jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Yuliang Yuan | Jin Li | Yiting Zhu | Yan Qiao | Zhenye Kang | Zhitong Wang | Xinlong Tian | Hongwen Huang | Wenchuan Lai
Source: Angewandte Chemie (article, 2025-02-21)
Field: Chemistry — Electrochemistry

Water in Electrocatalysis Abstract Renewable electricity‐powered electrocatalysis technologies occupy a central position in clean energy conversion and the pursuit of a net‐zero carbon emission future. Water can serve multiple roles in electrocatalytic reactions, for instance, as a reaction medium, reactant, modifier, promoter, etc. This significantly influences the mass transport, active site, intermediate adsorption and reaction kinetics, ultimately determining the electrocatalytic performance (e.g., activity, selectivity, and stability) as well as device efficiency. As the heart location where electrocatalytic reactions occur, the typical electrical‐double layer is established at a water‐electrode interface. Therefore, the comprehension and regulation of water are crucial topics in electrocatalysis, which encourages us to organize this review. We begin with the fundamental understanding on structure of water and its behavior under electrochemical conditions. Subsequently, we delve into the “water effect” by elucidating specific functions of water in electrocatalysis. Recent advances in manipulating water to enhance electrocatalytic efficiency of representative reactions such as hydrogen evolution/oxidation, oxygen evolution/reduction, CO 2 reduction, N 2 reduction and organic electrosynthesis, are also highlighted. We finally discuss the remaining challenges and future opportunities in this field. Electrocatalyst ; Chemistry ; Materials science ; Electrochemistry ; Physical chemistry Electrochemical Analysis and Applications ; Electrocatalysts for Energy Conversion ; Fuel Cells and Related Materials
Authors: Harold Grosjean | Kate K. Fieseler | Rubén Sánchez-García | Warren Thompson | Charlotte M. Deane | F. von Delft | Philip C. Biggin
Source: ChemRxiv (preprint, 2025-05-28)
Field: Materials Science — Materials Chemistry

Structure-Activity-Relationships can be directly extracted from high-throughput crystallographic evaluation of fragment elaborations in crude reaction mixtures Fragment hits serve as starting points for lead-like compound development. A common approach to advancing from fragments is to build structure-activity relationships (SARs) from close analogues. One strategy involves performing automated chemistry around fragment hits and evaluating resulting crude reaction mixtures (CRMs) of analogues in assays, bypassing costly purification. However, these purification-agnostic workflows are often perceived as noisy, and therefore typically involve additional hit resynthesis for confirmation, potentially discarding false negatives and reducing SAR dataset size. High-throughput (HT) X-ray crystallography has the potential to address these issues by unambiguously resolving hits directly from 100s–1000s of CRMs. However, no systematic analytics exist for extracting SAR models from HT crystallographic evaluation of CRMs. We demonstrate that crystallographic SAR (xSAR) can be extracted from CRMs evaluated via HT X-ray crystallography. We present here a simple rule-based ligand scoring scheme that identifies conserved chemical features linked to binding and non-binding observations in crystallography. Applied to a large-scale crystallographic dataset of 957 fragment elaborations in CRMs targeting PHIP(2), a therapeutically relevant bromodomain, our xSAR model demonstrated effectiveness in two proof-of-concept experiments. First, it recovered 26 missed binders in the initial dataset, doubling the hit rate and denoising the dataset. Second, it enabled a prospective virtual screen, also leveraging previously resolved cocrystal structures, that identified novel hits with informative chemistries, achieving up to a 10-fold binding affinity improvement over the repurified hit from the initial CRM evaluation. This work establishes a proof-of-concept that xSAR models can be directly extracted from large-scale crystallographic readouts of CRMs, offering a valuable methodology to build SAR models and accelerate design-make-test iterations without requiring CRM hit resynthesis and confirmation. This invites future work to utilise advanced analytics and modelling techniques to further strengthen purification-agnostic workflows. Fragment (logic) ; Throughput ; Crystallography ; Chemistry ; Computational biology ; Computer science ; Biology ; Algorithm ; Operating system Crystallization and Solubility Studies ; Computational Drug Discovery Methods ; Molecular spectroscopy and chirality
Authors: Ewelina Kowalewska | Gisya Abdi | Andrzej Sławek | Marlena Gryl | Konrad Szaciłowski
Source: Advanced Intelligent Discovery (article, 2025-08-27)
Field: Materials Science — Materials Chemistry

Structure and Spectroscopic Characterisation of Phenanthroline‐Based Iodobismuthate(III) Complexes Utilised for Raw Acoustic Signal Classification Memristors are promising candidates for neuromorphic systems due to their ability to mimic synaptic behaviour, which is a key feature for the combination of memory and information processing in a single device. In this study, we report the synthesis and characterisation of a series of phenanthroline‐based iodobismuthate(III) complexes with varying cations, such as tetrabutylammonium, tetramethylammonium, and trimethylsulfonium. We have investigated the influence of steric effects on the optical and electrical properties of the compounds. Sandwiched thin layers as memristive devices show analogue, voltage‐dependent potentiation and depression, supporting their synaptic functionality. Along with the decrease in the cation size, the homogeneity of the thin layers on the ITO/glasses and stability of the device were improved. It is noteworthy that devices implemented as a time‐delayed reservoir in the circuit are capable of raw signal classification, successfully classifying environmental signals without any pre‐ or post‐processing steps. These findings advance the design of functional materials for real‐time hardware‐level signal classification, marking a step towards integrated neuromorphic architectures. Phenanthroline ; SIGNAL (programming language) ; Raw data ; Mineralogy ; Computer science ; Chemistry ; Crystallography Solid-state spectroscopy and crystallography ; Electron Spin Resonance Studies ; Luminescence and Fluorescent Materials
Authors: Mohamed Adil Mahraz | Rajae Salim | El Hassania Loukili | Abdelouahid Laftouhi | Salima Haddou | Amal Elrherabi | Mohamed Bouhrim | Rashed N. Herqash | Abdelaaty A. Shahat | Bruno Eto | B. Hammouti | Zakia Rais | Mustapha Taleb
Source: Open Life Sciences (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

<i>Ephedra fragilis</i> plant extract: A groundbreaking corrosion inhibitor for mild steel in acidic environments – electrochemical, EDX, DFT, and Monte Carlo studies The present study introduces an innovative approach to sustainable corrosion inhibition by utilizing the aerial parts of <i>Ephedra fragilis</i> (EF) as a natural inhibitor for steel in hydrochloric acid solutions. Unlike conventional synthetic inhibitors, EF extracts offer an eco-friendly and renewable alternative, emphasizing their potential for industrial applications. Both water and ethanolic extracts were evaluated, and their bioactive compounds were identified using high-performance liquid chromatography. The ethanolic extract was rich in <i>p-coumaric acid</i>, <i>sinapic acid</i>, and <i>hydrated catechin</i>, while the aqueous extract predominantly contained <i>catechin</i>, <i>gallic acid</i>, and <i>3-hydroxybenzoic acid</i>. Electrochemical techniques, including open circuit potential, electrochemical impedance spectroscopy, and potentiodynamic polarization, demonstrated remarkable corrosion inhibition efficiency, reaching up to 97%. The extracts exhibited mixed-type inhibition behavior, with efficiency improving as the concentration increased. Specifically, inhibition efficiencies of 96.13 and 96.84% were achieved using the Tafel method, highlighting the superior performance of EF extracts compared to many synthetic counterparts. Furthermore, scanning electron microscopy revealed the formation of a dense, protective organic layer on the steel surface, which underpins the high inhibition efficiency. This study not only validates the use of EF as an efficient, sustainable corrosion inhibitor but also opens new avenues for the integration of plant-based inhibitors into industrial practices, providing a long-term, eco-friendly solution to steel corrosion challenges. Monte Carlo method ; Corrosion ; Electrochemistry ; Materials science ; Metallurgy ; Chemistry ; Mathematics ; Electrode ; Physical chemistry Corrosion Behavior and Inhibition ; Concrete Corrosion and Durability ; Hydrogen embrittlement and corrosion behaviors in metals
Authors: Ying Dou | Kōji Shimizu | Jesús Carrete | Hiroshi Fujioka | Satoshi Watanabe
Source: Physical Review Materials (article, 2025-03-06)
Field: Materials Science — Materials Chemistry

Machine-learning potential for phonon transport in AlN with defects in multiple charge states Understanding phonon transport properties in defect-laden AlN is important for their device applications. Here, we construct a machine-learning potential to describe phonon transport with accuracy in pristine and defect-laden AlN, following the template of Behler-Parrinello-type neural network potentials (NNPs) but extending them to consider multiple charge states of defects. The high accuracy of our NNP in predicting second- and third-order interatomic force constants is demonstrated through calculations of phonon bands, three-phonon anharmonic, phonon-isotope and phonon-defect scattering rates, and thermal conductivities. In particular, our NNP accurately describes the difference in phonon-related properties among various native defects and among different charge states of the defects. They reveal that the phonon-defect scattering rates induced by <a:math xmlns:a="http://www.w3.org/1998/Math/MathML"><a:msubsup><a:mi mathvariant="normal">V</a:mi><a:mrow><a:mi mathvariant="normal">N</a:mi></a:mrow><a:mrow><a:mn>3</a:mn><a:mo>+</a:mo></a:mrow></a:msubsup></a:math> are the largest, followed by <d:math xmlns:d="http://www.w3.org/1998/Math/MathML"><d:msubsup><d:mi mathvariant="normal">V</d:mi><d:mrow><d:mi>Al</d:mi></d:mrow><d:mrow><d:mn>3</d:mn><d:mo>−</d:mo></d:mrow></d:msubsup></d:math>, and that <f:math xmlns:f="http://www.w3.org/1998/Math/MathML"><f:msubsup><f:mi mathvariant="normal">V</f:mi><f:mrow><f:mi mathvariant="normal">N</f:mi></f:mrow><f:mrow><f:mn>1</f:mn><f:mo>+</f:mo></f:mrow></f:msubsup></f:math> is the least effective scatterer. This is further confirmed by the magnitude of the respective depressions of the thermal conductivity of AlN. Our findings reveal the significance of the contribution from structural distortions induced by defects to the elastic scattering rates. The present work shows the usefulness of our NNP scheme to cost-efficiently study phonon transport in partially disordered crystalline phases containing charged defects. Materials science ; Phonon ; Charge (physics) ; Condensed matter physics ; Engineering physics ; Optoelectronics ; Chemical physics ; Quantum mechanics Machine Learning in Materials Science ; Thermal properties of materials ; Advancements in Semiconductor Devices and Circuit Design
Authors: Chen Lian | Wei Xie | Huanjie Fang | Wenqian Wang | Jianhao Yu | Jicheng Li | Xiaodong He
Source: Materials (article, 2025-05-08)
Field: Materials Science — Metals and Alloys

Effect of Cr:Al Ratio on Corrosion Mechanism of Ni-Cr-Mo-Al Alloys in 3.5 wt.% NaCl Solution: Microstructure and Electrochemical and Passive Characteristics In this study, the microstructure and electrochemical and passive characteristics of NiCr<sub>25.2-x</sub>MoAl<sub>x</sub> (x = 0, 1.25, 2.5, and 5 mol.%) alloys were investigated. The results show that Ni-Cr-Mo-Al alloys with varying Cr:Al ratios both had a single FCC structure without any second structure precipitates, and decreases in dislocation density and grain size were observed as the Al content in NiCrMoAl alloys increased. It was found from the electrochemical results that the NiCr<sub>23.95</sub>MoAl<sub>1.25</sub> alloys had the maximum radius for a semicircle and the lowest <i>I</i><sub>corr</sub>, indicating an enhanced anti-corrosion performance (R<sub>ct</sub>: 8.08 ± 0.368 × 10<sup>5</sup> Ω cm<sup>2</sup>, <i>I</i><sub>corr</sub>: 1.05 ± 0.003 × 10<sup>-7</sup> A/cm<sup>2</sup>). In this study, it was found that the anti-corrosion performance of the alloys had an approximate connection to the composition and density of passive films. Denser and more stable microstructures in NiCr<sub>23.95</sub>MoAl<sub>1.25</sub> alloys were further proven by potentiostatic polarization tests and Mott-Schottky experiments, showing a lower stable current density and acceptor density (N<sub>A</sub>: 9.79 ± 0.4 × 10<sup>-20</sup> cm<sup>-3</sup>). In addition, the results of XPS show that the Al<sub>1.25</sub> specimen had the highest Cr<sub>2</sub>O<sub>3</sub> in the passive film's content among the NiCrMoAl alloys. Cr<sub>2</sub>O<sub>3</sub> was the main component, suggesting an enhanced protective influence of passive film. The present study can offer guidance for the application of nickel-based alloys with high anti-corrosion resistance in marine environments. Microstructure ; Materials science ; Corrosion ; Electrochemistry ; Metallurgy ; Polarization (electrochemistry) ; X-ray photoelectron spectroscopy ; Grain size ; Nickel ; Current density ; Chemical engineering ; Electrode ; Physical chemistry ; Chemistry Hydrogen embrittlement and corrosion behaviors in metals ; Corrosion Behavior and Inhibition ; High-Temperature Coating Behaviors
Authors: Huijie Wang | LingLing Shang | Baiyu Wang | Xiaoying Sun | Bo Li
Source: Chemical Communications (review, 2025-01-01)
Field: Materials Science — Materials Chemistry

Current status and perspective of metal-free materials as catalysts in acetylene hydrochlorination: active site, dopant, and mechanism Acetylene hydrochlorination is one of the main catalytic routes for vinyl chloride monomer (VCM) production, in particular for coal-rich regions, with mercury or noble metal chlorides as conventional catalysts. In recent years, there is a fast-growing transition from metal-based catalysts to metal-free materials for acetylene hydrochlorination because of strict environmental regulation and strong motivation for sustainable development, and this trend is clearly exemplified in a series of studies on carbon, boron nitride, graphitic carbon nitride, and ionic liquids, which garnered significant interest as catalysts in acetylene hydrochlorination. In this review, the current status and development of these metal-free catalysts are summarized with a focus on the nature of active sites, doping effects, reaction mechanism, and optimization methods, in order to provide a timely account. For carbon materials, the essential role of nitrogen dopants in catalytic performance is elaborated and possible active nitrogen species are explored, and the dual dopant strategy is discussed in the frame of synergetic effects which could further boost the activity and stability. For the other metal-free materials, they exhibited a different pattern regarding reactant adsorption and reaction mechanism from the carbon catalysts, in particular a dual-site mechanism is found due to the balanced adsorption between HCl and C<sub>2</sub>H<sub>2</sub>. For each metal-free material, a short discussion is provided at the end of the section to shed light on the unique property which uncovered the difference from not only conventional metal catalysts but also the other metal-free materials. In the end, the key issues preventing the further improvements of metal-free catalysts and the practical way to replace metal catalysts are discussed. Overall, the current work paves the way for the future development of metal-free catalysts for acetylene hydrochlorination. Vinyl chloride ; Acetylene ; Catalysis ; Monomer ; Noble metal ; Mercury (programming language) ; Dopant ; Metal ; Chemistry ; Chloride ; Active site ; Chlorinated solvents ; Photochemistry ; Materials science ; Inorganic chemistry ; Organic chemistry ; Doping ; Contamination ; Copolymer Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions
Authors: Sara León-Ecay | K. Insausti | Ainara López-Maestresalas | N. Prieto
Source: Meat Science (review, 2025-06-19)
Field: Chemistry — Analytical Chemistry

Non-destructive spectroscopy-based technologies for meat and meat product discrimination - A review Food science ; Meat packing industry ; Product (mathematics) ; Business ; Environmental science ; Chemistry ; Mathematics Spectroscopy and Chemometric Analyses ; Identification and Quantification in Food ; Advanced Chemical Sensor Technologies
Authors: Evana Sultana | Muhammad Shamim Al Mamun
Source: RSC Advances (review, 2025-01-01)
Field: Materials Science — Materials Chemistry

Golden eyes on pollutants: colorimetric detection of emerging contaminants with AuNPs Emerging contaminants (ECs), including pharmaceuticals, endocrine disruptors, heavy metals, and per- and polyfluoroalkyl substances (PFAS), are becoming increasingly crucial to identify because of their toxicity, persistence, and resistance to traditional water treatment techniques. Even if they are accurate, traditional analytical methods are frequently costly, time-consuming, and instrumentally complex. With its ease of use, quick visual reaction, high sensitivity, and affordability, colorimetric sensing based on gold nanoparticles (AuNPs) has become a viable substitute in this regard for on-site EC monitoring. The synthesis, functionalization, and use of AuNPs for the colorimetric detection of new pollutants have advanced recently, as this review illustrates. Because of their special localized surface plasmon resonance (LSPR) characteristics, AuNPs can interact with target analytes to produce noticeable color changes. We talk about different synthesis techniques, such as the reduction of citrate and borohydride, and how they affect the optical characteristics and particle shape. Additionally, we investigate functionalization techniques that provide selectivity toward ECs using thiol ligands, DNA aptamers, polymers, and chelating agents. A thorough analysis is conducted of colorimetric detection techniques, encompassing both aggregation-based and non-aggregation-based systems. Detecting ions (cation, anion), pesticides, metals (heavy metals, alkali and alkaline earth metals, coinage metals, rare-earth metals), food (formalin, melamine, rhodamine dye, <i>etc.</i>), pathogens, mycotoxins, oligonucleotides (DNA, nucleic acids, protein, <i>etc.</i>), glucose, and drugs (antibiotics, allergens, <i>etc.</i>) has been examined in this review. Lastly, we discuss present issues such as probe stability and matrix interference and suggest future paths for the development of portable and field-deployable sensors. Analyte ; Colloidal gold ; Surface plasmon resonance ; Chelation ; Rhodamine ; Contamination ; Rhodamine B ; Nanoparticle Advanced Nanomaterials in Catalysis ; Biosensors and Analytical Detection ; Advanced biosensing and bioanalysis techniques
Authors: P. Vairavel | Palak Sharma | Y N Tiwari | A. Santhana Krishna Kumar | Ganeshraja Ayyakannu Sundaram
Source: ChemEngineering (article, 2025-04-11)
Field: Chemistry — Analytical Chemistry

Recycling of Walnut Shell Biomass for Adsorptive Removal of Hazardous Dye Alizarin Red from Aqueous Solutions Using Magnetic Nanocomposite: Process Optimization, Kinetic, Isotherm, and Thermodynamic Investigation Dye wastewater poses significant risks to human health and aquatic ecosystems, necessitating efficient remediation strategies. This study developed a magnetic Fe2O3 nanocomposite (MNC) derived from phosphoric acid-treated walnut shell biomass carbon to remove Alizarin red S (AR) dye from polluted water. Characterization techniques confirmed the nanocomposite’s mesoporous structure, superparamagnetic properties (61.5 emu/g), and high crystallinity. Optimization using Response Surface Methodology (RSM) revealed a maximum adsorption efficiency of 94.04% under the following optimal conditions: A pH of 2, AR dye concentration of 85 mg/L, adsorbent dose of 1.5 g/L, and particle size of 448.1 nm. Adsorption followed pseudo-second-order (PSO) kinetics (R2 = 0.9999) and Langmuir isotherm models (R2 = 0.9983), with thermodynamic studies indicating spontaneous and endothermic chemisorption. The intra-particle diffusion model, Bangham, and Boyd plots describe the adsorption process, and external boundary layer diffusion of AR dye molecules in the aqueous phase limits the adsorbate removal rate. Regeneration tests demonstrated reusability over three cycles, with a desorption efficiency of 50.52% using 30 mM HCl. The MNC exhibited a maximum adsorption capacity (Qmax) of 115.35 mg/g, outperforming other adsorbents, making it an efficient and sustainable alternative solution for AR dye removal from water bodies. Aqueous solution ; ALIZARIN RED ; Nanocomposite ; Biomass (ecology) ; Shell (structure) ; Chemical engineering ; Process (computing) ; Hazardous waste ; Materials science ; Chemistry ; Waste management ; Composite material ; Organic chemistry ; Engineering ; Computer science Petroleum Processing and Analysis ; Extraction and Separation Processes ; Adsorption and biosorption for pollutant removal
Authors: Jingwei Wang | Xuejun Zheng | Long Xie | Zhenhua Xiang | Wenyuan He
Source: Inorganics (article, 2025-06-13)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Mo-Dopant-Enhanced Energy Storage Performance of VS2 Microflowers as Electrode Materials for Supercapacitors It is found that Mo doping can enhance the supercapacitor performance of VS2 microflowers. The X-ray diffraction combined with energy dispersive X-ray, X-ray photoelectron spectroscopy, and Raman spectra results verify the successful doping of Mo atoms into the VS2 matrix. As the electrode material of supercapacitors, the Mo-doped VS2 performs better electrochemical performance than pristine VS2, achieving the specific capacitance of 170 F g−1 at 0.5 A g−1 and 389.5 F g−1 at 5 mV s−1. Furthermore, the symmetric supercapacitor based on the Mo-doped VS2 exhibits good stability and ideal rate capability. The enhanced capability is presumably ascribed to the more accessible active sites and faster electrons/ions diffusion kinetics, which are caused by the increased specific surface area, expanded interlayer spacing, and improved conductivity after Mo doping. This strategy can also be extended to strengthen the capacitive properties of other transition metal dichalcogenides for advanced energy storage devices. Supercapacitor ; Dopant ; Materials science ; Energy storage ; Electrode ; Nanotechnology ; Optoelectronics ; Engineering physics ; Chemical engineering ; Doping ; Capacitance ; Chemistry ; Engineering ; Physics ; Physical chemistry Supercapacitor Materials and Fabrication ; Electrocatalysts for Energy Conversion ; Advanced battery technologies research