jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Аlyona Lovska | Ján Dižo | Vasyl Ravlyuk | Dmytro Skurikhin | Andrij Rybin
Source: Acta Technica Jaurinensis (article, 2025-05-28)
Field: Materials Science — General Materials Science

Reduction of stresses in a passenger car frame under operating modes by means of an intermediate adapter The article highlights the results of determining the strength of the passenger car frame under operational loading modes. The most loaded components of the frame are determined. It is proposed to use an intermediate adapter between the passenger car frame and the body to reduce the load on the frame. The peculiarity of such an adapter is that it consists of two metal sheets with a layer of energy-absorbing material in-between. The thickness of the adapter’s sheets is determined using the Bubnov-Galerkin method. The results of the strength calculation for the frame with an intermediate adapter are presented. They demonstrate that the design solutions proposed can reduce the stresses in the frame by 25% and displacements by 29% compared to those for a typical design. The research will contribute to the development of best practices for the design of modern passenger car structures with improved technical, economic and operational characteristics, and for the higher efficiency of passenger car operations. Adapter (computing) ; Reduction (mathematics) ; Frame (networking) ; Automotive engineering ; Structural engineering ; Computer science ; Engineering ; Materials science ; Mechanical engineering ; Electrical engineering ; Mathematics ; Geometry Material Properties and Applications ; Mechanical Engineering and Vibrations Research ; Engineering Diagnostics and Reliability
Authors: Xiaohui Wang | Zijing Wu | Zhihao Gong | D. Muhammad | Bin Hu | Peifeng Su | Zhaoxi Sun
Source: ChemRxiv (preprint, 2025-05-29)
Field: Materials Science — Materials Chemistry

All-atom Picture of Cucurbituril Detoxification Coordination The pumpkin-like supra-molecular container Cucurbit[8]uril (CB8) is a promising drug carrier and detoxifier that stably coordinates a series of structurally diverse guests with high association constants. Despite the good biocompatibility of CB8, its practical use is limited by the poor solubility, which could be resolved by methyl substitution Me4CB8. However, this comes with additional difficulties in molecular modelling due to the breaking of the D8h symmetry (to C2v and even lower). The binding-mode space is further complicated by complex structural features of abused drugs (e.g., Fentanyl with multiple aromatic rings). In this work, we present a thorough characterization of cucurbiturils host-guest coordinations on a batch of practical detoxification situations with advanced enhanced sampling techniques in conjunction with the most accurate fixed-charge parameter set, where the water-soluble methylated Me4CB8 is parametrized at B97-3c and the 10 abused drugs are fitted at r2SCAN-3c, achieving a practical accuracy limit of current fixed-charge modelling for cucurbiturils host-guest binding. While the predicted binding thermodynamics agree with experimental values, additional all-atom insights into the binding modes and the nature of host-guest interactions that are absent in experimental measurements are presented in great detail, using a combination of force-field energetics and advanced quantum mechanics-based energy decomposition analysis. Cucurbituril ; Detoxification (alternative medicine) ; Atom (system on chip) ; Chemistry ; Nanotechnology ; Computer science ; Materials science ; Organic chemistry ; Supramolecular chemistry ; Medicine ; Molecule ; Parallel computing Nuclear Materials and Properties ; Radioactive element chemistry and processing ; Crystallography and molecular interactions
Authors: Thiti Sonphakdi | Mohammad Fikry | Saranya Jansamutr | Kitipong Assatarakul
Source: Sustainable Food Technology (article, 2025-01-01)
Field: Chemistry — Analytical Chemistry

Sustainable recovery of bioactive compounds from <i>Nelumbo nucifera</i> using ultrasound-assisted extraction optimized through response surface methodology This study details the optimization of ultrasound assisted extraction from lotus flowers. The potent antioxidant activities are revealed, and the thermodynamic properties of the process are analyzed. Nelumbo nucifera ; Extraction (chemistry) ; Response surface methodology ; Chromatography ; Chemistry ; Computer science ; Biology ; Botany ; Lotus Chromatography in Natural Products ; Phytochemical Studies and Bioactivities ; Natural Products and Biological Research
Authors: Carla M. Uribe-Rincón | Thorsten M. Gesing | M. Mangir Murshed
Source: Zeitschrift für Kristallographie - Crystalline Materials (article, 2025-06-23)
Field: Materials Science — Materials Chemistry

Synthesis of schafarzikite-type (PbBi)(Fe <sub> 1− <i>x</i> </sub> Mn <sub> <i>x</i> </sub> )O <sub>4</sub> : a study on structural, spectroscopic and thermogravimetric properties Abstract In the mineral schafarzikite (FeSb 2 O 4 ) the stereochemical active 5 s 2 lone electron pairs (LEPs) play pivotal roles to diverse crystal-physico-chemical properties. The complete substitution of Sb(III) with an equivalent amount of Pb(II) and Bi(III) leads to higher oxidation state of the transition element (e.g., Fe 3+ ) and offers a mixed stereochemical activity of the 6 s 2 LEPs. Here we report the synthesis and characterization of a solid solution (PbBi)(Fe 1− x Mn x )O 4 ( x = 0–1.0; Δ x = 0.1). The polycrystalline samples are synthesized in sealed quartz tubes at 923 K and a pressure of about 1.0 Pa. The crystal structure of each member of the solid solution has been analyzed by X-ray power diffraction data Rietveld refinements. The metric and the geometric parameters (bond lengths, angles, distortion of the polyhedra) have been followed with respect to the chemical composition. The Wang-Liebau eccentricity (WLE) parameter, which measures the strength of the stereochemical activity, has been found to be associated with the over-bonding nature of the LEP cations. The vibrational properties are characterized using Raman and infrared spectroscopy, supporting the structural features. The optical band gap is evaluated from the UV/Vis diffuse reflectance spectra using both conventional Tauc’s and derivation of absorption spectrum fitting (DASF) methods. This study particularly highlights the miscibility between Fe(III) and Mn(III) cations on a single Wyckoff site within the schafarzikite-type structures, where the LEP driven void channels seem to be more suitable for a small cation (e.g., Li + ) insertion than the mineral schafarzikite. Thermogravimetric analysis ; Materials science ; X-ray crystallography ; Crystallography ; Analytical Chemistry (journal) ; Diffraction ; Chemistry ; Physics ; Optics Thermal and Kinetic Analysis ; Crystal Structures and Properties ; X-ray Diffraction in Crystallography
Authors: Bruno Aparecido Sousa Figueiredo Sena | Larissa Nazaré Queiroz de Araujo Almeida
Source: AIP Advances (article, 2025-11-01)
Field: Materials Science — Polymers and Plastics

Dynamic resistance response modeling and simulation of major–minor hysteresis loops in VO2 using RK4 and LLP model for neuromorphic applications This study presents a computational framework to simulate the dynamic resistance behavior of vanadium dioxide (VO2) under pulse-width modulation (PWM) voltage excitation. A central contribution of this study is the ability to model both major hysteresis loops, which correspond to complete phase transitions, and, importantly, minor hysteresis loops resulting from partial and cyclic thermal excitations, a phenomenon that remains largely unexplored in the literature. By integrating the Limiting Loop Proximity hysteresis model with a fourth-order Runge–Kutta solver, the approach accurately captures the history-dependent and directional behavior of VO2, dynamically tracking phase boundary evolution and reversal points with high numerical stability under rapid thermal fluctuations. Another key result is the demonstration that VO2 can sustain stable, persistent, and tunable resistive states under subthreshold PWM excitation, without requiring complete phase transitions. This behavior directly supports its application in non-volatile and multi-state memory devices, as well as neuromorphic computing architectures that leverage history-dependent plasticity. The PWM-driven voltage induces periodic thermal modulation in VO2, leading to reversible transitions between semiconducting and metallic states, governed by strong nonlinearity and hysteresis linked to thermal history. The model, calibrated against experimental data from thin (∼100 nm) VO2 films grown on semi-insulating substrates, employs smooth and adaptive voltage ramps during switching to realistically emulate thermal inertia, avoiding artificial discontinuities. These results advance the understanding of hysteretic behavior in VO2 under cyclic excitation and reinforce its potential for memristive devices, spiking neural networks, and energy-efficient in-memory computing. Neuromorphic engineering ; Hysteresis ; Memristor ; Control theory (sociology) ; Voltage ; Nonlinear system ; Thermal ; Modulation (music) Transition Metal Oxide Nanomaterials ; Advanced Memory and Neural Computing ; Neural Networks and Reservoir Computing
Authors: Yong He | Shuaipeng Duan | Wenhao Su
Source: Foods (article, 2025-10-21)
Field: Chemistry — Analytical Chemistry

Improved Real-Time Detection Transformer with Low-Frequency Feature Integrator and Token Statistics Self-Attention for Automated Grading of Stropharia rugoso-annulata Mushroom Manual grading of <i>Stropharia rugoso-annulata</i> mushroom is plagued by inefficiency and subjectivity, while existing detection models face inherent trade-offs between accuracy, real-time performance, and deployability on resource-constrained edge devices. To address these challenges, this study presents an Improved Real-Time Detection Transformer (RT-DETR) tailored for automated grading of <i>Stropharia rugoso-annulata</i>. Two innovative modules underpin the model: (1) the low-frequency feature integrator (LFFI), which leverages wavelet decomposition to preserve critical low-frequency global structural information, thereby enhancing the capture of large mushroom morphology; (2) the Token Statistics Self-Attention (TSSA) mechanism, which replaces traditional self-attention with second-moment statistical computations. This reduces complexity from O(n2) to O(n) and inherently generates interpretable attention patterns, augmenting model explainability. Experimental results demonstrate that the improved model achieves 95.2% mAP@0.5:0.95 at 262 FPS, with a substantial reduction in computational overhead compared to the original RT-DETR. It outperforms APHS-YOLO in both accuracy and efficiency, eliminates the need for non-maximum suppression (NMS) post-processing, and balances global structural awareness with local detail sensitivity. These attributes render it highly suitable for industrial edge deployment. This work offers an efficient framework for the automated grading of large-target crop detection. Integrator ; Security token ; Feature extraction ; Transformer ; Precision and recall ; Inefficiency ; Grading (engineering) Spectroscopy and Chemometric Analyses ; Smart Agriculture and AI ; Image Processing Techniques and Applications
Authors: Yuvraj Chopra | Xinyan Xie | James Clothier | Souparno Ghosh | Hongfeng Yu | Harkamal Walia | Scott E. Sattler
Source: Frontiers in Plant Science (article, 2025-05-29)
Field: Chemistry — Analytical Chemistry

Hyperspectral imaging to characterize the vegetative tissue biochemical changes in response to water deficit conditions in sorghum (Sorghum bicolor) Hyperspectral imaging has been used to determine plant stress status. However, the biological interpretation of the spectral changes remain less explored. This can be addressed by building associations between stress-induced biochemical changes and variations in spectral reflectance. To this end, we tested spectral response of sorghum <i>brown midrib (bmr)</i> mutants under varying water stress levels using hyperspectral imaging (650-1650 nm). The <i>bmr</i> mutants have reduced lignin concentrations in their vegetative tissue which was reflected as spectral differences. Under water stress, the spectral signatures diverged more between the wildtype and mutants compared to control conditions. The genotype-dependent variation in spectral trends under water limitation was associated with differential sensitivity of the genotypes to water-limitation induced changes in energy density. We show that the energy density and relative water content of the plant tissue can be estimated accurately from spectral reflectance. To reduce the computational load, LASSO was used to obtain 22 wavelengths across the camera spectral range (650-1650 nm) in dried samples, to accurately predict energy density comparable to PLSR estimates. The reported wavelengths represent a useful screening tool for fast and reliable calorimetric estimations in bioenergy breeding programs. Sorghum ; Hyperspectral imaging ; Sorghum bicolor ; Sweet sorghum ; Biology ; Agronomy ; Botany ; Remote sensing ; Geology Spectroscopy and Chemometric Analyses ; Leaf Properties and Growth Measurement ; Food composition and properties
Authors: Antônio Clareti Pereira
Source: RECIMA21 - Revista Científica Multidisciplinar - ISSN 2675-6218 (article, 2025-12-17)
Field: Materials Science — Biomaterials

POTASSIUM RECOVERY FROM PHLOGOPITE MICAS: MECHANISMS, AGRONOMIC POTENTIAL, AND RESEARCH GAPS – A REVIEW Phlogopite, a magnesium-rich potassium mica, has recently gained attention as a potential alternative source of potassium (K) for sustainable agriculture. Unlike conventional fertilizers based on soluble salts such as potassium chloride (KCl), phlogopite is abundant in ultramafic and pegmatitic rocks and can serve as a slow-release K source. This review critically examines the physicochemical properties of phlogopite, its weathering behavior, and its potential agronomic applications. Special emphasis is given to recent advances in thermal, mechanochemical, microbial, and chemical activation techniques that enhance potassium release. Agronomic trials demonstrate promising results across a range of crops and soil conditions. However, several barriers remain, including low natural solubility, high activation energy costs, and limited exploration of global reserves. Research gaps are identified regarding the kinetics of K release under field conditions, the environmental impacts of processing routes, and the scalability of activation technologies. This review highlights phlogopite as a promising resource in the transition toward more resilient and locally sourced K inputs in agriculture. Potassium ; Phlogopite ; Weathering ; Low energy Clay minerals and soil interactions ; Polymer-Based Agricultural Enhancements ; Phosphorus and nutrient management
Authors: Magdalena Mikus | Karolina Szulc | Sabina Galus
Source: Processes (article, 2025-11-26)
Field: Materials Science — Biomaterials

The Use of Bioactive Edible Coatings Based on Pectin and Phenolic Acids for Enhancing Quality Attributes of Golden Delicious Apples During Storage This research study investigated the effect of edible coatings made from apple pectin, incorporating caffeic and protocatechuic acids, on the quality attributes of Golden Delicious apples during 28 days of storage at ambient conditions. The study evaluated the rheological properties of the coating solutions, the release of phenolic acids from the edible films, and various quality characteristics of the apples. These characteristics included weight loss, colour, total soluble solids, total titratable acidity, pH, firmness, respiration rate, ripeness level, and sensory analysis. The results showed that all coating solutions exhibited non-Newtonian, shear-thinning flow behaviour, with the sample containing protocatechuic acid demonstrating a decrease in apparent viscosity. Additionally, both phenolic acids were released rapidly from the film into a 96% ethanol medium. The study found that bioactive edible coatings, both with and without phenolic acids, were significantly effective in reducing weight loss, colour changes, firmness, and ripening of apples during storage. The total soluble solids were higher in control apples (14.95 ± 0.48 °Brix at 28 days) compared to the coated samples (13.52–13.53 °Brix at 28 days), indicating that the control apples were riper and contained a higher amount of sugars. Ethylene production decreased after 4 weeks of storage, from 60.40 ppm for the apples before storage to 23.55–25.70 ppm for the coated samples, and only to 52.75 ppm for the control apples. Overall, this study confirmed that the use of developed bioactive coatings extends the shelf life of apples by preserving their quality and sensory attributes during storage. Titratable acid ; Ripeness ; Ripening ; Shelf life ; Pectin ; Control sample ; Chlorogenic acid ; Protocatechuic acid Nanocomposite Films for Food Packaging ; Postharvest Quality and Shelf Life Management ; Microencapsulation and Drying Processes
Authors: Zezhu Zeng | Chen Yue
Source: National Science Open (article, 2025-03-01)
Field: Materials Science — Materials Chemistry

Thermal conductivity of solids from lattice dynamics Heat transport is a fundamental process underlying both natural phenomena and technological advancements.In semiconductors and insulators, where heat is primarily carried by lattice vibrations, the lattice thermal conductivity ( L ) plays a crucial role in governing thermal transport.Lattice dynamics provides a robust theoretical framework for calculating L , with different approaches tailored to the structural and morphological characteristics of materials.Solids can be broadly classified into crystals, glasses, and partially disordered solids, with a continuous crossover between these categories (see Figure 1).In crystalline semiconductors and insulators, heat is primarily carried by phonons.The phonongas model (PGM), introduced by Peierls in 1929, reliably predicts L in simple crystals, ranging from 1000 W/mK for boron arsenide to 0.9 W/mK for silver chloride at 300 K.In glasses, strong atomic disorder breaks down the phonon definition, making the PGM unsuitable for computing glassy L .To address this, Allen and Feldman [1] proposed the AF model in 1993, which describes the glassy heat transport in harmonic glasses through Zener-like tunneling between quasi-degenerate vibrational eigenstates.However, exceptions to these models exist.In certain complex crystals with glass-like heat conduction, such as Tl 3 VSe 4 [2], severe phonon scattering reduces the phonon mean free path below the minimum interatomic spacing, significantly limiting phonon propagation.As a result, L of Tl 3 VSe 4 computed using the PGM substantially underestimates experimental results [2].Moreover, the transition from crystals to glasses is nonsharp, with partially disordered materials [3] occupying an intermediate regime where heat transport cannot be accurately described by either the PGM or the AF model.In 2019, Simoncelli et al. [4] introduced the Wigner transport equation (WTE) to describe heat conduction in solids, incorporating both intraband propagation ( P ) and interband coherence ( C ) via Zener-like tunneling.This framework unifies particle-like phonon propagation (dominant in crystals) and wavelike phonon coherence (dominant in glasses), and the overall L is the summation of P and C .Later, Isaeva et al. [5] developed the Quasi-harmonic Green-Kubo theory (QHGK), which is Thermal conductivity ; Materials science ; Condensed matter physics ; Statistical physics ; Lattice (music) ; Dynamics (music) ; Physics ; Composite material Thermal properties of materials
Authors: Jonathon C. Lambos | A. K. Bhattacharya | Mohammed Al‐Seragi | Franck Duong
Source:  (preprint, 2025-08-13)
Field: Chemistry — Spectroscopy

Expanding the Reach of Membrane Protein-Ligand Interaction Studies through the integration of Mass Spectrometry and Membrane Mimetics Mass spectrometry (MS) offers robust, label-free approaches for characterizing ligand-protein interactions through two main strategies: affinity-based and stability-based assays. Affinity-based methods, such as affinity-selection MS (AS-MS) and mass spectrometry binding assays (MSBA), detect ligand-target interactions by identifying bound ligands or measuring displacement of a reporter ligand. Stability-based techniques, including thermal proteome profiling (TPP) and limited proteolysis-MS (LiP-MS), infer interactions based on changes in a protein’s thermal or proteolytic stability. These MS-based workflows enable proteome-wide analyses with high specificity and throughput. However, their application to membrane proteins (MPs)—a major class of drug targets—has been limited by challenges such as structural complexity, low native expression, and poor compatibility with detergent-based MS protocols. Recent advances in membrane mimetic (MM) systems, including nanodiscs, Peptidiscs, and styrene-maleic acid (SMA) polymers, help address these barriers by maintaining native-like lipid environments and preserving functional MP conformations. These mimetics facilitate proteome-scale solubilization of MPs in forms compatible with MS screening. This review outlines key affinity- and stability-based MS approaches and examines their adaptation for MPs. It also highlights how combining MS techniques with MM systems is expanding the reach of high-resolution, functional analysis of MP–ligand interactions. Mass spectrometry ; Membrane ; Chemistry ; Membrane protein ; Ligand (biochemistry) ; Biophysics ; Chromatography ; Biochemistry ; Biology ; Receptor Analytical Chemistry and Chromatography
Authors: Sunil Kumar | Amit Rai | K. V. Prasad
Source: Scientia Iranica (article, 2025-08-13)
Field: Chemistry — Organic Chemistry

Comparative Analysis of Physico-chemical Properties and Fatty Acid Profiles Derived from Moringa, watermelon and sunflower seeds oil A comparative study was conducted on Moringa, Watermelon, and Sunflower seed oils using conventional (n-hexane) and supercritical CO₂ (SC-CO₂) extraction to evaluate their potential for edible and industrial applications. Physico-chemical analysis revealed that SC-CO₂-extracted oils had slightly lower refractive indices and specific gravities, aligning with previously reported trends. Moringa oil extracted via SC-CO₂ demonstrated superior thermal stability, with a flash point of 288.50 °C and fire point of 296.40 °C, and lower peroxide (1.47–1.95 meq O₂/kg) and acid values (0.74–0.92%) compared to hexane-extracted oil (1.89 meq O₂/kg, 0.85%). Watermelon oil also exhibited improved thermal properties, with flash and fire points reaching 292.4 °C and 305.3 °C, respectively, and slightly reduced peroxide (1.8–2.9 meq O₂/kg) and acid values (2.24–2.93 mg KOH/g) than hexane-extracted oil (2.9 meq O₂/kg, 2.97 mg KOH/g). Similarly, Sunflower oil showed fire points of 339–342 °C, flash points of 314–316 °C, and peroxide and acid values of 6.15–6.93 meq O₂/kg and 3.13–3.86 mg KOH/g, slightly outperforming hexane oil (6.72 meq O₂/kg, 3.53 mg KOH/g). Fatty acid analysis confirmed high unsaturation: 66.04–79.98% (Moringa), 74.23% (Watermelon), and 88.13–91.14% (Sunflower), mainly cis-oleic and linoleic acids. SC-CO₂ extraction offers thermally stable, oxidation-resistant, and solvent-free oils. Moringa ; Sunflower ; Fatty acid ; Sunflower oil ; Chemistry ; Food science ; Horticulture ; Biology ; Biochemistry Edible Oils Quality and Analysis ; Moringa oleifera research and applications