jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Hayrullah Gün Kadıoğlu | Mustafa Özgür Yaylı
Source: International Journal of Mechanics and Materials in Design (article, 2025-07-07)
Field: Materials Science — Materials Chemistry

Analysis of torsional vibration in viscoelastic functionally graded nanotubes with viscoelastic constraints using doublet mechanics theory Abstract In this study, the torsional vibration behavior of functionally graded viscoelastic nanotubes under viscoelastic boundary conditions is investigated in detail within the framework of Doublet Mechanics Theory. A comprehensive solution method is presented that allows the combined consideration of nanoscale effects and viscoelastic behavior; the effects of fundamental parameters such as viscous damping parameter, scale parameter and power law exponent on the system dynamics are analytically revealed. Physical interpretations of both vibration frequencies and damping effects are made from the obtained complex frequency solutions, and the effects of these parameters on the frequency spectrum are analyzed in detail with the help of tables and graphs. The results clearly indicate that classical elastic models are inadequate for the torsional vibration behavior of viscoelastic nanotubes and damping effects at the nano level should not be ignored. Furthermore, it is displayed that there are clear mathematical relationships between the real and imaginary components of the complex frequencies obtained in the system under the direct influence of the viscoelastic model used. In this context, the study makes an important contribution not only theoretically but also in terms of practical applications for the design of nano-mechanical systems. Viscoelasticity ; Solid mechanics ; Vibration ; Materials science ; Torsional vibration ; Structural engineering ; Mechanics ; Classical mechanics ; Composite material ; Physics ; Engineering ; Acoustics Nonlocal and gradient elasticity in micro/nano structures ; Composite Structure Analysis and Optimization ; Thermoelastic and Magnetoelastic Phenomena
Authors: Hayrullah Gün Kadıoğlu | Ömer Cívalek | Büşra Uzun | Mustafa Özgür Yaylı
Source: Acta Mechanica (article, 2025-01-20)
Field: Materials Science — Materials Chemistry

Size-dependent vibration and static analyses of a nanobeam made of time-dependent material attached with viscoelastic boundaries using three different beam theories Abstract In this study, free vibration analysis of viscoelastic nanobeams under viscoelastic boundary conditions has been carried out separately for Euler–Bernoulli, Timoshenko, and Levinson beam theories. First, the non-local theory and the viscoelastic model have been established, and then, the equations of motion have been obtained using Hamilton's principles. Higher-order Fourier series obtained by Stokes’ transforms have been used to solve the problem. With the inclusion of boundary conditions in the problem, an eigenvalue problem has been constructed from which the frequencies for each beam theory can be obtained. The results have been presented in graphs and tables, and some important results have been obtained; for example, the effect of damping decreases as the non-local length scale parameter increases, damping has more effect in large modes, and the influence of viscous damping parameter of Euler–Bernoulli beam theory is more than other beam theories. Viscoelasticity ; Solid mechanics ; Vibration ; Beam (structure) ; Nanomechanics ; Timoshenko beam theory ; Materials science ; Classical mechanics ; Mechanics ; Mathematical analysis ; Structural engineering ; Physics ; Mathematics ; Composite material ; Acoustics ; Engineering ; Nanotechnology Nonlocal and gradient elasticity in micro/nano structures ; Composite Structure Analysis and Optimization ; Thermoelastic and Magnetoelastic Phenomena
Authors: Lu Chen | Yan Li | Yanjie Ma | Lin Gao | Liang Yu
Source: Science Advances (article, 2025-04-16)
Field: Materials Science — Materials Chemistry

Multiscale graph equivariant diffusion model for 3D molecule design Three-dimensional molecular generation is critical in drug design. However, current methods often rely on point clouds or oversimplified interaction models, limiting their ability to accurately represent molecular structures. To address these challenges, this paper proposes the multiscale graph equivariant diffusion model for 3D molecule design (MD3MD). MD3MD partitions molecular conformations into multiscale graphs, assigning different weights to capture atomic interactions across scales. This framework guides the diffusion process, enabling high-quality 3D molecular generation. Experimental results demonstrate that MD3MD excels in both unconditional and conditional generation tasks, producing diverse, stable, and innovative molecules that meet specified conditions. Visualization highlights MD3MD's ability to learn domain-specific patterns and generate molecules distinct from existing datasets while maintaining distributional consistency. By effectively exploring chemical space, MD3MD surpasses previous methods in generating innovative and chemically diverse molecules, offering a notable advancement in the field of molecular design. Computer science ; Visualization ; Theoretical computer science ; Limiting ; Consistency (knowledge bases) ; Graph ; Molecular graph ; Data mining ; Artificial intelligence Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Protein Structure and Dynamics
Authors: Jiahui Liu | Pierre Lanari | Renée Tamblyn | Hugo Domínguez | Jörg Hermann | Daniela Rubatto | Jacob B. Forshaw | Francesca Piccoli | Qian W.L. Zhang | Thorsten Markmann | Julien Reynes | Zhen M.G. Li | Shujuan Jiao | Jinghui Guo
Source: Geochimica et Cosmochimica Acta (article, 2025-01-27)
Field: Chemistry — Inorganic Chemistry

Ultra-fast metamorphic reaction during regional metamorphism Constraining the timescales of metamorphic processes is critical to understanding geodynamics on Earth. It is generally accepted that the rates of metamorphic reactions in regional metamorphism, where fluids are limited or transient, are several orders of magnitude slower than in laboratory experiments. This discrepancy is attributed to several rate-limiting mechanisms affecting metamorphic reactions in natural settings, such as differences in the reactive surface area of the reactants, the magnitude of the driving force for reaction, rates of inter-granular transport and possible fluid content. Here we report an ultra-fast metamorphic reaction within a year, constrained by diffusion modeling on frozen-in chemical gradients of trace elements preserved in metamorphic garnet across a partially melted corona texture. The growth of peritectic garnet occurred in the presence of a melt phase, which distributed along the grain boundaries. The observed chemical gradient of HREE+Y in garnets is interpreted to have formed due to trace element diffusion in the inter-granular melt, recorded by the simultaneous growth of multiple garnet grains across the corona texture. A diffusion model using a fixed boundary condition suggests a timescale of 8.4 (+5.4/-3.3) days for the formation of this corona texture, whereas a moving boundary model provides a slightly longer timescale of less than a year. These timescales are much shorter than those previously obtained from regional metamorphism in nature, but are similar to contact metamorphism in nature and laboratory-based results. Based on these findings, we propose that ultra-fast pulses of metamorphic reactions occur in nature under fluid/melt-present conditions, as elemental diffusion and mass transport in an aqueous fluid or melt are significantly faster than those in mineral lattices and anhydrous grain boundaries. However, rapid metamorphic reactions are difficult to identify due to the insufficient temporal resolution of radioisotope dating and the poor preservation of chemical gradients during subsequent metamorphic reactions. Metamorphism ; Metamorphic rock ; Geology ; Geochemistry ; Earth science ; Petrology Radioactive element chemistry and processing ; Chemical Synthesis and Characterization ; High-pressure geophysics and materials
Authors: Joonyoung F. Joung | Mun Hong Fong | Nicholas Casetti | Jordan P. Liles | Ne S. Dassanayake | Connor W. Coley
Source: Nature (article, 2025-08-20)
Field: Materials Science — Materials Chemistry

Electron flow matching for generative reaction mechanism prediction Generative grammar ; Mechanism (biology) ; Matching (statistics) ; Flow (mathematics) ; Computer science ; Chemistry ; Biological system ; Artificial intelligence ; Mathematics ; Mechanics ; Physics ; Biology ; Statistics ; Philosophy ; Epistemology Machine Learning in Materials Science ; Electrocatalysts for Energy Conversion ; Advanced Chemical Physics Studies
Authors: Zhu Liu | Amrita Kumar Sana | Muhammad Tahir ul Qamar | Ali Bahadur | Guocong Liu | M. Aslam | Ammar Zidan | İsmail Seçkin Çardaklı | Shahid Iqbal | Sajid Mahmood | Muhammad Saad | Khalid M. Alotaibi
Source: Scientific Reports (article, 2025-02-05)
Field: Chemistry — Organic Chemistry

Response surface methodology for the design of malachite green dye removal by γ-Fe2O3 dispersed on reduced graphene oxide sheets A nanocomposite composed of rGO and γ-Fe<sub>2</sub>O<sub>3</sub> was prepared using ultrasonication for the adsorption of malachite green (MG) dye. The preferential plane diffractions at 2θ values of 35.54° and 26.45° about γ-Fe<sub>2</sub>O<sub>3</sub> (311) and rGO (002) with 19.85 and 20.92 nm crystallite sizes, respectively confirmed the successful formation of nanocomposite nature of the adsorbent. Moreover, XPS and FTIR results also confirmed the composite formation due to the existence of peaks relevant to the composite's components. The adsorbent's surface charge (pH<sub>PZC</sub> = ~ 7.1) was also estimated using the salt addition technique. To minimize experiments and optimize adsorption parameters for the removal of MG by the nanocomposite at 25 °C, central composite design (CCD) using response surface methodology (RSM) was used. The optimal adsorption parameters obtained from the within-range numerical optimization based on 0.923 Derringer's desirability function were 200 mg/100 mL dose, 80 ppm dye solution, 7.99 pH and 112.68 min. contact time for ~ 90% MG dye removal and 40.64 mg/g adsorption capacity (q<sub>m</sub>) by rGO/γ-Fe<sub>2</sub>O<sub>3</sub>. However, ~ 98% MG dye removal with 64.26 mg/g (q<sub>m</sub>) was achieved upon extended-range estimation of adsorption parameters. The adsorption data exhibited the best co-relationship with Freundlich isotherm and pseudo-2<sup>nd</sup> order kinetic model. According to a thermodynamic analysis, the MG adsorption process on the rGO/γ-Fe<sub>2</sub>O<sub>3</sub> surface is exothermic, spontaneous, and less random. Moreover, the thermal stability, desorption, regeneration and reusability of rGO/γ-Fe<sub>2</sub>O<sub>3</sub> nanocomposite were also explored. Finally, this study shows that RSM can be an excellent technique to optimize the dye adsorption process at industrial scale. Malachite green ; Graphene ; Oxide ; Response surface methodology ; Materials science ; Chemical engineering ; Nanotechnology ; Chemistry ; Chromatography ; Metallurgy ; Adsorption ; Engineering ; Organic chemistry Nanomaterials for catalytic reactions ; Adsorption and biosorption for pollutant removal ; Graphene and Nanomaterials Applications
Authors: Di Wang | Siyu Zhou | Nan Li | Dehui Lin
Source: International Journal of Molecular Sciences (review, 2025-04-21)
Field: Materials Science — Biomaterials

Curcumin: A Magical Small Molecule with a Large Role in Active-Intelligent Degradable Food Packaging Curcumin exhibits antioxidant, antibacterial, antitumor, and anti-inflammatory biological properties. Its dual functionality as both a food additive and a pH-sensitive colorant has led to extensive applications in meat products and other food systems, thereby garnering significant research interest. In recent years, curcumin-loaded active-intelligent food packaging films have emerged as a promising innovation due to their multifunctional capabilities: not only do they prevent microbial contamination and extend food shelf life, but they also enable real-time freshness monitoring through visual colorimetric responses. This paper first delineates the molecular structure and fundamental biological mechanisms of curcumin. Subsequently, it systematically reviews the strategies for curcumin incorporation (including encapsulation techniques and composite formulations) and advanced fabrication methodologies for developing active-intelligent biodegradable films. Finally, the current applications of curcumin in polymer-based smart packaging systems are critically analyzed, with prospective research directions proposed to address existing technological limitations. Curcumin ; Active packaging ; Food packaging ; Nanotechnology ; Biochemical engineering ; Shelf life ; Food safety ; Food products ; Materials science ; Computer science ; Chemistry ; Food science ; Engineering ; Biochemistry Nanocomposite Films for Food Packaging ; Polydiacetylene-based materials and applications ; Polymer composites and self-healing
Authors: Mohammad Bozorgi | Mostafa Mahinroosta | Ali Allahverdi
Source: Scientific Reports (article, 2025-01-13)
Field: Materials Science — Materials Chemistry

Purification of arsenic-contaminated drinking water by Fe-Al-CO3 layered double hydroxide derived from secondary aluminum dross: adsorption and stabilization studies This study aims to utilize secondary aluminum dross waste to synthesize Fe-Al layered double hydroxide (Fe-Al LDH) for efficient adsorption of arsenic from drinking water. The synthesis process was based on a multi-step hydrometallurgical approach, in which the aluminum content in the waste was first converted to sodium aluminate. This was followed by the transformation into Fe-Al LDH through a series of processes, including gelation, sol formation, simultaneous precipitation, and aging. A suitable crystal structure of the LDH adsorbent was successfully synthesized at a Fe: Al molar ratio of 3, a pH of 7, and an aging time of 12 h. The characterization tests revealed that the synthesized Fe-Al-LDH had an interlayer space of 7.5 Å, a specific surface area of ​​145 m<sup>2</sup>/g, and a pore volume of 0.57 cm<sup>3</sup>/g. The resulting Fe-Al-LDH was then used to adsorb arsenic from aqueous solutions. The results showed that the amount of arsenic adsorbed by the LDH was 0.144 mg/g at room temperature, the adsorbent dose of 0.5 g/L, pH = 7 and the initial arsenic concentration of 80 µg/L. The Fe-Al LDH reduced the amount of arsenic in the water below the standard value after a period of 40 min. In addition, the results showed that the Fe-Al LDH can stabilize arsenic species in its structure and thus prevent their re-release into the environment. Arsenic ; Hydroxide ; Adsorption ; Dross ; Chemistry ; Aqueous solution ; Aluminium hydroxide ; Precipitation ; Layered double hydroxides ; Nuclear chemistry ; Aluminium ; Inorganic chemistry ; Organic chemistry Layered Double Hydroxides Synthesis and Applications ; Magnesium Oxide Properties and Applications ; Phosphorus and nutrient management
Authors: Ying‐Ying Huang | Zhijun Hu | S. J. Zhu | Bo Fang
Source: npj Flexible Electronics (article, 2025-05-10)
Field: Materials Science — Polymers and Plastics

Fibre-based organic electrochemical transistors: principle, evaluation, and application Organic electrochemical transistors (OECTs) are emerging organic semiconducting devices intensively used in biological detection, environmental monitoring, biomimetic electronics, and computing circuits, due to the high transconductance, low working voltage, and exceptional biocompatibility. Most reported OECTs are based on planar structures built by two dimensional (2D) semiconducting materials, which have found great challenges of rigid architecture, complicated fabrication, and small-scale production. To improve overall performance and extend the use of OECTs into wearables, integralization, miniaturization, and intellectualization, researchers have made intensive efforts to use 1D conducting polymer fibres as active channel for building new breed of fibre-based OECTs, namely F-OECTs. Here we present the research progress of F-OECTs along three lines: working principles, evaluation methods, and applications. Covering from P-type polymer to N-type polymer, various kinds of conducting polymers have been processed into channel materials of F-OECTs through mainstream wet spinning methods. The prepared F-OECTs have been widely used in in vivo recording, in vitro detection, neuromorphic sensing, and logical circuits. To conclude this review, we summarized current challenges in terms of performance optimization and material innovation, further suggesting possible solutions. This review could provide guidance for understanding the working principles of F-OECTs, designing high-performance F-OECTs, and fabricating advanced electronics. Transistor ; Electrochemistry ; Materials science ; Computer science ; Electrical engineering ; Engineering ; Chemistry ; Voltage ; Electrode Conducting polymers and applications ; Organic Electronics and Photovoltaics ; Perovskite Materials and Applications
Authors: Israt Jahan | Jesus Dustin Arellano | Zhisheng Shi
Source: Journal of Materials Chemistry C (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Carrier transport mechanisms in polycrystalline semiconductors: from grain boundary physics to device performance A unified view of grain-boundary physics, transport mechanisms, and engineering strategies that dictate carrier transport and performance in polycrystalline semiconductors. Crystallite ; Grain boundary ; Boundary (topology) ; Context (archaeology) ; Transport theory ; Grain size Chemical and Physical Properties of Materials ; Semiconductor Quantum Structures and Devices ; Advanced Materials and Semiconductor Technologies
Authors: Jingui Zong | Yazhan Liang | Fan Liu | Mingzhe Zhang | Jinkui Feng | Baojuan Xi | Shenglin Xiong
Source: Advanced Materials (article, 2025-06-10)
Field: Materials Science — Materials Chemistry

Effect of Combination Model of MoTe <sub>2</sub> and MXene Layers on Sodium Ion Storage The integration of different crystal planes between two-dimensional (2D) materials results in various combinations, which always exert different effects on the electrochemical properties of materials. The metallic 1T' phase of molybdenum telluride is a promising anode for sodium-ion batteries (SIBs), but its rearrangement and restacking during charge/discharge process causes a decline in cycle. Herein, MX@MoTe<sub>2</sub>-P with MoTe<sub>2</sub> (002) planes parallel to MXene layers and MX@MoTe<sub>2</sub>-V with MoTe<sub>2</sub> (002) planes perpendicular to MXene layers are controllably constructed. Compared with MX@MoTe<sub>2</sub>-V, the new interface formed between MoTe<sub>2</sub> and MXene in MX@MoTe<sub>2</sub>-P has a stronger van der Waals interaction and larger contact area, helpful to store more sodium ions and contributing to its excellent structural stability and battery capacity. Although MX@MoTe<sub>2</sub>-V has a higher sodium adsorption energy than MX@MoTe<sub>2</sub>-P, the small interface area lowers the storage capacity and it further aggravates the collapse of the structure. When used as the anode for SIBs, MX@MoTe<sub>2</sub>-P offers excellent cycle stability and specific capacity. In particular, sodium-ion full cell consisting of MX@MoTe<sub>2</sub>-P anode and Na<sub>3</sub>V<sub>2</sub>(PO<sub>4</sub>)<sub>3</sub> cathode shows the excellent performance (147.2 mAh g<sup>-1</sup>@1000 cycles at 5 A g<sup>-1</sup>) surpassing all the reported MoTe<sub>2</sub>-based materials. This work provides a guide for the manufacture of new electrode materials. Materials science ; Sodium ; Ion ; Chemical engineering ; Nanotechnology ; Organic chemistry ; Metallurgy ; Chemistry MXene and MAX Phase Materials ; Advancements in Battery Materials ; Advanced Memory and Neural Computing
Authors: Basma T. Abd-Elhalim | Ghada G. El‐Bana | Ahmed F. El‐Sayed | Ghada E. Abdel‐Ghani
Source: BMC Biotechnology (article, 2025-02-06)
Field: Chemistry — Organic Chemistry

Antifungal activity and biocompatibility assessment with molecular docking and dynamic simulations of new pyrazole derivatives The study found that pyrazole 3b was the most effective antifungal agent. The compounds' strong binding energies with fungi proteins suggest potential drug development. Pyrazole ; Penicillium chrysogenum ; Aspergillus niger ; Biocompatibility ; Biology ; Pharmacology ; Fungicide ; Azole ; Aspergillus flavus ; Docking (animal) ; Microbiology ; Antifungal ; Biochemistry ; Stereochemistry ; Chemistry ; Medicine ; Veterinary medicine ; Organic chemistry ; Botany Synthesis and biological activity ; Beetle Biology and Toxicology Studies ; Fungal Plant Pathogen Control
Authors: Rachel Alveera Menezes | C. N. Bhuvaneshwari | H. Venkatachalam | K. Subrahmanya Bhat
Source: Discover Applied Sciences (article, 2025-07-22)
Field: Chemistry — Organic Chemistry

Focused review on applications of chalcone based compounds in material science Abstract Chalcones are a class of compounds which are naturally occurring and can be synthetically accessed as well. Due to their versatile properties and nature, they are not limited to pharmaceutical applications but then they extend their potential in other various fields of chemistry including material science. As the presence of this core has been very much prominent in different areas of material chemistry, herein, this review highlights the application of chalcones and their derivatives in the field of non-linear optics, polymer, and corrosion inhibiton. The presence of α–β unsaturated carbonyl group enables chalcone moiety to function efficiently as corrosion inhibitors. In addition, the carbonyl group being in conjugation with the donor and acceptor groups have made the chalcone moiety to exhibit significant Non-Linear optical properties (NLO) as well. Chalcones based polymers have applications in material science due to their properties such as optical, mechanical and thermal characteristics, making them an important class of compounds. Hence this review provides the literature on these three applications thus affording ideas to design the new molecules containing chalcones as the main core. Chalcone ; Computer science ; Biochemical engineering ; Nanotechnology ; Chemistry ; Materials science ; Engineering ; Organic chemistry Synthesis and biological activity ; Synthesis of Tetrazole Derivatives ; Synthesis and Characterization of Heterocyclic Compounds