jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Caio Victor Pereira Pascoal | Mauro Andrés Cerra Flórez | Francisco Carlos Carneiro Soares Salomão | Eduardo B. Barros | Regiane Silva Pinheiro | Mohammad Rezayat | Gemma Fargas | Hosiberto Batista de Sant’Ana | Walney Silva Araújo
Source: Langmuir (article, 2026-01-21)
Field: Materials Science — Materials Chemistry

Understanding the Role of Diethanolamine-Based Protic Ionic Liquids in Corrosion Inhibition: Electrochemical and Surface Characterization of Carbon Steel in Saline Environments This study presents an evaluation of the corrosion inhibition behavior of three protic ionic liquids (PILs), 2-hydroxy diethanolamine formate (PIL A: 2-HDEAF), 2-hydroxy diethanolamine propionate (PIL B: 2-HDEAP), and 2-hydroxy diethanolamine pentanoate (PIL C: 2-HDEAPe), on A36 carbon steel in a chloride electrolyte (3.5 wt % NaCl). The emphasis was converged on elucidating interfacial adsorption, film formation, and surface chemistry that reinforce inhibitor efficacy. A complementary set of electrochemical and surface techniques, including weight loss measurements, potentiodynamic polarization, electrochemical impedance spectroscopy (EIS), optical microscopy, field-emission scanning electron microscopy (FE-SEM), and atomic force microscopy (AFM), was employed to evaluate the electrochemical response and characterize the inhibitor-modified steel surfaces. X-ray diffraction (XRD) was used to perform an identification of the main phases of corrosion products and adsorbed films. The adsorption behavior was quantitatively evaluated using several adsorption isotherm models, including Langmuir, Temkin, and Freundlich. Among them, the Frumkin isotherm provided the best description of the experimental data, yielding an average standard free energy of adsorption (Δ<i>G</i>°<sub>ad</sub>) of -20.89 kJ mol<sup>-1</sup>, which is indicative of predominantly physical adsorption at the steel/electrolyte interface. Among the PILs studied, PIL A exhibited the highest inhibition efficiency (>75%) and promoted the formation of a dense, protective interfacial film, whereas PILs B and C showed progressively lower performance. Inhibition efficiency correlated positively with inhibitor concentration and followed the trend PIL A > PIL B > PIL C. Surface morphologies demonstrated significant mitigation of chloride damage in the presence of PILs, consistent with electrochemical results. XRD analysis revealed the stabilization of surface films (iron oxides and oxyhydroxides), including goethite, which are indicative of altered interfacial reactions in the inhibited systems. These results accentuate the importance of interfacial adsorption evaluation and film formation mechanisms in governing corrosion inhibition performance, highlighting the potential of tailored PILs for surface protection in chloride-containing media. Diethanolamine ; Ionic liquid ; Adsorption ; Electrochemistry ; Corrosion ; Carbon steel Corrosion Behavior and Inhibition ; Ionic liquids properties and applications ; Concrete Corrosion and Durability
Authors: Risako Shibata | Nano Shioda | Hiroaki Imai | Yasuhiko Igarashi | Yuya Oaki
Source: Digital Discovery (article, 2026-01-01)
Field: Chemistry — Organic Chemistry

A data-driven approach to control stimulus responsivity of functional polymer materials: predicting thermoresponsive color-changing properties of polydiacetylene Stimulus-responsive color-changing properties of layered polydiacetylene were controlled by a data-driven approach based on small experimental data. Such method can accelerate dynamic properties of functional polymer materials. Polymer ; Responsivity ; Stimulus (psychology) ; Biocompatibility Polydiacetylene-based materials and applications ; Polymer composites and self-healing ; Supramolecular Self-Assembly in Materials
Authors: Sana Ullah | Hassan Raza | Awais Akhtar | Guangping Zheng | Abhijit Pramanick
Source: Discover Industrial Chemistry and Materials (article, 2026-03-23)
Field: Materials Science — Materials Chemistry

A comprehensive review of the electrocaloric effect in lead free ferroelectrics for solid state cooling Electrocaloric (EC) solid-state cooling technology is attracting interest as a versatile solution for energy-efficient thermal regulation in industrial and electronic applications. Ferroelectric materials, characterized by significant polarization and entropy variations in response to electric fields, offer small, environmentally sustainable cooling systems suitable for integration into sophisticated devices. Recent studies highlight the necessity of lead-free electrochemical materials to comply with ecological and regulatory standards. The article offers a thorough examination of the thermodynamic concepts that regulate EC refrigeration and emphasizes advancements in Pb-free materials, encompassing bulk ceramics, single crystals, thin and thick films, multilayer structures, and polymers. Emphasis is placed on compositional engineering and structural design methodologies that improve electrochemical performance while guaranteeing mechanical dependability for industrial applications. The discussion encompasses modeling and simulation endeavors concerning BaTiO₃ (BT), BaSrTiO₃ (BST), and P(VDF-TrFE) copolymers, as well as novel methodologies for scalable device integration. Ultimately, prospective avenues are delineated for the advancement of multifunctional electrochemical materials and composites that integrate temperature management with structural and energy capabilities for next-generation industrial and electronic systems. Pyroelectricity ; Refrigeration ; Dependability ; Electrocaloric effect ; Thermal management of electronic devices and systems ; Lead (geology) ; Compatibility (geochemistry) ; Scalability Ferroelectric and Piezoelectric Materials ; Dielectric materials and actuators ; Advanced Sensor and Energy Harvesting Materials
Authors: Migon Choi | Dongkyu Derek Cho | Richard Sheridan | David B. Mitzi | L. Catherine Brinson
Source: Journal of Materials Chemistry A (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Uncertainty-Aware Dimensionality Prediction of Low-Dimensional Hybrid Metal Halides by Integrating Bayesian Modeling and Experiments Data-driven materials informatics is revolutionizing materials design by uncovering complex structure-property relationships beyond traditional trial-and-error methods. In perovskites and more generally hybrid metal halides (HMHs), comprising metal halide anions and... Halide ; Curse of dimensionality ; Bayesian probability ; Metal halides ; Metal ; Materials informatics Machine Learning in Materials Science ; Perovskite Materials and Applications ; Inorganic Chemistry and Materials
Authors: Uma Neelakantan | Maowei Hu | Jiya Bhatia | Huyen Ngoc Nguyen | John (Bobby) Yeboah | Eirinaios I Vrettos | M Madan Babu | Daniel J. Blair
Source: ChemRxiv (article, 2026-01-21)
Field: Chemistry — Organic Chemistry

Generalized Analysis of Electrophilic Small Molecules Chemical construction almost universally employs highly customized product-specific analytics. A transition toward generality will remove this critical bottleneck. Here we present how the fundamental chemical property of electrophilicity can be leveraged to generalize reaction analytics. By using a simple thiol probe we can transform customized analytical schemes for electrophilic small molecules into a single generalized readout by tandem mass spectrometry. Application of this strategy to high-throughput chemical synthesis streamlines analysis, enabling rapid readouts of chemical reaction outcomes. Electrophile ; Small molecule ; Simple (philosophy) ; Chemical reaction ; Molecule ; Tandem ; Generality Radical Photochemical Reactions ; Mass Spectrometry Techniques and Applications ; Advanced Chemical Physics Studies
Authors: Xiuwen Yan | M. X. Liu | Wenjin Cheng | Yong Sun | Yiwen Su | X. H. Wang | Zhuo Tang | Libo Peng | Guangping Zheng | Jiashu Chen
Source: Communications Materials (article, 2026-03-18)
Field: Materials Science — Materials Chemistry

Deep learning modeling of oxygen redistribution and thermal transport in silicon on insulator and buried oxide layers Silicon on insulator technology requires precise control of buried oxide layers and the associated heat transfer across interfaces. Current approaches struggle to predict oxygen distribution and layer thickness after implantation and annealing, and they face challenges in computing interfacial thermal resistance under complex conditions. Here we show a computational framework that integrates machine-learned interatomic potentials with molecular dynamics to resolve oxygen diffusion kinetics and the evolution of layer thickness. The framework predicts depth-dependent oxygen redistribution during annealing and reproduces the measured dimensions of fabricated samples with high accuracy. It also enables reliable determination of interfacial thermal resistance, surpassing conventional molecular dynamics method in agreement with experimental benchmarks. By linking atomic scale oxygen migration with macroscopic heat transport, this work establishes quantitative relationships between structure, process, and properties. The framework provides guidance for optimizing implantation energy, dose, and annealing protocols, and represents a step toward rational design of high-performance silicon on insulator technologies. Silicon on insulator technology demands precise control of buried oxide layers and heat transfer across interfaces, yet current methods fall short in predicting oxygen distribution and interfacial thermal resistance. Here, the authors present a computational framework combining machine-learned interatomic potentials with molecular dynamics, accurately predicting oxygen redistribution and thermal resistance, thereby advancing the design of high-performance silicon on insulator technologies. Silicon ; Redistribution (election) ; Annealing (glass) ; Silicon on insulator ; Oxide ; Oxygen ; Insulator (electricity) ; Molecular dynamics Thermal properties of materials ; Silicon and Solar Cell Technologies ; Advancements in Semiconductor Devices and Circuit Design
Authors: P. Narin | E. Kutlu-Narin | S. Ardali | B. Sarikavak-Lişesivdin | E. Tiraş | S.B. Lişesivdin
Source: Applied Physics A (article, 2026-04-07)
Field: Materials Science — Materials Chemistry

Temperature controlled phase transition and characterization of Cu2O and CuO thin films grown at different growth temperatures via mist CVD This study investigates the phase-controlled copper oxide thin films by growth temperature using the mist-CVD methods. The main aim of the study is to determine the phase transition between Cu2O and CuO crystals in the range of 300 °C and 450 °C. It is found that 300 and 350 °C of growth temperatures showed only Cu2O cubic crystal phase, 400 and 450 °C of growth temperatures observed only CuO monoclinic crystals, confirmed by X-ray diffraction (XRD) and Raman spectroscopy measurements. A unique boundary in the crystal phase transition between Cu2O and CuO was shown. It was found to be an important parameter of the growth temperature to adjust the phase transition between CuO and Cu2O. The morphological examinations revealed by atomic force microscopy (AFM) and scanning electron microscopy (SEM), show that the surface roughness and grain shape are utilized to determine the phase transition. The optical properties from the UV-visible spectrophotometer show that the optical band gaps are reduced from 2.45 eV (Cu2O) to 1.38 (CuO) because of the phase transition. The low-temperature PL measurement is considered to provide insight into the defect structure and phase transition in Cu2O and CuO. The obtained results show that the growth temperature is a very effective way to control the phase transition between Cu2O and CuO crystals. Thin film ; Characterization (materials science) ; Mist ; Phase transition ; Chemical vapor deposition ; Phase (matter) ; Transition metal Copper-based nanomaterials and applications ; ZnO doping and properties ; Physics of Superconductivity and Magnetism
Authors: Kawan F. Kayani | Rebaz F. Hamarawf
Source: RSC Advances (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Lanthanide ion-doped carbon dots (Ln-CDs) as fluorescent nanoprobes: a review Breakthroughs in nanoscale science and engineering have facilitated the design of nanomaterials with exceptional optical behaviors. Over the past decade, numerous fluorescent nanoprobes have been reported for the highly sensitive and selective detection of a wide range of analytes. Among these, doped carbon dots (CDs) have become a major focus of researchers across multiple disciplines due to their exceptional physicochemical and optical properties. Lanthanide ion-doped carbon dots (Ln-CDs) have attracted increasing attention in recent years as specialized nanoprobes for luminescent detection because of their unique optical behavior, chemical stability, and low toxicity. However, most existing studies are limited to luminescence color modulation under different excitation wavelengths, and only a few reports have exploited dual-emission sources for nanoprobe construction. This review summarizes lanthanide-ion-doped carbon dots, highlighting the unique roles of lanthanide ions, doping mechanisms, and their advantages for analytical applications. In addition, the applications of these nanoprobes in various fields, including metal-ion detection, pharmaceutical analysis, contaminant monitoring, anthrax biomarker detection, and biomolecule sensing, are systematically discussed. In summary, Ln-CD-based nanoprobes show potential as promising candidates for future analytical platforms for the detection of multiple analytes. Lanthanide ; Fluorescence ; Carbon fibers ; Doping Carbon and Quantum Dots Applications ; Advanced Nanomaterials in Catalysis ; Electrochemical sensors and biosensors
Authors: Pasindu Viduranga | Tae Gyu | Alexis Grimaud
Source: ChemRxiv (article, 2026-02-09)
Field: Materials Science — Materials Chemistry

Reversible layered-disordered transitions enabled by entropic stabilization High configurational entropy was shown to impart emergent physical and structural functionalities to various oxides, with the notable exception of transition metal layered lithium oxides which were observed to possess poor electrochemical performance associated with secondary impurity phases. Through a combined thermal analysis using operando X-ray diffraction and calorimetric techniques with scanning transmission electron microscopy (STEM) measurements, we reveal the crystallization pathway of compositionally complex lithiated oxides and show how entropystabilization can be manipulated to enable enhanced electrochemical performance associated with reversible structural transitions in layered oxides. Screening various high-entropy and mediumentropy layered oxides and studying their thermal behavior, we show how precise control of synthetic conditions yields co-existing layered and disordered rock salt (DRX) nano-domains and the formation of antisite defects, both enabling enhanced electrochemical performance with reversible layered to spinel and layered to DRX structural transitions upon Li (de)intercalation. By comparing oxides with similar configurational entropy but different enthalpy of mixing, we show that large configurational entropy, as calculated assuming an ideal mixing, cannot be used as sole criterion for designing enhanced intercalation materials, with transformation energies and non-ideal enthalpy and entropy of mixing offsetting the stabilization effect of configurational entropy. The fundamental insights gained in this work regarding the thermal and electrochemical behavior of high entropy layered materials constitute a crucial step towards the choice of synthetic conditions to control the complex interplay between thermodynamics and kinetics in stabilizing compositionally complex layered oxides. Configuration entropy ; Enthalpy ; Spinel ; Crystallization ; Electrochemistry ; Entropy (arrow of time) ; Transition metal ; Intercalation (chemistry) Thermal Expansion and Ionic Conductivity ; Advancements in Battery Materials ; Advanced Battery Materials and Technologies
Authors: Chiara Sabena | Federica Bravetti | Natsuki Miyauchi | Miho Nakafukasako | Yoshitaka Aoyama | Katsuo Asakura | Kiyotaka Konuma | Masahiro Hashimoto | Yusuke Nishiyama | Michele R. Chierotti
Source: Communications Chemistry (article, 2026-01-24)
Field: Materials Science — Materials Chemistry

An integrated workflow for the structure elucidation of nanocrystalline powders Structural characterization of powder materials, including those synthesized by mechanochemical methods, remains challenging due to the lack of single crystals suitable for X-ray diffraction. Microcrystal-Electron Diffraction (MicroED) enables structure determination from sub-micrometer crystallites but faces limitations, particularly in locating hydrogen atoms and distinguishing light atoms (C, N, O). We present a general workflow that integrates MicroED with high-resolution mass spectrometry, database mining, solution and solid-state NMR, and DFT-D/GIPAW calculations to resolve atomic structures of complex powders, even with unknown composition. The approach is demonstrated on a pyridoxine-N-acetyl-L-cysteine salt, a mechanochemically synthesized adduct for which large single crystals could not be obtained, and on N-formyl-methionyl-leucyl-phenylalanine (fMLF), a bacterial chemoattractant peptide. This strategy enables comprehensive structure resolution, including identification of molecular components, crystal packing, atom assignments and hydrogen positions. Its modularity and scalability make it suitable for a wide range of powder materials, e.g., pigments, pharmaceutical compounds, etc., especially when conventional crystallography fails. Nanocrystalline material ; Workflow ; Crystallite ; Powder diffraction ; Hydrogen ; Characterization (materials science) ; Crystal structure ; Scalability ; Atom (system on chip) X-ray Diffraction in Crystallography ; Crystallography and molecular interactions ; Advanced NMR Techniques and Applications
Authors: Isabela Jasper | Rebeca da Rocha Rodrigues | Joice Cardoso Florencio | Hannah Sauer | Bruna M. Hryniewicz | Márcio Vidotti
Source: Discover Sensors (article, 2026-03-31)
Field: Chemistry — Electrochemistry

Recent advances and emerging strategies of electrochemical sensors for pesticides and toxic metals detection One of the biggest environmental challenges of contemporary times is the increasing pollution of air, soil, and water by pesticides and hazardous metals. These contaminants persist in nature, accumulating through food chains, and endangering both ecosystems and human health. Large-scale environmental monitoring is restricted by the high cost, complex operation, and lack of portability of traditional analytical techniques, which are still the gold standard for accurate detection. In recent years, electrochemical sensors have emerged as a viable and powerful alternative. They combine sensitivity, selectivity and affordability with quick and on-site measurements. This review explores the main advances in electrochemical strategies for detecting pesticides and toxic metals, along with potentiometric, amperometric, voltammetric, and impedimetric approaches, as well as new hybrid systems that integrate optical and electrochemical detection. The impact of new materials, such as nanocarbons, metal and metal-oxide nanostructures, conducting polymers, and biofunctional interfaces are specifically highlighted. Combined, these innovations have enabled the creation of devices with ultra-low detection limits, high reproducibility, and the potential for real-time environmental monitoring. The review concludes by emphasizing how these technologies are advancing from laboratory research toward real-world applications, enabling faster, easier, and more sustainable pollutant detection for environmental preservation. Pesticide ; Electrochemistry ; Heavy metals ; Human health ; Pesticide residue Electrochemical Analysis and Applications ; Electrochemical sensors and biosensors ; Dye analysis and toxicity
Authors: L. Arnstein | J. Wetherell | R. Lawrence | P. J. Hasnip | M. J. P. Hodgson
Source: arXiv (Cornell University) (article, 2026-02-18)
Field: Materials Science — Materials Chemistry

Addressing Ill-conditioning in Density Functional Theory for Reliable Machine Learning In principle, machine learning (ML) can be used to obtain any electronic property of a many-body system from its electron density within density functional theory. However, some physical quantities are highly sensitive to small variations in the density. This 'ill-conditioning' limits the accuracy with which these quantities can be learned as density functionals from a fixed amount of data. We identify sources of ill-conditioning present in density functionals that belong to two ubiquitous classes: 1) Physical quantities that are globally gauge-dependent, meaning they change value if a constant shift is applied to the external potential -- for example, the total energy; 2) Functionals of the N-electron density that have an implicit dependence on the (N+1)-electron density, such as the fundamental gap. We demonstrate that widely used ML models exhibit orders-of-magnitude greater error when applied to these ill-conditioned density functionals compared to other functionals that fall into neither class, even when the global gauge is fixed to prevent constant shifts. Owing to an absence of ill-conditioning in potential functionals, we find that providing the external potential as input to the ML model leads to significantly improved predictions of quantities in these two classes. Property (philosophy) ; Constant (computer programming) ; Density functional theory ; Gauge (firearms) ; Value (mathematics) ; Meaning (existential) ; Density estimation ; Orbital-free density functional theory Machine Learning in Materials Science ; Quantum many-body systems ; Model Reduction and Neural Networks
Authors: Andrea Pianetti | Ilaria Venturino | Giulia Simoncini | Samim Sardar | Giuseppe Forte | Luisa D'urso | Giuseppe Maria Paternò | Chiara Bertarelli | Cosimo D'Andrea | Guglielmo Lanzani
Source: Photochemistry and Spectroscopy (article, 2026-01-28)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Optical Characterization of 3D Bio-Hybrid Actuators Bio-hybrid actuators (BHAs) integrate biological components, such as skeletal muscle cells, with synthetic materials to generate motion through external stimuli. Here, we study the use of light to remotely control 3D bio-hybrid actuators. Specifically, the employment of the amphiphilic azobenzene derivative Ziapin2 to modulate cell membrane capacitance and induce contraction has been proved to be effective for myotube in 2D planar substrates. Transitioning from 2D planar substrates to 3D scaffolds demands the full characterization of the interaction of light with the cell seeded scaffold. Scattering analysis, confocal microscopy, and time-resolved photoluminescence (TRPL) have been effectively used to investigate and model light interaction of these 3D structures. The application of these techniques allowed us to optimize sample preparation and quantitative study the behavior, in a non-destructive way, on this new class of biomaterials. This study aims at establishing a foundation for the characterization of scalable, optically controlled 3D bio-hybrid actuators with applications in soft robotics and implantable biomedical device. Molybdenum disulfide ; Raman scattering ; Raman spectroscopy ; Noble metal ; Density functional theory ; Molybdenum ; Phase (matter) ; Metal Gold and Silver Nanoparticles Synthesis and Applications ; 2D Materials and Applications ; Laser-Ablation Synthesis of Nanoparticles