jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Wenhui Song | Xianchen Dong | Yanru Yin Yanru Yin | Shoufu Yu | Yueyuan Gu | Lei Bi
Source: Journal of Advanced Ceramics (article, 2026-02-08)
Field: Materials Science — Materials Chemistry

Reviving the activity of Si-contaminated cathodes via chloride anion doping for proton-conducting solid oxide fuel cells Silicon contaminants, often introduced from raw materials or sealants, severely impair the performance of perovskite cathodes in proton‑conducting solid oxide fuel cells (H‑SOFCs). To counteract this poisoning effect, this study proposes a chlorine anion doping strategy to mitigate the detrimental impact of Si contamination, using La<sub>0.5</sub>Sr<sub>0.5</sub>FeO<sub>3</sub> (LSF) as a case study. While Si doping increases the oxygen vacancy formation energy and slows oxygen/proton transport in LSF, the co‑incorporation of Cl<sup>-</sup> effectively reverses these adverse changes. Cl doping expands the lattice, promotes charge redistribution, and significantly reduces the energy barrier for vacancy formation. These structural modifications enhance both bulk diffusion and surface exchange kinetics for oxygen and proton species, as confirmed by electrical conductivity relaxation measurements. More importantly, the Cl‑Si co‑doping strategy not only offsets the negative effects of Si contamination but also improves material properties beyond those of contamination‑free LSF. As a result, the Cl‑doped cathode achieves a peak power density of 1537 mW cm<sup>-2</sup> at 700 °C, outperforming even the fuel cell with a pristine LSF cathode. Furthermore, the cell exhibits excellent operational stability. This work demonstrates that purposeful anion doping can effectively alleviate cation‑impurity poisoning and offers a viable route toward developing cost‑effective and durable cathodes for H‑SOFCs.&nbsp; Cathode ; Doping ; Oxide ; Perovskite (structure) ; Solid oxide fuel cell ; Conductivity ; Chlorine ; Diffusion ; Oxygen transport Advancements in Solid Oxide Fuel Cells ; Magnetic and transport properties of perovskites and related materials ; Fuel Cells and Related Materials
Authors: Joohoon Kim | Junsuk Rho
Source: Light Science & Applications (article, 2026-03-03)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Metasurfaces enable sculpting light in three dimensions A recent study demonstrates a metasurface platform for 3D vectorial holography that enables independent control of light intensity and polarization along the propagation axis. By utilizing longitudinally engineered meta-atoms, this approach achieves multi-dimensional optical encryption platform. Holography ; Polarization (electrochemistry) ; Computer-generated holography ; Light intensity ; Holographic display ; Physical optics ; Optical engineering ; Optical communication Metamaterials and Metasurfaces Applications ; Plasmonic and Surface Plasmon Research ; Orbital Angular Momentum in Optics
Authors: Yuechuan Lin | Josep Busom Descarrega | Ilaria Gaiani | Sidhanth Tyagi | Hans Jörg Limbach | Mark E. Ambühl | Adam S. Burbidge
Source: Soft Matter (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

A new method to measure pore radius distribution of powders The pore radius distribution plays a significant role in characterizing the porous structure of powder particles, yet quantifying radii spanning 100 nm-10 µm-including both open and closed pores-remains challenging. Here, we propose a new method to measure the pore radius distribution. The method comprises two parts. First, the cross-section radius distribution is measured by an automated routine combining scanning-electron-microscopy (SEM) and deep-learning models. Second, a novel algorithm was developed to convert the cross-section radius distribution into a pore radius distribution. This requires a numerical solution to Wicksell's corpuscle problem, where the new algorithm outperforms the commonly used Saltikov-GCO method. We apply the proposed method to powder samples and compare the result with data from synchrotron X-ray tomography. Our approach provides more information on the distribution and agrees with the result of synchrotron X-ray tomography at a larger scale. As a secondary outcome, the algorithm can also be applied to geology and metallurgy when 3D grain size distribution is calculated from 2D grain size distributions. RADIUS ; Measure (data warehouse) ; Synchrotron ; Porosity ; Distribution (mathematics) ; Particle-size distribution ; Grain size ; Tomography X-ray Diffraction in Crystallography ; Enhanced Oil Recovery Techniques ; Phase Equilibria and Thermodynamics
Authors: Hemn A.H. Barzani | Rebaz Anwar Omer | Khalamala Ibrahim Salih Barzani | Zanco Hassan Jawhar | Seerwan Hamadameen Sulaiman | Hoshyar Saadi Ali
Source: Biomedical Chromatography (article, 2026-01-12)
Field: Chemistry — Analytical Chemistry

Analytical Techniques for the Quantification of Pravastatin and Its Metabolites in Various Matrices: A Comprehensive Review Pravastatin (PRV), a highly hydrophilic statin used to treat hypercholesterolemia and prevent cardiovascular disease, presents certain analytical challenges due to its low bioavailability, tendency to lactonize, and potentially complex metabolism. This review aims to consolidate and critically evaluate the analytical procedures developed for the determination of PRV and its metabolites in pharmaceutical and biological matrices. This review aims to comprehensively summarize four decades of analytical methodologies developed for PRV and its metabolites, comparing chromatographic, spectroscopic, electrochemical, and capillary electrophoresis approaches in terms of sensitivity, selectivity, and matrix applicability. This review also evaluates essential bioanalytical nuances, including PRV's lactone-acid interconversion, matrix-induced ion suppression, pH-dependent instability, low ng-pg·mL<sup>-1</sup> plasma levels, and metabolite-specific detection challenges alongside pharmaceutical analytical considerations. The literature demonstrates that liquid chromatography-tandem mass spectrometry and high-performance liquid chromatography remain the most sensitive and reliable platforms for ultratrace bioanalysis, while spectrophotometric and electrochemical methods provide cost-effective alternatives for formulations and higher concentration samples, and capillary electrophoresis offers efficient separation with low solvent use. Future analytical advances should prioritize metabolite-resolved quantification, green extraction strategies, microfluidic and point-of-care designs, and AI-assisted data processing to improve sensitivity, stability assessment, and high-throughput monitoring of PRV in clinical and environmental settings. Bioanalysis ; Capillary electrophoresis ; Pravastatin ; Biological fluids ; Complex matrix ; Analyte ; Matrix (chemical analysis) ; Analytical technique ; Resolution (logic) Analytical Methods in Pharmaceuticals ; Lipoproteins and Cardiovascular Health ; Cancer, Lipids, and Metabolism
Authors: Chaofeng Sun | Chunyan Wang | Xiaowen Shen | Chaofan Feng | Xiaogang Xie | Lina Shi | Ruyue Cui | Jialiang Dai | Yaoxin Wang | Marilena Giglio | Angelo Sampaolo | Pietro Patimisco | Liantuan Xiao | Vincenzo Spagnolo | Xukun Yin | Lei Dong | Hongpeng Wu
Source: Photoacoustics (article, 2026-02-27)
Field: Chemistry — Spectroscopy

Simultaneous detection of methane and carbon dioxide in human exhalation based on photoacoustic spectroscopy To address the demand for simultaneous multi-gas detection in medical diagnostics, this work develops an online breath sensing system based on photoacoustic spectroscopy (PAS), achieving real-time simultaneous monitoring of multiple exhaled gases using PAS. The system exploits the inherent difference in response amplitude between the fundamental and overtone resonances of the photoacoustic cell, where the highly sensitive fundamental signal is used to detect trace methane (CH<sub>4</sub>), while the weak overtone response enables the measurement of high-concentration carbon dioxide (CO<sub>2</sub>). This approach allows a single photoacoustic cell to simultaneously detect multi-component gases spanning several orders of magnitude in concentration. The minimum detection limits for CH<sub>4</sub> and CO<sub>2</sub> reach 320 ppb and 450 ppm, respectively. Real-time breath measurements from multiple volunteers demonstrate excellent stability, sensitivity, and repeatability of the system, confirming its feasibility and application potential for early disease screening. Overtone ; Photoacoustic spectroscopy ; Trace gas ; Photoacoustic imaging in biomedicine ; Repeatability ; Methane ; Exhalation ; Carbon dioxide ; Spectroscopy ; Analytical Chemistry (journal) Spectroscopy and Laser Applications ; Photoacoustic and Ultrasonic Imaging ; Advanced Chemical Sensor Technologies
Authors: Juan Viguera Diez | Mathias Schreiner | Simon Olsson
Source: Science Advances (article, 2026-04-08)
Field: Materials Science — Materials Chemistry

Transferable generative models bridge femtosecond to nanosecond time-step molecular dynamics Understanding the molecular structure, dynamics, and reactivity requires bridging processes that occur across widely separated timescales. Conventional molecular dynamics simulations provide an atomistic resolution, but their femtosecond time steps limit access to the slow conformational changes and relaxation processes that govern chemical function. Here, we introduce a deep generative modeling framework that accelerates sampling of molecular dynamics by four orders of magnitude while retaining physical realism. Applied to small organic molecules and peptides, the approach enables quantitative characterization of equilibrium ensembles and dynamical relaxation processes that were previously only accessible by costly brute-force simulation. The method generalizes across chemical composition and system size, extrapolating to peptides larger than those used for training, and captures chemically meaningful transitions on extended timescales. By expanding the accessible range of molecular motions without sacrificing the atomistic detail, this approach opens opportunities for probing conformational landscapes, thermodynamics, and kinetics in systems central to chemistry and biophysics. Molecular dynamics ; Nanosecond ; Femtosecond ; Relaxation (psychology) ; Bridging (networking) ; Metadynamics ; Chemical process ; Molecule ; Characterization (materials science) Machine Learning in Materials Science ; Protein Structure and Dynamics ; Crystallography and molecular interactions
Authors: Elton Pan | Soonhyoung Kwon | Sulin Liu | Mingrou Xie | Alexander J. Hoffman | Yifei Duan | Thorben Prein | Killian Sheriff | Yuriy Román‐Leshkov | Manuel Moliner | Rafael Gomez-Bombarelli | Elsa A. Olivetti
Source: Nature Computational Science (article, 2026-02-02)
Field: Chemistry — Inorganic Chemistry

DiffSyn: a generative diffusion approach to materials synthesis planning Generative grammar ; Program synthesis ; Network synthesis filters ; Texture synthesis ; Diffusion ; Image synthesis ; Complex system Zeolite Catalysis and Synthesis ; Machine Learning in Materials Science ; Catalysis and Oxidation Reactions
Authors: Xinyao Wang | Lei Ying | Yanying Li | Qing Chen | Jiuhui Han | Yuqiao Zeng | Hao Du | Yi Gao | Fuqiang Huang | Mingwei Chen | Pan Liu
Source: Matter (article, 2026-01-23)
Field: Materials Science — Materials Chemistry

Atomic-scale dynamics of a bulk-diffusion-driven nonconservative phase transformation in vapor-phase dealloying Phase (matter) ; Dynamics (music) ; Transformation (genetics) ; Work (physics) Nanoporous metals and alloys ; Electrocatalysts for Energy Conversion ; Catalysts for Methane Reforming
Authors: Michael Buzzy | Aaron A. Robertson | Peng Chen | Surya Kalidindi
Source: SSRN Electronic Journal (preprint, 2026-01-01)
Field: Materials Science — Materials Chemistry

PolyMicros: A Foundation Model for Polycrystalline Material Structure Foundation (evidence) ; Adaptation (eye) ; Construct (python library) ; Context (archaeology) ; Curse of dimensionality ; Scheme (mathematics) Machine Learning in Materials Science ; Model Reduction and Neural Networks ; Advanced Electron Microscopy Techniques and Applications
Authors: Srilakshmi Jeyaraman | Dmitri Danilov | Peter H.L. Notten | Meera Balachandran | Thirugnasambandam G. Manivasagam
Source: International Journal of Hydrogen Energy (article, 2026-03-06)
Field: Materials Science — Materials Chemistry

Promising hydrogen absorption at room temperature in a magnesium-based high-entropy alloy Alloy ; Hydrogen ; Absorption (acoustics) ; Analytical Chemistry (journal) ; Iron alloys Hydrogen Storage and Materials ; High Entropy Alloys Studies ; Magnesium Alloys: Properties and Applications
Authors: Ehab A. Abdelrahman | Maram T. Basha
Source: Scientific Reports (article, 2026-01-16)
Field: Materials Science — Biomaterials

Novel carbonate, oxide, and hydroxide nanohybrids based on Mg, Ba, and Ca for efficient Safranin O dye adsorption Safranin O dye threatens human health and aquatic systems through persistent color and cellular toxicity. Its presence in water lowers light transmission and suppresses primary production. Novel MgO/BaCO<sub>3</sub>/CaCO<sub>3</sub>/Ca(OH)<sub>2</sub> nanocomposites were synthesized by a facile Pechini sol-gel route at two set temperatures (600 and 800 °C) and are denoted BMC600 and BMC800, respectively. XRD confirms multiphase products with an average crystal size of 60.52 nm regarding BMC600 and 68.64 nm regarding BMC800. EDX detects C, O, Mg, Ca, and Ba with atomic percentages for BMC600 equal to 13.2, 57.8, 12.0, 12.7, and 4.3% and for BMC800 equal to 10.3, 53.9, 11.2, 17.9, and 6.7%. FE-SEM shows agglomerated faceted grains in BMC600 with a mean grain size of 0.16 μm and rounded grains in BMC800 with a mean grain size of 0.44 μm. HR-TEM reveals quasi-spherical particles for BMC600 with a mean diameter of 28.52 nm and larger near-spherical particles for BMC800 with a mean diameter of 164.92 nm. Maximum adsorption capacities reach 318.47 mg/g regarding BMC600 in addition to 270.27 mg/g regarding BMC800. Kinetic analysis follows the pseudo-first-order model. Equilibrium follows the Langmuir isotherm. Thermodynamic results indicate exothermic, spontaneous, and physical adsorption with negative ΔH°, negative ΔG°, and positive ΔS°. Regeneration with HCl enables desorption up to 99.74% and stable reuse over five cycles. Findings demonstrate efficient dye removal due to multiphase synergy and scalable synthesis. Adsorption ; Safranin ; Desorption ; Grain size ; Transmission electron microscopy ; Langmuir adsorption model ; Langmuir ; Crystal (programming language) ; Crystallization Calcium Carbonate Crystallization and Inhibition ; Adsorption and biosorption for pollutant removal ; Layered Double Hydroxides Synthesis and Applications
Authors: Ri WANG | Xiaofei Deng | Bingxu Chen | J. Z. Shen | Wei Xu | Yingjie Zhu | Yi Zhang | Hui Yang
Source: Advanced Science (article, 2026-01-08)
Field: Materials Science — Materials Chemistry

Rapid and Direct Detection of Methamphetamine in Biofluids using a MXene‐Enabled Electrochemical Sensor Illicit drug abuse presents a global challenge to public health and security, creating an urgent need for reliable detection methods to curb trafficking and mitigate societal harm. Methamphetamine (METH), a highly addictive and widely circulated stimulant, requires urgent monitoring solutions. We introduce an approach for the rapid and direct detection of METH using an electrochemical sensor enhanced with MXene nano-interfaces that operates on the principle of electrochemical oxidation. Theoretical simulations are conducted to elucidate the reaction pathway of METH and to analyze the molecular interactions between METH and the MXene surface, providing key insights into the underlying molecular dynamics. The rich surface functionalities of MXene enable a favorable structural affinity with METH, facilitating enhanced interfacial interactions that promote oxidation kinetics and amplify electrochemical responses. The sensor demonstrates a linear response to METH across a concentration range from 2 ngmL<sup>-1</sup> to 50 µg mL<sup>-1</sup>, alongside satisfactory anti-interference performance and repeatability, rendering it appropriate for on-site preliminary screening of positive samples. Its successful validation in complex biological matrices confirms its broad applicability. By combining user-friendly operation with a rapid response, this method establishes a robust theoretical framework and a practical solution for the on-site screening of METH and related illicit substances. Meth- ; Electrochemical gas sensor ; Electrochemistry ; Rendering (computer graphics) ; Drugs of abuse ; Methamphetamine ; Linear range MXene and MAX Phase Materials ; Electrochemical sensors and biosensors ; Advanced biosensing and bioanalysis techniques
Authors: Ahmed M. Masoud
Source: RSC Advances (article, 2026-01-01)
Field: Chemistry — Inorganic Chemistry

Zr-gallic acid based metal organic compound as adsorbent for extraction of uranium( <scp>vi</scp> ) from nitrate solution: adsorption behaviors and mechanisms In this study, a zirconium-gallic acid metal-organic compound (Zr-GA) was synthesized <i>via</i> a hydrothermal method and evaluated as a high-performance adsorbent for uranium(vi) removal from aqueous solutions. Comprehensive physicochemical characterization confirmed the formation of a mesoporous sorbent with a highly functionalized surface rich in oxygen-donor groups such as carboxylates and phenolics, enabling a high density of reactive binding sites. Batch experiments were conducted to assess the effects of pH, dosage, contact time, temperature, and uranium concentration, with all variables showing strong influence on sorption efficiency under 0.1 M nitric acid conditions. Kinetic studies followed the pseudo-second-order model, suggesting a chemisorption-controlled mechanism, while intraparticle and Boyd diffusion analyses revealed a two-stage process dominated by film diffusion followed by internal pore transport. Isotherm modeling confirmed monolayer sorption behavior with a maximum capacity of 107.2 mg g<sup>-1</sup>, as best described by the Langmuir and Sips models. Thermodynamic data (Δ<i>G</i>° < 0, Δ<i>H</i>° = -71.4 kJ mol<sup>-1</sup>, Δ<i>S</i>° < 0) revealed a spontaneous, exothermic, and entropy-reducing process, consistent with strong surface complexation. Desorption studies showed >94% U(vi) recovery using dilute acids, with the Zr-GA retaining >90% efficiency over five reuse cycles. Application to real radioactive liquid waste confirmed the material's selectivity and robustness, achieving 89.7% U(vi) removal under acidic, competitive conditions. These results highlight Zr-GA as a structurally stable, regenerable, and highly effective adsorbent for uranium remediation in both laboratory and field-relevant aqueous systems. Sorption ; Adsorption ; Nitric acid ; Sorbent ; Aqueous solution ; Uranium ; Desorption ; Mesoporous material ; Extraction (chemistry) Radioactive element chemistry and processing ; Covalent Organic Framework Applications ; Extraction and Separation Processes
Authors: Aslıhan Çalhan | Ayça Hasanoğlu
Source: Cellulose (article, 2026-01-14)
Field: Materials Science — Biomaterials

Bacterial cellulose as a next-generation membrane material for selective transport: properties, fabrication, and applications Abstract Bacterial cellulose (BC) is an emerging, sustainable biomaterial that distinguishes itself from plant-derived cellulose by being free from lignin and hemicellulose and its ability to be synthesized from various organic waste sources. The eco-friendly production and high design flexibility make BC a promising material for advanced membrane technologies. Through careful control of its production conditions and physical or chemical modifications, BC's structural and functional properties can be tailored for diverse applications. Current limitations of bacterial cellulose applications include its high production costs, limited mechanical strength for some particular applications and susceptibility to microbial contamination. This review provides a comprehensive overview of BC as a next-generation membrane material for selective transport, covering its synthesis, modification strategies, and application-specific design. Emphasis is placed on BC’s role in fields where controlled mass transfer is critical, such as drug delivery, food packaging, wastewater treatment, and filtration systems. For each domain, the mechanisms of transport across the BC membrane are discussed, focusing on the types of phases involved (gas, liquid, or solid) and the nature of the components being selectively transferred. The review classifies BC membranes according to application sectors and highlights their performance in facilitating selective transport through mechanisms such as adsorption, permeability, and diffusion. By examining recent research trends and innovations, this study emphasizes the versatility and adaptability of bacterial cellulose in both conventional and emerging membrane technologies, contributing to its broader integration into sustainable and functional material systems. Bacterial cellulose ; Cellulose ; Hemicellulose ; Membrane ; Flexibility (engineering) ; Lignin ; Biomaterial ; Extracellular polymeric substance Advanced Cellulose Research Studies ; Membrane Separation Technologies ; Nanocomposite Films for Food Packaging
Authors: Mahsa Jahantigh | Mostafa Khajeh | Ali Reza Oveisi | Saba Daliran | Mansoureh Rakhshanipour
Source: RSC Advances (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Efficient iodine capture from water using a functionalized covalent organic framework The development of effective iodine adsorbents is a vital and challenging goal in radioactive waste management. In this study, we functionalized a covalent organic framework (COF-366) with amidoxime groups (AO) to create a new porous organic polymer (POP-AO), designed specifically for iodine capture. We systematically examined several key factors, including contact time, pH, initial iodine concentration, and the effect of competing ions on adsorption performance. Notably, POP-AO achieved an impressive iodine uptake of 909.1 mg g<sup>-1</sup>, exceeding many previously reported materials. This high capacity mainly results from Lewis acid-base interactions between the electron-rich AO groups and electrophilic iodine. Kinetic studies indicated that the adsorption follows a pseudo-second-order model. Moreover, the material maintained its high capacity of 909.1 mg g<sup>-1</sup> after seven regeneration cycles, demonstrating excellent reusability. This research not only offers a promising strategy for radioactive iodine remediation but also establishes POP-AO as a durable and effective adsorbent for practical use. Adsorption ; Iodine ; Electrophile ; Covalent bond ; Metal-organic framework ; Covalent organic framework ; Environmental remediation Covalent Organic Framework Applications ; Oxidative Organic Chemistry Reactions ; Carbon Dioxide Capture Technologies