jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Sterley Labady | Youssef Mesri | Daniel Pino Muñoz | Baptiste Flipon | Marc Bernacki‫
Source: SPIRE - Sciences Po Institutional REpository (preprint, 2025-12-19)
Field: Materials Science — Materials Chemistry

InfinityEBSD : Metrics-Guided Infinite-Size EBSD Map Generation With Diffusion Models Materials performance is deeply linked to their microstructures, which govern key properties such as strength, durability, and fatigue resistance. EBSD is a major technique for characterizing these microstructures, but acquiring large and statistically representative EBSD maps remains slow, costly, and often limited to small regions. In this work, we introduce InfinityEBSD, a diffusion-based method for generating monophase realistic EBSD maps of arbitrary size, conditioned on physically meaningful microstructural metrics. This approach supports two primary use cases: extending small experimental EBSD maps to arbitrary sizes, and generating entirely new maps directly from statistical descriptors, without any input map. Conditioning is achieved through eight microstructural descriptors, including grain size, grain perimeter, grain inertia ratio, coordination number and disorientation angle distribution, allowing the model to generate maps that are both visually realistic and physically interpretable. A patch-wise geometric extension strategy ensures spatial continuity across grains, enabling the model to produce large-scale EBSD maps while maintaining coherent grain boundaries and orientation transitions. The generated maps can also be exported as valid Channel Text Files (CTF) for immediate post-processing and analysis in software such as MTEX or simulation environments like DIGIMU. We quantitatively validate our results by comparing distributions of the guiding metrics before and after generation, showing that the model respects the statistical targets while introducing morphological diversity. InfinityEBSD demonstrates that diffusion models, guided by physical metrics, can bridge the gap between synthetic and realistic materials representation, paving the way for future developments such as 3D realistic microstructure generation from 2D data. Electron backscatter diffraction ; Orientation (vector space) ; Grain boundary ; Diffusion ; Key (lock) ; Software ; Channel (broadcasting) Machine Learning in Materials Science ; Block Copolymer Self-Assembly ; Model Reduction and Neural Networks
Authors: Yubo Liu | Baozhong Ma | Jiahui Cheng | Xiang Li | Zhihe Cao | Chengyan Wang | Yongqiang Chen
Source: Inorganic Chemistry (article, 2025-06-26)
Field: Materials Science — Materials Chemistry

Insight into the Kinetic Analysis of Decomposition Reactions for Lepidolite Sulfation Products in the Presence of Coal The kinetics of decomposition reactions for lepidolite sulfation products in the presence of coal was investigated comprehensively. Thermal gravimetric analysis was conducted at heating rates of 5, 10, and 15 K/min. Two main weight loss intervals were observed, with the second interval significantly shifting forward upon coal addition, indicating the reduction in the decomposition temperature. Various isoconversion methods were employed to estimate the apparent activation energy. The activation energy was found to be significantly reduced in the presence of coal, with an average of 43.88 kJ/mol. The kinetic mechanism model was determined in two parts. For the reaction conversion α = 0.2-0.5, No. 25 power law model was identified, and No. 2 two-dimensional (2D) diffusion model was determined for α = 0.5-0.8. The first part was controlled by interfacial chemical reactions, and the second part by gas diffusion, further verifying that CO was the dominant reductant. The reconstructed mechanism model was presented, providing a more accurate description of the decomposition process. Besides, the micromorphology of leaching slag was analyzed, and the direction of fluorine throughout the process was calculated. This research provided valuable insights into the decomposition kinetics of lepidolite sulfation products with coal and offered a theoretical basis for optimizing the relevant process. Chemistry ; Sulfation ; Kinetic energy ; Decomposition ; Coal ; Computational chemistry ; Inorganic chemistry ; Organic chemistry ; Biochemistry Thermal and Kinetic Analysis ; Extraction and Separation Processes ; Inorganic and Organometallic Chemistry
Authors: Zhonghui Li | Xian Zhang
Source: SSRN Electronic Journal (preprint, 2025-01-01)
Field: Materials Science — Materials Chemistry

Strain-Modulated Thermal Transport in Monolayer to Trilayer Graphene: A Comparative Opto-Thermal Raman Study of Supported and Suspended Configurations Graphene ; Raman spectroscopy ; Monolayer ; Materials science ; Thermal ; Strain (injury) ; Nanotechnology ; Optoelectronics ; Composite material ; Optics ; Physics ; Thermodynamics Graphene research and applications ; Thermal properties of materials ; 2D Materials and Applications
Authors: Chenjun Yu | Yu Hasegawa | X.D. Li | Rafael Magalhães de Melo Freire | Shohei Uranaka | Mitsuo Kimura | Tomoya Kawabata
Source: Materials & Design (article, 2025-11-28)
Field: Materials Science — Metals and Alloys

Strain dependence of retained austenite to martensite transformation in 13%Ni steel and numerical study of its effect on hydrogen diffusion With the growing demand for large-capacity liquified hydrogen storage, 13 % Ni steel has emerged as a cost-effective material candidate due to its excellent cryogenic toughness. In this study, the martensitic transformation behavior of retained austenite under tensile and compressive deformation at 296 K, 77 K, and 20 K was quantified using in-situ neutron diffraction measurements. The results show that martensitic transformation is more pronounced under tensile and at lower temperatures, with nearly half of the retained austenite transforming at 20 K and 77 K at a plastic strain of ∼ 0.03. A quantitative relationship was established based on the strain dependence of retained austenite for subsequent modeling. Based on these results, a hydrogen diffusion model considering lattice, dislocation, retained austenite, and fresh martensite traps was established. Finite element simulations were conducted to investigate hydrogen distribution in crack tips under various initial retained austenite contents. The results indicate that the initial retained austenite content strongly influences hydrogen trapping and lattice hydrogen concentration near crack tips. Higher retained austenite content mitigates hydrogen diffusion, whereas lower content enhances hydrogen accumulation in regions of high hydrostatic stress, highlighting the critical role of retained austenite in suppressing hydrogen embrittlement in 13 % Ni steel. Austenite ; Hydrogen ; Martensite ; Hydrogen embrittlement ; Diffusionless transformation ; Ultimate tensile strength ; Neutron diffraction ; Diffusion Hydrogen embrittlement and corrosion behaviors in metals ; Hydrogen Storage and Materials ; Microstructure and Mechanical Properties of Steels
Authors: Lahcen El Hamdaoui | Asmaa M. Abdel Rahim | Nidhoim Assoumani | Maryam El Marouani | Abouri Mariyem | Amine Es‐Said | Adnane El Hamidi
Source: ChemistrySelect (article, 2025-02-01)
Field: Materials Science — Biomaterials

Exploring Diethylaminoethyl Cellulose: Synthesis, Stability, and Degradation Dynamics Abstract This research explores the synthesis and characterization of diethylaminoethyl cellulose (DEAE‐cellulose), along with a comprehensive analysis of its pyrolysis properties and degradation kinetics. The DEAE‐cellulose was characterized by infrared spectroscopy, X‐ray diffractometry, scanning electron, and EDX microscopy. The thermal behavior of DEAE‐cellulose has been investigated using TGA at four heating rates: 5, 10, 15, and 20 °/min. The kinetic parameters were obtained using four isoconversional model‐free methods proposed by Kissinger, FWO, KAS, and Starink. Using the Kissinger technique, the activation energy and pre‐exponential factor were determined to be 106.94 kJ/mol and 2.2 × 109 min −1 , respectively. In contrast, the average activation energy for free model approaches is 87.48, 82.66, and 82.97 kJ/mol when utilizing the FWO, KAS, and Starink methods, respectively. Then, the most probable reaction functions have also been determined by the CoatsRedfern method, leading to greatly improved calculation performance over the entire conversion range. The 1D diffusion model (D1) at 5 °/min could be considered the best‐fitted model reaction to describe the pyrolysis of DEAE‐cellulose. Various types of reaction mechanism models have been used to determine the thermodynamic parameters at β = 5 °/min, all models have shown positive △H except P1/4 (power law, n = 1/4). Degradation (telecommunications) ; Cellulose ; Stability (learning theory) ; Dynamics (music) ; Chemistry ; Chemical engineering ; Computer science ; Organic chemistry ; Physics ; Engineering Advanced Cellulose Research Studies ; Lignin and Wood Chemistry ; biodegradable polymer synthesis and properties
Authors: Serhii Kobylinskyi | L.V. Kobrina | S.V. Riabov
Source: ACS Applied Materials & Interfaces (article, 2025-10-13)
Field: Materials Science — Materials Chemistry

Novel Hybrid Polymer Materials with Magnetic Properties for Effective Purification of Aqueous Environments A series of pectin/polyethylenimine (Pectin-PEI) composites was developed in combination with other components such as Fe<sub>3</sub>O<sub>4</sub>, activated carbon, complexing metal ions, and HCl to optimize the removal of methyl orange (MO) from aqueous solutions. The PEI content in the samples ranged from 35 to 53 wt %. The morphology of the obtained samples was analyzed by using SEM images, and their composition was determined through elemental analysis, EDX spectra, and acid-base titration. The adsorption capacity for methyl orange was studied, which for the initial (nonprotonated) samples was 814-1460 mg/g. A significant increase in affinity for MO was observed for protonated samples (1516-2470 mg/g), as well as for composites loaded with metal ions like Cu<sup>2+</sup>, Zn<sup>2+</sup>, and Fe<sup>3+</sup> (1246-3015 mg/g). According to the diffuse reflectance spectra of samples with adsorbed MO, the formation of H- and J-aggregates of MO was confirmed. The most effective sorbent was the sample containing PEI with a molecular weight of 0.61 × 10<sup>6</sup> Da at a pectin-to-PEI weight ratio of 1:2. Based on this, magnetic composites with Fe<sub>3</sub>O<sub>4</sub> and activated carbon were produced. The materials were prepared both by solid-phase dispersion of mixtures of Pectin-PEI, activated carbon (AC), and Fe<sub>3</sub>O<sub>4</sub> and by direct formation of a cross-linked Pectin-PEI product in a mixture of AC and Fe<sub>3</sub>O<sub>4</sub>. The highest efficiency was demonstrated by samples with Pectin-PEI:AC:Fe<sub>3</sub>O<sub>4</sub> ratios of 36:54:10 and 45:45:10. To examine the adsorption characteristics, the composite samples were prepared as hydrochloride and metal complexes with Cu<sup>2+</sup>, Zn<sup>2+</sup>, Cd<sup>2+</sup>, Hg<sup>2+</sup>, Pb<sup>2+</sup>, and Fe<sup>2+</sup>. The kinetics of methyl orange adsorption from aqueous solutions were analyzed using various models, including pseudo-first-order, pseudo-second-order, intraparticle (Weber-Morris), and film-diffusion models. Adsorption ; Aqueous solution ; Methyl orange ; Activated carbon ; Metal ions in aqueous solution ; Sorbent ; Metal ; Composite number Polyoxometalates: Synthesis and Applications ; Adsorption and biosorption for pollutant removal ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Yifan Zhang | Kaijie Xuan | Zhaoyang Zhu | LONGCHUN ZHONG | Rashid M. Othman | George P. Lithoxoos | Ali Nabeeh Shakhs | Faiz Almansour | Xi Zeng | Xin Sun | Wei-Ping Pan
Source: SSRN Electronic Journal (preprint, 2025-01-01)
Field: Chemistry — Inorganic Chemistry

Quantifying the Co-Evolution of Micro- and Meso-Structure Defects and Their Effects on Co2 Capture Capacity of Koh-Activated Zeolite-Templated Carbon in Dry and Humid Conditions Zeolite ; Activated carbon ; Materials science ; Chemical engineering ; Carbon fibers ; Chemistry ; Composite material ; Adsorption ; Engineering ; Catalysis ; Physical chemistry ; Organic chemistry Zeolite Catalysis and Synthesis ; Carbon Dioxide Capture Technologies ; Catalytic Processes in Materials Science
Authors: Qing Yue | Yuanfangzhou Wang | Zhiwei Li | Qiancheng Liu | Licun Sun
Source: Applied Optics (article, 2025-09-02)
Field: Materials Science — Materials Chemistry

Simultaneous measurement of solubility and diffusion coefficient in partially miscible liquid systems using the liquid-core cylindrical lenses Dissolution and diffusion in partially miscible liquid systems are prevalent physical phenomena. Parameters governing these processes, such as solubility (<i>S</i>) and diffusion coefficient (<i>D</i>), must be accurately measured for applications in biopharmaceuticals, chemical production, and food manufacturing. However, current common measurement methods are often time-consuming, require complex equipment, or lack accuracy, and they cannot measure both parameters simultaneously. In this study, we proposed a real-time optical image feature extraction method that utilizes the refractive-index spatiotemporal resolution capability of a compound liquid-core cylindrical lens to enable simultaneous assessment of <i>S</i> and <i>D</i> in partially miscible liquid systems. The <i>D</i> values of a glyceryl triacetate-water partially miscible system at five different temperature settings were measured using the equal-refractive-index thin-layer method based on the one-dimensional semi-infinite diffusion model, while <i>S</i> values were determined from the width of the image. The measured data at 298 K agreed with results obtained by other methods, confirming the reliability of the experiment and method. This method features a simple experimental setup and convenient operation, demonstrating broad application prospects. Materials science ; Optics ; Diffusion ; Core (optical fiber) ; Solubility ; Refractive index ; Thermodynamics ; Chemistry ; Composite material ; Physics Crystallization and Solubility Studies ; Thermodynamic properties of mixtures ; Field-Flow Fractionation Techniques
Authors: Yifan Zhang | Kaijie Xuan | Zhaoyang Zhu | LONGCHUN ZHONG | Rashid M. Othman | George P. Lithoxoos | Ali Nabeeh Shakhs | Faiz Almansour | Xi Zeng | Xin Sun | Wei-Ping Pan
Source: SSRN Electronic Journal (preprint, 2025-01-01)
Field: Chemistry — Inorganic Chemistry

Quantifying the Co-Evolution of Micro- and Meso-Structure Defects and Their Influence on Co2 Capture Capacity of Koh-Activated Zeolite-Templated Carbon in Dry and Humid Conditions Zeolite ; Materials science ; Activated carbon ; Chemical engineering ; Carbon fibers ; Adsorption ; Chemistry ; Composite material ; Catalysis ; Physical chemistry ; Organic chemistry ; Engineering Zeolite Catalysis and Synthesis ; Catalytic Processes in Materials Science ; Mesoporous Materials and Catalysis
Authors: Alberto Girelli | Giulia Giantesio | Alessandro Musesti | Raimondo Penta
Source: Research Square (preprint, 2025-05-15)
Field: Chemistry — Physical and Theoretical Chemistry

Dynamical Anomalous Transport of Molecules Subject to Inhomogeneous Body Forces Subject (documents) ; Classical mechanics ; Physics ; Body force ; Statistical physics ; Computer science thermodynamics and calorimetric analyses
Authors: Mingzhi Peng | Yao Xu | Yongbo Hu | Tiantian Liu | Ruiting Jiao | Y. Wu
Source:  (article, 2025-09-24)
Field: Materials Science — Materials Chemistry

Physics-Guided Ultrasonic Defect Detection for GIS Spacer Insulators Ultrasonic defect detection for Gas-Insulated Switchgear (GIS) spacer insulators has become critical in power infrastructure maintenance due to its potential for non-invasive assessment of critical insulation components. However, existing approaches face fundamental challenges—including ultrasonic scattering in composite materials, scarcity of labeled defect samples, and physical-prior mismatch in computer vision models—that limit practical deployment. We tackle these challenges through an integrated physics-guided framework. Specifically, we propose an adaptive acoustic focusing system using Full Matrix Capture (FMC) with multichannel fusion and sound velocity gradient compensation to overcome wavefront distortion. We develop a physics-constrained diffusion model that synthesizes physically realistic crack/pore samples using Kirchhoff and Rayleigh scattering principles. We also introduce a physics-decoupled detection network (PDDNet) with impedance-aware feature separation and multi-angle deformation adaptation to eliminate visual prior bias. Extensive experiments demonstrate our approach significantly outperforms state-of-the-art methods: synthetic defects achieve superior quality (<tex xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">$\text{FID}=23.4$</tex>, <tex xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">$\text{SSIM}=0.875$</tex>), while PDDNet attains 78.9% mAP—a 6.3% improvement over conventional detectors. Ultrasonic sensor ; Switchgear ; Wavefront ; Compensation (psychology) ; Limit (mathematics) ; Deformation (meteorology) ; Rayleigh scattering ; Scattering High voltage insulation and dielectric phenomena ; Ultrasonics and Acoustic Wave Propagation ; Electrical Fault Detection and Protection
Authors: Cécile Aprili | Gwennou Coupier | Élise Lorenceau | Benjamin Dollet
Source: ArXiv.org (preprint, 2025-03-14)
Field: Materials Science — Materials Chemistry

Tunable effective diffusion of CO2 in aqueous foam Aqueous foams are solid materials composed of gases and liquids, exhibiting a large gas/liquid surface area and enabling dynamic exchanges between their fluid components. The structure of binary-gas foams, whose bubbles consist of a mixture of two gases having different affinities with the liquid, thus offers real potential for the dynamic separation of these gases at low cost. In single-gas foams, the foam structure evolves under the effect of gas flow induced by Laplace pressure differences, arising from heterogeneities in bubble size. This leads to the well-documented Ostwald ripening. In addition to these capillary effects, the structure of binary-gas foams can evolve under the effect of gas flow induced by partial (or osmotic) pressure differences, arising from heterogeneities in bubble composition. We experimentally investigate the shrinking of CO$_2$-laden 2D foams exposed to air, observing a crust of tiny bubbles at the front. We derive a non-linear diffusion model for the gas in the foam and propose a description of the whole foam as an effective, homogeneous medium, the key parameter being the gas permeability ratio across the foam's soap films ($\neq 1$ for CO$_2/$air). The effective diffusivity of the gas in the foam emerges from the coupling between foam structure and gas transport across soap films. We extrapolate it for various permeability ratios and show that it can vary continuously between the diffusivity of the gas in the liquid and that of the gas in the atmosphere, enabling tunable gas retention and release by controlling the composition of the atmosphere. Thermal diffusivity ; Gaseous diffusion ; Bubble ; Laplace pressure ; Capillary action ; Permeability (electromagnetism) ; Diffusion ; Aqueous solution ; Capillary pressure ; Partial pressure Pickering emulsions and particle stabilization ; Enhanced Oil Recovery Techniques ; Polymer Foaming and Composites
Authors: Rohit Gupta (2642632) | Ashish Kalkal (9120326) | Priya Mandal (11751316) | Diptiranjan Paital (7254788) | David Brealey (4590127) | Manish K. Tiwari (1793509)
Source: Figshare (article, 2025-07-24)
Field: Materials Science — Materials Chemistry

Label-FreeElectrochemical Interleukin‑6 SensorExploiting rGO-Ti<sub>3</sub>C<sub>2</sub>T<sub><i>x</i></sub> MXene Nanocomposites This work introduces a novel, rapid, label-free, affinity-enabled electrochemical sensor for the detection of interleukin-6 (IL-6), a critical proinflammatory cytokine associated with severe conditions like sepsis and COVID-19. Unlike conventional approaches, this platform leverages an innovative biofunctional nanocomposite of Ti<sub>3</sub>C<sub>2</sub>T<sub><i>x</i></sub> MXene, tetraethylene pentaamine-functionalized reduced graphene oxide (TEPA-rGO), and Nafion, functionalized with anti-IL-6 antibodies, integrated into a carbon-based screen-printed three-electrode chip. The system achieves unprecedented sensitivity in IL-6 quantification, with a single-digit pg/mL detection limit and a broad range of 3–1000 pg/mL using ∼5 μL of serum. The sensor design is uniquely enhanced through the introduction of a genetic algorithm-based thin-layer diffusion model, which optimizes critical, previously unknown electrochemical transport parameters, including diffusion coefficient, rate constant, charge transfer coefficient, and electrochemically active surface area. This approach represents a significant advancement in biosensor modeling and performance tuning. The sensor demonstrates exceptional selectivity (signal-to-noise ratio ∼ 6.9) against relevant interferents (e.g., sepsis-related antigens, small molecules, electroactive compounds), retains operational stability for a month, and offers a sample-to-answer time of ∼15 min (i.e., up to 12 times faster than traditional ELISA), while maintaining comparable sensitivity. Detailed morphological, topographical, and chemical analyses validate the structural and functional integrity of the TEPA-rGO/MXene/Nafion nanocomposite. By combining cutting-edge nanomaterials with advanced computational modeling, this IL-6 sensor sets a new benchmark for rapid, precise cytokine detection, offering transformative potential for early disease diagnosis and prognosis. Graphene ; Electrochemical gas sensor ; Nanocomposite ; Electrochemistry ; Nanomaterials ; Oxide ; Biosensor ; Sensitivity (control systems) MXene and MAX Phase Materials ; Advanced biosensing and bioanalysis techniques ; Electrochemical sensors and biosensors