jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Lisa Arndt | Douglas R. Walker | Elisar Barbar | Daniel M. Zuckerman
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2025-07-11)
Field: Chemistry — Physical and Theoretical Chemistry

Improving parameter inference by resolving Bayesian prior ambiguity via multi-dataset analysis: Application to isothermal titration calorimetry Isothermal titration calorimetry (ITC) is a powerful technique for probing biomolecular interactions. However, accurate determination of binding parameters-such as enthalpy and free energy-as well as associated uncertainties can be hindered by noise and concentration variability. Notably, the mathematical ambiguity surrounding analyte concentrations in standard binding models intrinsically limits the precision with which binding parameters, particularly binding enthalpies, can be determined. Here, we present a Bayesian pipeline that resolves this ambiguity by combining two key strategies: simultaneous analysis of multiple ITC datasets and a hierarchical Bayesian treatment of analyte concentration priors. This dual approach not only lifts the degeneracy inherent in single-dataset studies but also removes an ambiguity typically present in Bayesian analysis by self-consistently refining concentration estimates, ensuring optimal joint inference of binding parameters and concentrations. Using modern Monte Carlo techniques enables our pipeline to provide robust posterior sampling for more than 10 datasets and 40 total parameters. We validate the approach with synthetic ITC datasets for single- and multi-site binding models and apply it to experimental data, including 14 datasets for 1:1 binding of Mg(II) to the chelator EDTA and multiple datasets of the hub protein LC8 with diverse binding partners. This work serves as a foundation for improving the precision of binding constants using multiple ITC datasets, while providing a systematic framework for assessing the reliability of experimental concentration estimates, paving the way for more accurate biomolecular interaction studies. Isothermal titration calorimetry ; Ambiguity ; Inference ; Bayesian probability ; Isothermal process ; Titration ; Calorimetry ; Bayesian inference ; Econometrics ; Statistical inference ; Computer science ; Statistics ; Artificial intelligence ; Mathematics ; Chemistry ; Thermodynamics ; Physics ; Physical chemistry thermodynamics and calorimetric analyses ; Field-Flow Fractionation Techniques ; ATP Synthase and ATPases Research
Authors: Daisong Chen | Tianyi Zhang | Xin Yin | Kai Jia | Y.N. Wang | Boyu Zhang | Zhendong Liu | Liangchun Li | Qinfen Gu | Banglin Chen | Jin Shang
Source: Nature Communications (article, 2025-11-07)
Field: Chemistry — Inorganic Chemistry

Size-inverse molecular sieving xenon/krypton separation through cation-tuned gating effect within Linde Type A zeolites Achieving highly selective xenon/krypton separation is a longstanding challenge due to the similar physicochemical properties of these noble gases. Here, we develop the cation-tuned gating sieving mechanism in Linde Type A zeolites to achieve a high xenon/krypton IAST selectivity over 1600. Through the cation exchange by Ag<sup>+</sup> to introduce the preferential binding of xenon over krypton gas, followed by Ca²⁺ exchange to modulate cation density within the pore cavity so as to facilitate xenon uptake, the resulting Ag<sub>9</sub>Ca<sub>1.5</sub>A overcomes the kinetic limitations and achieves a dynamic xenon/krypton selectivity of 30 - the highest reported in the open literature - along with a high dynamic xenon uptake of 1.65 mmol/g. In this work, the sieving separation mechanism is exclusively established by the combined isothermal adsorption measurements, breakthrough experiments, synchrotron powder X-ray diffraction, X-ray absorption spectra, and ab initio density functional theory calculations. Xenon ; Density functional theory ; Selectivity ; Synchrotron ; Krypton ; Adsorption ; Gating ; Isothermal process Zeolite Catalysis and Synthesis ; Metal-Organic Frameworks: Synthesis and Applications ; Catalytic Processes in Materials Science
Authors: Minja Miličić Lazić | Dijana Mitić | Biljana Dojčinović | Marko Lazić | Aleksandra Popović | Branimir Grgur
Source: Metals (article, 2025-07-05)
Field: Materials Science — Materials Chemistry

Determination of the Corrosion and Biocompatibility Properties of As-Cast TiNi Alloys In this study, a TiNi alloy with a composition of 50 at.% of titanium and 50 at.% of nickel is investigated in terms of its corrosion and biocompatibility behavior for biomedical applications. The corrosion measurements, which include the determination of open-circuit potential and linear polarization resistance measurements, cyclic polarization measurements, and electrochemical impedance spectroscopy in 9 g L−1 NaCl, show that TiNi has satisfactory corrosion stability. According to the SEM and EDS analysis, after cyclic polarization, pitting corrosion occurred, accompanied by the dissolution of the unstable Ti2Ni inclusions. The analysis also showed that TiNi has good biocompatibility for human osteoblast-like cells, as determined by the mitochondrial activity, which was assessed using a direct contact test following ISO standard 10993-5, via scanning electron microscopy (SEM) and fluorescent microscopy. Biocompatibility ; Materials science ; Corrosion ; Metallurgy Shape Memory Alloy Transformations ; Titanium Alloys Microstructure and Properties ; Metal and Thin Film Mechanics
Authors: Xu We | Yong Li | Hu Du | Qiulin Wang | Ruijuan Xu | G. Zhao
Source: Scientific Reports (article, 2025-04-13)
Field: Materials Science — Materials Chemistry

Experimental investigation on the properties and microstructure of hot isostatic pressed TA15 titanium alloy with hot-dip aluminum coating To enhance the surface properties of titanium alloys and meet the design requirements for high efficiency and stability, this study employs hot isostatic pressing (HIP) technology to post-process the hot-dip aluminum coating on titanium alloy surfaces. The research investigates the impact of HIP on the microstructure and performance of the hot-dip aluminum coating. Initially, a hot-dip aluminum coating was prepared on the TA15 titanium alloy surface, and the causes of defects were analyzed. Subsequently, the coating underwent post-processing, involving remelting and repair under high temperature and pressure conditions. Microhardness tests were conducted on the interface area near the coating under various processing conditions, and the morphology, microstructure, and elemental distribution of the coating were analyzed. The mechanism by which HIP eliminates defects in the hot-dip aluminum coating and enhances its performance was also explored. Experimental results indicate that samples without post-processing exhibit a microstructure characterized by through-going cracks, a loose transition layer with poor density and porosity, as well as numerous shrinkage pores and cavities. After HIP treatment at 600 °C, the outer coating and transition layer become more porous, with increased defect formation, primarily in the form of pores and cracks. Some portions of the transition layer and original bonding layer transform into a thicker bonding layer. Following HIP treatment at 800 °C, cracks and pores are significantly reduced, the atomic ratio of Ti to Al in the bonding layer approaches 1.17, forming a more stable intermetallic compound, along with the emergence of a new phase, AlV<sub>3</sub>. Defects such as pores and cavities are repaired, leading to improved surface hardness across all regions of the coating. Consequently, the microstructure and performance of the titanium alloy surface hot-dip aluminum coating are effectively enhanced. Microstructure ; Metallurgy ; Materials science ; Aluminium ; Titanium alloy ; Alloy ; Coating ; Titanium ; Composite material Titanium Alloys Microstructure and Properties ; Intermetallics and Advanced Alloy Properties ; High Entropy Alloys Studies
Authors: Najah Mahjoubi | Raghda Hamdi
Source: Water (article, 2025-09-25)
Field: Chemistry — Analytical Chemistry

Eco-Friendly Removal of Cationic and Anionic Textile Dyes Using a Low-Cost Natural Tunisian Chert: A Promising Solution for Wastewater Treatment The discharge of synthetic dyes into aquatic ecosystems stands as a pointed environmental concern, with serious consequences affecting not only biodiversity and water quality but also human health. To address this challenge, this study introduces a natural Tunisian chert, a silica-rich sedimentary rock, as a promising, sustainable, and low-cost adsorbent for treating textile dye-polluted wastewater. For the first time, the adsorption capabilities of a Tunisian chert were systematically evaluated for both cationic (Methylene Blue; MB and Cationic Yellow 28; CY28) and anionic dyes (Eriochrome Black T; EBT). To assess the impacts of key operational parameters, such as pH (2–12), contact time (0–240 min), adsorbent dosage (0.02–0.25 g), and initial dye concentration (50–500 mg/L), batch mode adsorption trials were performed. The Langmuir isotherm model most accurately fits the adsorption data, yielding a maximum adsorption capacity of 138.88 mg/g for MB, 69.93 mg/g for CY28, and 119.04 mg/g for EBT, outperforming multiple conventional adsorbents. Kinetic modeling revealed that adsorption adhered to a pseudo-second-order model, with rapid equilibrium within 45–60 min, highlighting the efficiency of the Tunisian chert. Optimal dye removal was obtained at pH = 8 for cationic dyes and pH = 4 for EBT, driven by electrostatic interactions and surface charge dynamics. The current research work reveals that Tunisian chert is a low-cost and efficient adsorbent with a high potential serving for large-scale industrial applications in wastewater treatment. Using a locally abundant natural resource, this work provides a maintainable and economical approach for dye removal from polluted wastewater. Cationic polymerization ; Adsorption ; Wastewater ; Textile ; Sewage treatment ; Langmuir adsorption model ; Water treatment ; Langmuir Dye analysis and toxicity ; Adsorption and biosorption for pollutant removal ; Pigment Synthesis and Properties
Authors: Citlalli Gaona-Tiburcio | Miguel Villegas-Tovar | Erick Maldonado-Bandala | María Lara-Banda | Miguel Ángel Baltazar-Zamora | Ce Tochtli Méndez-Ramírez | Demetrio Nieves-Mendoza | Verónica Almaguer-Cantú | Jesús Manuel Jáquez-Muñoz | Aldo Emelio Landa-Gómez | Facundo Almeraya-Calderón
Source: Metals (article, 2025-04-08)
Field: Materials Science — Metals and Alloys

Investigation into the Effects of Citric Acid on the Corrosion Behavior of AM 350 Stainless Steel Using Electrochemical Impedance Spectroscopy Stainless steels are used in the aeronautical industry for their corrosion resistance and good mechanical performance. The chemical treatment used to improve corrosion resistance is passivation, forming a compact, continuous, adherent chromium oxide film. This research aimed to investigate the effect of citric acid at different concentrations (citric acid; citric acid + oxalic acid, citric acid + hydrogen peroxide, and citric acid + hydrogen peroxide + ethanol) on AM 350 stainless steel passivated for 90 and 120 min at 25 and 50 °C and immersed in 5% by weight sodium chloride (NaCl) solutions. The electrochemical technique used was electrochemical impedance spectroscopy (EIS) based on ASTM-G106. The EIS (equivalent circuit) results indicate that there are one and two constant phase elements (CPE), which indicate the presence of various factors on the stainless steel surface, such as roughness and the formation of porous and passive layers, respectively. A double-layer system was employed for some samples. However, when the ethanol was added to the passivation bath, the behavior changed to a one-time constant system. The AM 350 passivated in citric and oxalic acid presented the higher corrosion resistance with values of 6 × 105 Ω·cm2. Dielectric spectroscopy ; Citric acid ; Corrosion ; Materials science ; Electrochemistry ; Electrical impedance ; Metallurgy ; Chemistry ; Electrode ; Engineering ; Electrical engineering ; Organic chemistry Hydrogen embrittlement and corrosion behaviors in metals ; Corrosion Behavior and Inhibition ; Metal and Thin Film Mechanics
Authors: Pua Eng Hock | Fadina Amran | Agus Arsad | Muhammad Abbas Ahmad Zaini
Source: Croatica Chemica Acta (article, 2025-01-01)
Field: Chemistry — Analytical Chemistry

Kinetics and Equilibrium of Methylene Blue Removal by Adsorbents Derived from Banana Peel In this work, banana peel was transformed into hydrochar (R0A), chars (BP250 and BP600), activated carbons (R2.0.R2.5 and R3.0) and hydrochar activated carbon (R2.5A).The banana peel adsorbents were characterized for specific area, surface functionalities, morphology, surface composition and pH at point of zero charge (pHPZC).The performance of adsorbents was assessed by methylene blue adsorption at different concentrations and contact times.The result shows that the R2.5 with specific area of 897 m 2 g -1 yields a greater methylene blue capacity of 523 mg g -1 .The experimental data obeyed pseudo-second order and Langmuir models, elucidating the monolayer accumulation of methylene blue molecules onto homogeneous adsorbent surface.It can be concluded that banana peel could be potentially valorized as effective adsorbent for environmental protection. Methylene blue ; Adsorption ; Chemistry ; Kinetics ; Nuclear chemistry ; Pulp and paper industry ; Organic chemistry ; Physics ; Catalysis ; Engineering Dye analysis and toxicity ; Water Quality Monitoring and Analysis
Authors: Yun-Fong Lee | C. Y. Chiu | Yu-Chen Huang | Mei‐Hsin Lo | Lijun Yang | Ting-Yi Cheng | Zhong-Yen Yu | Chih‐En Hsu | Kwang‐Lung Lin | Po‐Yu Chen | W. T. Huang | Jui-Sheng Chang | Shifeng Pan | Yi‐Cheng Su | Chih‐Li Lin | Hsiao-Chi Hsieh | Chia-Hua Lin | Cheng‐Yi Liu
Source: Scientific Reports (article, 2025-08-22)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Grain boundary motions of low temperature and low pressure copper to copper direct bonding by electroplating ultra-fine-grain (UFG) Cu Cu-Cu direct bonding using electroplated ultrafine-grain Cu (107.24 nm) was studied in air at 110-150 °C. Unstable grain boundaries enabled ultrafast grain growth across the bonding interface, analyzed via coincidence site lattice (CSL) boundaries using EBSD. Above 125 °C, the Σ3 boundary length exceeded 40%, while below 120 °C it rapidly declined, transforming into Σ27a, indicating a critical transition dominated by the {115} plane. A temperature-time-dependent grain growth model was developed, incorporating CSL effects. Simulations showed grain evolution and timing of CSL boundary formation, with transition times from 316 to 190 s as temperature increased. Copper ; Electroplating ; Grain boundary ; Metallurgy ; Materials science ; Grain size ; Composite material ; Microstructure ; Layer (electronics) Copper Interconnects and Reliability ; Electronic Packaging and Soldering Technologies ; Microstructure and mechanical properties
Authors: Mohammad Reza Masoumi Somarin | Majid Kamvar | Alireza Firoozgan | Mohammad Mazidi Sharfabadi
Source: International Journal of Heat and Technology (article, 2025-08-31)
Field: Materials Science — Materials Chemistry

A Numerical Comparison of a Gas Flow Channel Geometry Impact on a Planar Solid Oxide Fuel Cell Thermal Behavior Thermal management of high-temperature solid oxide fuel cells (HT-SOFCs) is very important especially in long-term applications.Anode and cathode channels geometry plays a key factor on thermal behavior of SOFCs.In this study, different schemes of gas flow cross-sectional channels are examined and compared.The study procedure is considered in two steps.First, a comparison between different rectangular cross sections gas channels with different aspect ratios is carried out and then, the scheme having less temperature gradient as a base case for second step to examine with the other two shapes including triangular and semicircular geometries in this study with the aim of improving temperature uniformity.For this purpose, the validated CFD code used for solving fullycoupled mass, continuity, momentum, charge and energy transport equations in three dimensions under steady state conditions.Results show that wider cathode channel and narrower anode channel when using rectangular electrode channels are more suitable in long-term applications.Furthermore, rectangular and triangular geometries, in comparison with the semicircular one, are preferred.Eventually, to fulfill the channel geometry effect on the cell thermal behavior, the parametric study is performed. Planar ; Solid oxide fuel cell ; Thermal ; Channel (broadcasting) ; Flow (mathematics) Advancements in Solid Oxide Fuel Cells ; Fuel Cells and Related Materials
Authors: M. El-Ashry | El-Sayed Khater | Samir A. Ali
Source: Scientific Reports (article, 2025-05-17)
Field: Materials Science — Polymers and Plastics

Biodegradable biocomposite pots reinforced with mercerized sugarcane bagasse for sustainable agriculture and plastic waste mitigation Biodegradable cultivating pots were fabricated using biocomposites reinforced with fillers such as sugarcane bagasse, compost, peat moss, vermiculite, and activated carbon. This study investigates the impact of mercerization pretreatment on the physical and mechanical properties of pots made with palm wax and Lanette wax matrices. Pretreatment improved fiber-matrix adhesion, reducing water absorption (17-11%) and void content (3.4-1.9%), while increasing tensile strength by 4%. Greenhouse experiments demonstrated enhanced growth performance in Anaheim chili pepper plants grown in treated pots, with specific vegetative indices reaching up to 99.75% and yield improvements of up to 26.6 peppers per plant. The findings emphasize the potential of integrating natural fillers and pretreatment techniques to develop sustainable alternatives to traditional plastic pots, contributing to eco-friendly agricultural practices. Biocomposite ; Bagasse ; Agriculture ; Plastic waste ; Pulp and paper industry ; Materials science ; Biotechnology ; Agricultural engineering ; Composite material ; Waste management ; Engineering ; Biology ; Composite number Natural Fiber Reinforced Composites ; Advanced Cellulose Research Studies ; biodegradable polymer synthesis and properties
Authors: K Matsumura | Shohei Kodama | Ikuo Yanase | Muneyasu Suzuki | Kazumasa Sugiyama | Hiroaki Takeda
Source: Journal of the Ceramic Society of Japan (article, 2025-04-16)
Field: Materials Science — Materials Chemistry

Relationship between cation site preference and charge–discharge characteristics in TiNb&lt;sub&gt;2&lt;/sub&gt;O&lt;sub&gt;7&lt;/sub&gt; This study investigates the influence of synthesis conditions on electrode performance by growing TiNb 2 O 7 (TNO) single crystals, conducting single-crystal X-ray structural analysis, and comparing the resulting structures.The findings revealed that the site preferences of Ti 4+ and Nb 5+ within the five octahedral sites (M1-M5) remained unaffected by the synthesis atmosphere at low temperatures below 800 C.However, an increase in synthesis temperature from 800 C onwards enhanced the site preference, particularly at the M1 and M5 sites, displaying significant changes.Based on the anisotropy of ion conduction and the conduction mechanism of TNO, it is proposed that ion conduction is facilitated by the positioning of Ti 4+ at the M1 site, which is characterized by many shared edges within the tunnel structure and plays a critical role in enabling Li-ion conduction.While the site selectivity of Ti 4+ and Nb 5+ remained constant across synthesis atmospheres, the observed increase in the lattice constant and electronic conductivity contributed to the charge-discharge characteristics.In contrast, the sample synthesized at 800 C, which exhibited the highest charge-discharge performance among the temperature-varied samples, had the highest occupancy rate of Ti 4+ at the M1 site.This occupancy is hypothesized to underpin its superior electrochemical performance. Preference ; Materials science ; Charge (physics) ; Engineering physics ; Mineralogy ; Crystallography ; Nanotechnology ; Physics ; Chemistry ; Mathematics ; Quantum mechanics ; Statistics Ferroelectric and Piezoelectric Materials ; Microwave Dielectric Ceramics Synthesis ; Advanced ceramic materials synthesis
Authors: Annamaria Pollino
Source: Ricerche di Matematica (article, 2025-05-31)
Field: Materials Science — Materials Chemistry

On the Modeling of Wave Phenomena in Pit Corrosion Abstract The evolution of pit corrosion in a tank containing a biofuel solution is investigated through a phase-field model, consisting of the Allen-Cahn and Cahn-Hilliard equations. An hyperbolic quasilinear model of partial differential equations is derived on the basis of Rational Extended Thermodynamics, in order to describe some effects, such as the behavior of waves with finite propagation velocity. This model reduces to Allen Cahn and Cahn Hilliard system for small relaxation times. The evolution of discontinuity waves, a particular class of solutions, is analyzed to explore shock and simple wave formation, with a focus on their compatibility with pit corrosion kinetics. Numerical modeling ; Numerical analysis ; Corrosion ; Geology ; Mathematics ; Materials science ; Mathematical analysis ; Metallurgy ; Geophysics Material Properties and Failure Mechanisms ; Metallurgical Processes and Thermodynamics ; Welding Techniques and Residual Stresses
Authors: G.A. McRae | C.E. Coleman | Mui Ling Sharon Nai | Leigh Corrigall
Source: Journal of Pressure Vessel Technology (article, 2025-06-20)
Field: Materials Science — Materials Chemistry

The Potential of Using Chromium Plating to Reduce Ingress of Hydrogen Isotopes in CANDU Reactor Rolled Joints Abstract Some recent measurements of hydrogen isotope concentrations in zirconium pressure tubes at the rolled joints in CANDU reactors have been surprisingly high reaching equivalent hydrogen values above the current license limit of 120 μg H/g Zr. These high concentrations have been attributed, in part, to corrosion and concomitant ingress of hydrogen isotopes into the pressure tube. The rolled joint consists of a stainless-steel end fitting into which a zirconium tube is rolled to form a leak-free joint. Chromium plating of the bore of the end fittings is being considered to lessen hydrogen isotope concentrations in the zirconium by reducing galvanic corrosion and by reducing direct contact between the end fitting and the pressure tube. The experiments described in this study were all done dry, without electrolyte present. The benefit of Cr plating under dry conditions was observed to be the same as when an electrolyte is present; hence, ingress of hydrogen isotopes from the end fittings to the pressure tubes is not because of corrosion because corrosion requires an electrolyte. Instead, ingress of hydrogen isotopes happens when hydrogen gas can move between metals when their surface oxides fail under anoxic conditions. The high concentrations are caused by permeation, not corrosion. Corrosion ; Hydrogen ; Zirconium ; Metallurgy ; Zirconium alloy ; Materials science ; Galvanic cell ; Electrolyte ; Chromium ; Plating (geology) ; Chrome plating ; Galvanic corrosion ; Chemistry ; Electroplating ; Composite material ; Electrode ; Geology Nuclear Materials and Properties ; Fusion materials and technologies ; Nuclear and radioactivity studies