mackinnon
Source: Materials (article, 2025-02-17)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Magnetocaloric Properties and Microstructures of HoB2 and Nb-Substituted HoB2 We report on the arc melt syntheses of HoB<sub>2</sub> and Nb-substituted HoB<sub>2</sub> polycrystalline ingots and their magnetocaloric and microstructural properties. XRD data and microstructural analysis reveal that a nominal 10% Nb addition during synthesis results in changes to unit cell parameters and grain morphology. Interpretation of the refined cell parameters using Vegard's law shows that Nb substitutes into HoB<sub>2</sub> with stoichiometry Ho<sub>0.93</sub>Nb<sub>0.07</sub>B<sub>2</sub>. Arc-melted products are polycrystalline bulk samples containing minor phases such as Ho<sub>2</sub>O<sub>3</sub>, Ho, and HoB<sub>4</sub>. Nb substitution results in a smaller grain size (~sub-micron) and a higher Curie temperature, T<sub>C</sub>, compared to HoB<sub>2</sub>. With a 10 T applied field, the maximum magnetic entropy, ΔS<sub>M</sub>, for HoB<sub>2</sub> and for Ho<sub>0.93</sub>Nb<sub>0.07</sub>B<sub>2</sub>, is 46.8 Jkg<sup>-1</sup>K<sup>-1</sup> and 38.2 Jkg<sup>-1</sup>K<sup>-1</sup> at 18 K and 21 K, respectively. Both samples show second-order phase transitions. Despite high totals of minor phases (e.g., ~10 wt.% and ~25 wt.%), the calculated relative cooling powers are greater than 1300 Jkg<sup>-1</sup> and 600 Jkg<sup>-1</sup> at 10 T and 5 T, respectively. The magnetocaloric properties of both samples are consistent with Holmium boride compounds prepared via alternative methods. Magnetic refrigeration ; Microstructure ; Materials science ; Composite material ; Physics ; Magnetization ; Magnetic field Magnetic and transport properties of perovskites and related materials ; Rare-earth and actinide compounds ; Magnetic Properties of Alloys
Authors: Ghazwan F. Fadhil | Hussein M. Ali
Source: Zanin Journal of Science and Engineering (article, 2025-09-29)
Field: Chemistry — Organic Chemistry

PM6 and PDDG vs. DFT: A Computational Assessment of the Stability of cis and trans para Amino-dichloro Chalcone Isomers. Chalcone molecules are well known for their versatile chemical properties and diverse applications in pharmaceuticals and materials science, making their conformational stability vital for understanding their behavior. However, because DFT calculations are computationally expensive, this study aims to evaluate whether semi-empirical methods such as PM6 and PDDG can serve as qualitatively reliable alternatives for assessing the configurational and geometrical stability of chalcone isomers. This study investigates model compounds (E) or (Z)-1-(4-aminophenyl)-3-(i,j-dichlorophenyl) prop-2-en-1-one, abbreviated as trans and cis chalcone. Dihedral scan results showed that PDDG predicts trans chalcones to prefer the s-cis conformation, consistent with DFT/B3LYP (6-311G (d,p)) calculations. Regarding syn and anti-syn Cl substitution patterns relative to the carbonyl direction and conformation, PDDG prefers the syn conformer in all trans chalcones, findings that agree with DFT, except for the (i=3, j=4) isomer. PM6 also agreed with DFT in predicting the anti-syn conformation for both trans and cis (3,4) isomers. For cis isomers, there is general agreement among PM6, PDDG, and DFT that they predominantly favor the anti-syn conformation over the syn. However, exceptions include the (3,4) isomer in DFT and PDDG, which prefer the syn conformation. PDDG agrees with DFT that all trans isomers are consistently more stable than cis isomers. These findings demonstrate that semi-empirical methods, particularly PDDG, can offer a cost-effective and reasonably accurate alternative for preliminary conformational stability assessments of chalcone derivatives. PDDG emerges as a more consistent and computationally efficient qualitative alternative to DFT, whereas PM6 shows less reliable agreement and should be applied with caution. Conformational isomerism ; Dihedral angle ; Stability (learning theory) ; Chalcone ; Cis–trans isomerism ; Molecule ; Density functional theory Synthesis and biological activity ; Organic Chemistry Cycloaddition Reactions ; Synthesis and Biological Evaluation