jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Alireza Kalaei | Jinxin Yu | Jian Han | David J. Srolovitz | A.H.W. Ngan
Source: International Journal of Plasticity (article, 2025-11-21)
Field: Materials Science — Materials Chemistry

A flux boundary condition for grain boundary-dislocation interaction using all-dislocation density dynamics (ADD) • A flux boundary condition coupled with a Burgers vector conservation law is established, enabling the simulation of intergranular dislocation fluxes. • Statistical models for dislocation nucleation and annihilation are established for the first time for ADD. • Successful simulation of GB-misorientation effects on strain hardening and Hall-Petch relationship confirms the ADD framework for mesoscopic simulation of GB effects. Grain boundaries (GBs) play a crucial role in the plasticity of polycrystalline materials, yet mesoscopic simulation methods to study their effects remain scarce. During plastic deformation, dislocations interact with GBs in various ways—they may transfer to adjacent grains, reflect back, or be absorbed—depending on the GB's properties. Past attempts to understand these effects have predominantly relied on atomistic simulation with limited spatiotemporal scales. Here, we exploit an "all-dislocation density" (ADD) dynamics framework to simulate plasticity within grains and at GBs. We derived a flux boundary condition for ADD that incorporates the dislocation density flux at the GB and implements it numerically on a rhombus mesh structure. The dislocation flux is computed using a mathematically robust framework that rigorously accounts for factors affecting slip transfer. The numerical scheme examines the effects of misorientation angle and grain size on slip transfer under constant stress, as well as constant stress and strain rate conditions. The results reveal that lower misorientation angles lead to higher plastic strain and mobile dislocation density. Furthermore, plastic strain is inversely proportional to the square root of the grain size, aligning with the Hall-Petch relationship. Strain hardening intensifies with increasing grain boundary misorientation, reflecting reduced slip transfer through less permeable boundaries. The study also investigates how mobility and initial dislocation density influence lattice resistance and GB strengthening, revealing transitions between hardening mechanisms. These expected results confirm that the ADD framework is appropriate for mesoscopic simulation of GB effects in dislocation plasticity. Misorientation ; Mesoscopic physics ; Grain boundary ; Grain boundary strengthening ; Plasticity ; Dislocation ; Slip (aerodynamics) ; Strain hardening exponent Microstructure and mechanical properties ; Nonlocal and gradient elasticity in micro/nano structures ; Microstructure and Mechanical Properties of Steels
Authors: Ömer Dilek
Source: TURKISH JOURNAL OF CHEMISTRY (article, 2025-08-18)
Field: Chemistry — Organic Chemistry

Comprehensive study of imidazole-based hydrazones: From design, synthesis, and characterization to in vitro and in silico antiproliferative activity analysis The aim of this study was to synthesize novel imidazole-cored hydrazones and investigate their cytotoxic activities against human breast and lung cancer cell lines using in vitro and in silico techniques. For this purpose, 5 novel compounds (6 and 7a-7d) were synthesized. The structures of the synthesized compounds were confirmed using spectroscopic methods. The cytotoxic effects were evaluated against human lung (A549) and breast (MCF-7) cancer cell lines using the MTT assay. All synthesized compounds had higher cytotoxic activity against MCF-7 cells (IC<sub>50</sub> < 9.262 μM) than the control drug cisplatin. However, their cytotoxic activity against A549 cells (IC<sub>50</sub> > 2.605 μM) was lower than that of cisplatin. Except for compound 7d in the A549 cell line, the IC<sub>50</sub> values for all compounds were below 10 μM. Absorption, distribution, metabolism excretion, and toxicity (ADMET) properties showed that all compounds follow Lipinski's rule of five except for compounds 7b and 7d because of high molecular weight. The binding properties of the synthesized compounds to cancer-related proteins (PDB IDs: 1M17, 2XIR, 1E8X, and 1MP8) were also investigated using the molecular docking technique. All compounds showed higher binding affinity to these proteins than the standards used for comparison (erlotinib, sorafenib, copanlisib, and ifebemtinib). As the 7c compound had higher cytotoxicity against the MCF-7 cancer cell line than the others and 2XIR-compound complexes had higher docking scores than other proteins, a molecular dynamics (MD) simulation study was performed to support the stability of the 2XIR-7c complex. The MD simulation results showed that the complex was stable during the 100 ns simulation. When all studied parameters were evaluated, compound 7c had the most potential for further drug development. Chemistry ; In silico ; Imidazole ; In vitro ; Combinatorial chemistry ; Characterization (materials science) ; Stereochemistry ; Biochemistry ; Nanotechnology Synthesis and biological activity
Authors: Sonia Freddi | Luca Vaghi | Andrea Penoni | Luca Scapinello | L. Sangaletti
Source: Chemosensors (article, 2025-05-05)
Field: Chemistry — Spectroscopy

A Minimal Electronic Nose Based on Graphene Functionalized with Metalated Pyrazinoporphyrazines and Phthalocyanines for Ammonia, Benzene, and Hydrogen Sulfide Discrimination The development of electronic noses is, nowadays, essential for several applications, including breath analysis and industrial security. Ammonia, benzene, and hydrogen sulfide are particularly important due to their environmental and health impacts. Here, graphene-based sensors, functionalized with unconventional in-house synthesized zinc and copper octyl-pyrazinoporphyrazines and commercially available zinc phthalocyanine, have been prepared. Enhanced solubility given by the octyl chains allowed us to exploit drop-casting as a straightforward functionalization technique. The sensors demonstrated excellent performance for detecting ammonia, benzene, and hydrogen sulfide as a single sensor, with a competitive detection limit and a high sensitivity compared to the state of the art. In particular, functionalization enabled the detection of hydrogen sulfide, for which no response is observed with bare graphene, and lowered the detection limit for all the gases compared to bare graphene. Additionally, the prepared sensors have been assembled into an e-nose that shows promising potentiality to be used for both industrial and medical applications thanks to its excellent discrimination capability of single gases and mixtures. Graphene ; Benzene ; Ammonia ; Hydrogen sulfide ; Sulfide ; Electronic nose ; Hydrogen ; Materials science ; Inorganic chemistry ; Photochemistry ; Chemistry ; Nanotechnology ; Organic chemistry ; Sulfur Molecular Sensors and Ion Detection ; Advanced biosensing and bioanalysis techniques ; Gas Sensing Nanomaterials and Sensors
Authors: Jingwen Huang | Ningsheng Xu | Yu Mao Wu | Ran Xue | Yué Fang | Hongjia Zhu | Weiliang Wang | Huanjun Chen | Shaozhi Deng
Source: Materials (article, 2025-04-04)
Field: Materials Science — Materials Chemistry

Interactions of Terahertz Photons with Phonons of Two-Dimensional van der Waals MoS2/WSe2/MoS2 Heterostructures and Thermal Responses The interaction between terahertz (THz) photons and phonons of materials is crucial for the development of THz photonics. In this work, typical two-dimensional (2D) van der Waals (vdW) transition metal chalcogenide (TMD) layers and heterostructures are used in THz time-domain spectroscopy (TDS) measurements, low-wavenumber Raman spectroscopy measurements, calculation of 2D materials' phonon spectra, and theoretical analysis of thermal responses. The TDS results reveal strong absorption of THz photons in the frequency range of 2.5-10 THz. The low-wavenumber Raman spectra show the phonon vibration characteristics and are used to establish phonon energy bands. We also set up a computational simulation model for thermal responses. The temperature increases and distributions in the individual layers and their heterostructures are calculated, showing that THz photon absorption results in significant increases in temperature and differences in the heterostructures. These give rise to interesting photothermal effects, including the Seebeck effect, resulting in voltages across the heterostructures. These findings provide valuable guidance for the potential optoelectronic application of the 2D vdW heterostructures. Phonon ; Terahertz radiation ; Heterojunction ; Raman spectroscopy ; Materials science ; Photon ; Absorption (acoustics) ; van der Waals force ; Optoelectronics ; Condensed matter physics ; Photonics ; Terahertz time-domain spectroscopy ; Terahertz spectroscopy and technology ; Spectroscopy ; Photon energy ; Physics ; Optics ; Molecule 2D Materials and Applications ; Advanced Thermoelectric Materials and Devices ; Thermal properties of materials
Authors: Yunhai Wang | Zhaoshuai Zhu | Wulan Mao | Kuanbo Cui | Liling Yang | Lina Sun | Wenjie Ma | Wenqiang Ma | Binbin Xiang
Source: Foods (article, 2025-12-01)
Field: Chemistry — Analytical Chemistry

Multivariate Quantitative Prediction of Soluble Solids Content, Moisture Content, and Fruit Firmness in ‘Dinosaur Egg’ Apricot Plum via Near-Infrared Spectroscopy with Cross-Parameter Feature Fusion and SHapley Additive exPlanations-Based Optimization To meet market demand for fresh 'Dinosaur Egg' Apricot plum and realize effective quality classification, this study developed a non-destructive quality evaluation method using near-infrared spectroscopy (NIRS) with cross-parameter feature fusion. Spectral data were preprocessed, and key bands were screened via Competitive Adaptive Reweighted Sampling (CARS) and Shuffled Frog Leaping Algorithm (SFLA). Partial Least Squares Regression (PLSR) models for soluble solids content (SSC), moisture content (MC), and fruit firmness (FF) were established. Chemical index features were fused with FF-related preliminary features, and SHapley Additive exPlanations (SHAP) optimized feature contribution. Final models showed high performance: SSC (Rc2 = 0.9354, Rp2 = 0.9302, RMSE = 0.5212° Brix), MC (Rc2 = 0.9367, Rp2 = 0.9314, RMSE = 5.037 × 10<sup>-5</sup>), and FF (Rc2 = 0.8151, Rp2 = 0.7986, RMSE = 1.2710 N). This strategy improved the multi-quality detection accuracy, especially for FF, and provides technical support for intelligent fruit grading. Mean squared error ; Partial least squares regression ; Feature (linguistics) ; Multivariate statistics ; Moisture ; Water content ; Feature selection ; Quality (philosophy) Spectroscopy and Chemometric Analyses ; Smart Agriculture and AI ; Remote Sensing in Agriculture
Authors: Puneet Kumar | Tusharika Kotra | Waseem I Lone | Yassir Arfath | Harshita Tiwari | Ashutosh K. Shukla | Zabeer Ahmed | Sheikh Rayees | Jasha Momo H. Anãl
Source: Frontiers in Pharmacology (article, 2025-06-27)
Field: Chemistry — Organic Chemistry

Design, synthesis and antiproliferative activity of novel colchicine derivatives: selective inhibition of melanoma cell proliferation Colchicine binds to tubulin and destabilizes microtubules, stopping cell division and causing apoptosis. Its anti-cancer property affects microtubule integrity despite its reported toxicity. A series of novel colchicine derivatives were synthesized using the multi-component reaction method and evaluated for their antiproliferative properties, aiming to enhance their efficacy as anti-cancer agents compared to the parent compound, colchicine. With the SRB assay, we tested these derivatives for their anti-cancer efficacy against lung, breast, and melanoma using several human cancer cell lines, including A549, MCF-7, MDAMB-231, and A375. The study identified a derivative, <b>3g</b>, as notably more effective against melanoma cells, with a selectivity index about two times higher than colchicine. We further investigated the anti-cancer efficacy of compound <b>3g</b> on human melanoma cells using additional <i>in vitro</i> models, including the wound healing assay and colony formation assay. Compound <b>3g</b> inhibited colony formation by up to 62.5% and reduced the migration potential of melanoma cells by 69%. The <i>in silico</i> studies reveal the probable interactions with the colchicine binding sites that have a comparable pose to colchicine. <b>3g</b> formed a hydrogen bond with Cys241, Asn258 and a salt bridge with Lys352, which is important for its tubulin polymerization inhibitory activity. These findings suggest that <b>3g</b> could selectively target melanoma cells, minimizing toxicity to healthy cells and potentially providing a safer and more effective treatment option with improved therapeutic outcomes. Colchicine ; Melanoma ; Cancer cell ; Chemistry ; Cancer research ; Toxicity ; Apoptosis ; In vitro ; Microtubule polymerization ; Pharmacology ; Cell growth ; Tubulin ; Cell culture ; Cancer ; Cytotoxicity ; Microtubule ; Biology ; Biochemistry ; Cell biology Synthesis and biological activity ; Cancer Mechanisms and Therapy ; Synthesis and Biological Evaluation
Authors: Ruan Pedro. R. Moura | Bárbara Matos Cruz | Tatiane S. Lilge | Adriano B. Andrade | Mário E.G. Valério | Zélia Soares Macedo | José J. Rodrigues | Márcio A. R. C. Alencar
Source: Sensors (article, 2025-04-06)
Field: Materials Science — Materials Chemistry

Comparative Analysis of Spectral Broadening Techniques for Optical Temperature Sensing in Yttrium Fluoride (YF3) Doped with Neodymium In this work, YF<sub>3</sub>:Nd<sup>3+</sup> powder was synthesized using the microwave-assisted hydrothermal method at a low temperature (140 °C) and short synthesis time (1 h). The photoluminescence and optical temperature sensing properties of YF<sub>3</sub>:Nd<sup>3+</sup> were examined using 800 nm laser excitation, focusing on the emission corresponding to the <sup>4</sup>F<sub>3/2</sub> → <sup>4</sup>I<sub>9/2</sub> transition of Nd<sup>3+</sup>. The performance of YF<sub>3</sub>:Nd<sup>3+</sup> as an optical temperature sensor was evaluated using the full width at half maximum (FWHM), band broadening at 30% of maximum intensity (Δλ<sub>30%</sub>), and valley-to-peak intensity ratio (VPR) techniques. All techniques demonstrated good repeatability and reproducibility. The best results were obtained using the VPR (V1/P1) method, which exhibited the highest relative sensitivity and the lowest temperature uncertainty, with values of 0.69 ± 0.02% K<sup>-1</sup> and 0.46 ± 0.09 K at 303 K, respectively. YF<sub>3</sub>:Nd<sup>3+</sup> shows promise as an optical temperature sensor operating entirely within the first biological window. Neodymium ; Yttrium ; Doping ; Fluoride ; Materials science ; Optoelectronics ; Spectral analysis ; Optics ; Chemistry ; Laser ; Physics ; Inorganic chemistry ; Spectroscopy ; Metallurgy Luminescence Properties of Advanced Materials ; Solid State Laser Technologies ; Spectroscopy and Laser Applications
Authors: Retno Damayanti | Yusuf Hendrawan | Sandra Sandra
Source: Journal of Global Innovations in Agricultural Sciences (article, 2025-07-13)
Field: Chemistry — Analytical Chemistry

Machine Learning based estimation of Chlorophyll and Flavonoid content in Bitter Leaf using Color and GLCM Texture Features The prediction of plant biochemical content is critical for applications in both agriculture and pharmacology. This study presented a non-invasive approach that integrates Gray Level Co-occurrence Matrix (GLCM) texture analysis with Artificial Neural Networks (ANNs) to estimate chlorophyll and flavonoid content in Vernonia amygdalina (bitter leaf). Leaves at three developmental stages were analyzed using standard spectrophotometric methods for validation. GLCM features (contrast, correlation, energy, and homogeneity) were extracted from normalized leaf images, and feature selection techniques were employed to identify the most predictive variables. An optimized ANN, trained and validated using these selected features, demonstrated high predictive accuracy without relying on destructive sampling methods. This integrated GLCM-ANN framework offers improved efficiency, reduced costs, and enhanced scalability compared to conventional approaches. Its potential applications extend to precision agriculture enabling real-time monitoring of plant health, early stress detection, and optimized nutrient management as well as to the pharmaceutical industry for improving the quality control of herbal medicines. Future work will focus on expanding the dataset and incorporating multi-modal imaging to further refine model performance and advance non-invasive plant biochemical analysis. Keywords: Bitter leaf, photosynthesis, non-destructive biochemical analysis, hyperspectral imaging, regression models, Artificial Neural Networks, precision agriculture. Flavonoid ; Texture (cosmology) ; Artificial intelligence ; Content (measure theory) ; Computer science ; Pattern recognition (psychology) ; Computer vision ; Mathematics ; Chemistry ; Image (mathematics) Spectroscopy and Chemometric Analyses ; Smart Agriculture and AI
Authors: Farnaz Mazaheri Karvandian | Pascal Hubert
Source: Polymer Engineering and Science (article, 2025-02-19)
Field: Materials Science — Materials Chemistry

Quantitative assessment of dispersion stability and processing parameters in graphene‐enhanced unsaturated polyester resins: Effect of mixing techniques Abstract Recent advances in cost‐effective graphene mass production highlight its potential for industrial applications, along with the challenges of achieving and controlling uniform dispersion at a large scale. State‐of‐the‐art approaches such as functionalization, solvent mixing, and sonication are costly for large‐scale use. As for dispersion analysis, microscopy techniques such as scanning electron microscopy and transmission electrical microscopy are still commonly employed, while emerging quantitative methods, including electrical conductivity measurements, micro‐CT, and machine learning, remain time‐intensive and are limited to fully‐cured nanocomposites. This study aims to evaluate three mixing techniques—mechanical mixing, high shear mixing, and probe sonication—for dispersing an industrial mass‐produced graphene powder in an unsaturated polyester resin. Their impact on processing parameters is examined using thermal and rheology analysis. Furthermore, dispersion states throughout the processing window are quantified for the first time. Results indicate that graphene addition inhibits resin curing, delaying gelation and increasing peak temperatures. Mechanical mixing exhibited the lowest dispersion efficiency with dispersion indices of 62.87%, 65.15%, and 66.37% at 0.25, 0.5, and 0.75 Wt.% graphene, respectively. Probe sonication was most effective at lower concentrations (66.65% and 68.20% at 0.25 and 0.5 Wt.%), while high shear mixer excelled at 0.75 Wt.% graphene (69.11%) due to increased viscosity. The dispersion states remained stable during curing, as the resin's higher viscosity restricted nanofiller mobility. Highlights Graphene delays resin curing (5.8%–40%) by radical scavenging and hindrance. Objective method for quantitative graphene dispersion across processing window. Better dispersion obtained using high shear mixer at higher graphene content. High resin viscosity stabilizes graphene dispersion, limits mobility in curing. Materials science ; Mixing (physics) ; Unsaturated polyester ; Graphene ; Polyester ; Dispersion (optics) ; Composite material ; Chemical engineering ; Nanotechnology ; Optics Graphene research and applications ; Advancements in Battery Materials ; Carbon Nanotubes in Composites
Authors: Mohyeldin Ragab | Eslam Deef-Allah | Magdy Abdelrahman
Source: Applied Sciences (article, 2025-07-20)
Field: Chemistry — Analytical Chemistry

FTIR Characterization of Asphalt SARA Fractions in Response to Rubber Modification Asphalt–rubber binders (A-RBs) have a long and deep history of use; however, little is known regarding the interrelated chemical behaviors and miscibility of rubber with the asphalt fractions [saturates, aromatics, resins, and asphaltenes (SARA)]. This study comprehensively attempted to address this knowledge deficiency by employing Fourier transform infrared spectroscopy (FTIR) to investigate the chemical evolution of A-RBs. A-RB interacted at 190 °C and 3000 min−1 for 8 h was deemed to have the optimal rheological performance. FTIR of the liquid fractions of A-RB 190–3000 showed a prominent chemical shift in the SARA fractions, with new peaks that showed rubber polybutadiene (PB) and polystyrene migration into asphaltenes. Meanwhile, decreases in peaks with C–H aromatic bending and S=O stretching for the A-RB 190–3000 saturates showed that the rubber absorbed low-molecular-weight maltenes during swelling. Peaks associated with C=C aromatic appeared in saturates and aromatics, respectively, emphasizing that unsaturated components migrated from the rubber into the asphalt. Thermal analysis showed that rubber dissolution for this sample reached 82%. While a PB peak existed in asphaltenes of A-RB 220–3000, its intensity was diminished by depolymerization, thus compromising the integrity of the migrated rubber structure and generating less rheological enhancement. This study concludes that FTIR characterization of SARA fractions offers valuable insights into the interactions between asphalt and rubber, and that regulated processing conditions are essential for enhancing binder performance. Characterization (materials science) ; Materials science ; Natural rubber ; Composite material ; Polymer science ; Nanotechnology Petroleum Processing and Analysis ; Asphalt Pavement Performance Evaluation ; NMR spectroscopy and applications
Authors: Nan Zhang | Bao Dong Zhao | Yang Pan | Haifei Zhang
Source: Nanomaterials (article, 2025-08-12)
Field: Materials Science — Biomaterials

Systematic Study of Preparing Porous CaCO3 Vaterite Particles for Controlled Drug Release Porous CaCO<sub>3</sub> vaterite particles have been widely used as drug carriers for biomedical applications due to their high biocompatibility and low production costs. However, controlling the particle size and porosity of CaCO<sub>3</sub> nanoparticles with the desired crystalline phase is still challenging. In this study, we have systematically investigated the preparation of CaCO<sub>3</sub> nanoparticles under various conditions including precursor types/ratios/concentrations, additive concentrations (ethylene glycol), and temperatures. The materials were fully characterized by optical microscopy, scanning and transmission electron microscopy, infrared spectroscopy, powder X-ray diffraction, dynamic laser scattering, thermogravimetric analysis, and gas sorption. The impacts of the reaction parameters were rationalized and the mechanism for the formation of porous vaterite particles was suggested. It was possible to produce porous vaterite nanoparticles (200 nm) under the optimized conditions, which were further used as drug carrier to upload a model drug curcumin. The potential of using these vaterite particles for controlled drug release was demonstrated. Vaterite ; Chemical engineering ; Materials science ; Nanoparticle ; Sorption ; Thermogravimetric analysis ; Porosity ; Dynamic light scattering ; Biocompatibility ; Drug delivery ; Nanotechnology ; Calcium carbonate ; Chemistry ; Adsorption ; Organic chemistry ; Composite material ; Metallurgy Calcium Carbonate Crystallization and Inhibition ; Bone Tissue Engineering Materials ; Polymer Surface Interaction Studies