jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Rajib Pramanik
Source: ChemistrySelect (article, 2026-01-30)
Field: Chemistry — Spectroscopy

Fluorescent Sensors for Hg <sup>2+</sup> Detection Using Biomolecular Recognition: Amino Acids, Peptides, Proteins, DNA, RNA, and Aptamers ABSTRACT Fluorescence‐based sensing has emerged as a leading method for detecting Hg 2+ because it is sensitive, selective, and allows real‐time monitoring. Building on our previous investigations into the design strategies and photophysical mechanisms of molecular probes for Hg 2+ detection, this review covers different fluorescence sensing strategies that use amino acids, peptides, proteins, DNA, RNA, and aptamers. Sensors based on amino acids such as histidine and cysteine use specific metal‐ligand interactions to modulate fluorescence. Protein‐based sensors detect Hg 2+ by changes in shape and natural fluorescence, while DNA, RNA, and aptamer probes use Thymine‐Hg 2+ ‐Thymine coordination and flexible structures. The review covers photophysical processes involved in probe design, such as Förster resonance energy transfer (FRET), aggregation‐induced emission (AIE), and chelation‐enhanced fluorescence (CHEF). Despite significant progress, challenges like selectivity in complex samples, photobleaching, and long‐term stability persist. Going forward, combining these sensors with nanomaterials, AI‐based analysis, and portable devices could bridge the gap between laboratory analysis and real‐world applications. This integration is expected to drive the development of the next generation of Hg 2+ biosensors for use in food quality monitoring, environmental analysis, medical diagnostics, intracellular sensing, and diverse industries, where mercury monitoring is critical for safety and compliance. Aptamer ; Förster resonance energy transfer ; Fluorescence ; Biosensor ; Histidine ; Mercury (programming language) Molecular Sensors and Ion Detection ; Advanced biosensing and bioanalysis techniques ; Luminescence and Fluorescent Materials
Authors: Abdulrahman Aljanaahi | Abdulla Aljanaahi | Noora Abdulkarim Ahli | Roudha Abdulla Alblooshi | Abdulla Yasin | Iltaf Shah
Source: Frontiers in Chemistry (article, 2026-03-11)
Field: Chemistry — Spectroscopy

Forensic classification of gunpowder and fireworks powders by ATR-FT-IR spectroscopy and chemometric modelling The results demonstrate that both the selection and sequence of spectral preprocessing steps significantly influence model performance. The proposed ATR-FT-IR chemometric workflow provides a rapid, non-destructive, and interpretable screening approach for forensic laboratories and establishes a benchmark methodology for differentiating complex energetic materials. Chemometrics ; Principal component analysis ; Gunpowder ; Partial least squares regression ; Pyrotechnics ; Linear discriminant analysis ; Pattern recognition (psychology) ; Multivariate statistics ; Propellant Mass Spectrometry Techniques and Applications ; Spectroscopy and Chemometric Analyses ; Forensic and Genetic Research
Authors: A Mukhopadhyay | S Sahoo
Source: Portugaliae electrochimica acta (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Surface Engineering of Construction Steel for Corrosion Protection - A Review Corrosion ; Surface engineering ; Surface (topology) ; Engineering design process Corrosion Behavior and Inhibition ; Concrete Corrosion and Durability ; Mechanical stress and fatigue analysis
Authors: Mateen Ur Rehman | Sheheryar Ahmad Khan | Bisma Azam | Jannat Bibi | Amna Bibi | Martha Baker | Nida Shabbir
Source: Futuristic Biotechnology (article, 2026-03-31)
Field: Materials Science — Materials Chemistry

High ColabFold Confidence Does Not Guarantee Catalytic-Site Accuracy in Bacillus subtilis PdxT AI-based protein structure predictors such as AlphaFold2 and ColabFold routinely generate models with high confidence scores for backbone geometry. However, whether these global metrics reliably capture catalytically competent active-site configurations in enzymes remains unclear. Objective: To evaluate whether a high-confidence ColabFold model of the glutaminase subunit PdxT from Bacillus subtilis accurately reproduces the geometry of its catalytic cysteine–histidine–glutamate triad. Methods: The amino acid sequence of B. subtilis PdxT (UniProt P37528) was submitted to ColabFold v1.5. Five models were generated with default settings, AMBER relaxation, and MMseqs2-based multiple sequence alignment. The top-ranked model was selected based on predicted Local Distance Difference Test (pLDDT) and predicted TM-score (pTM). Inter-residue distances between Cys118, His168, and Glu51 were measured from the predicted structure and compared with distance ranges (2.5–5.0 Å) reported for experimentally solved Class I glutaminase structures. Results: The top ColabFold model displayed high global confidence (mean pLDDT 96.4; pTM 0.929). The measured inter-residue distances were 10.36 Å (Cys118–His168) and 18.0 Å (His168–Glu51), exceeding the 2.5–5.0 Å range typically required for catalytic function. No experimental validation or additional computational analyses were performed. Conclusions: In this PdxT model, high global confidence metrics did not correspond to catalytically realistic active-site geometry. These findings suggest that AI-generated protein models intended for functional interpretation may require secondary validation focused on active-site architecture. Bacillus subtilis ; Sequence (biology) ; Confidence interval ; Range (aeronautics) ; Protein structure prediction ; Protein structure ; Structural alignment ; Protein subunit Enzyme Structure and Function ; Protein Structure and Dynamics ; Peptidase Inhibition and Analysis
Authors: Dong Xiang | Yiting Song | Jinshan Ai | Sheng Li
Source: Metals (article, 2026-02-13)
Field: Materials Science — Biomaterials

Enhancement of Mechanical Strength and Degradation Rate of Mg-5Al Alloy by Fe Addition via SPS Rapid Densification for Fracturing Applications With surging demand for oil and gas resources, staged fracturing is becoming extremely important, and fracturing material is the key factor in exploration. Recently developed Mg-Al alloys cannot simultaneously achieve high strength and rapid degradation, limiting their widespread application in the exploration. To address this issue, this study utilized the rapid densification technology of spark plasma sintering (SPS) to sinter Mg, Al, and Fe powders at a ratio of Mg-5Al-Fe (0, 2, 4, 6 wt.%) under a temperature of 510 °C and a pressure of 35 MPa for 800 s. And this study conducted investigations on the microstructure, mechanical strength and degradation rate of the alloy through scanning electron microscope, hardness and compression tests, as well as immersion experiments. The results indicated that SPS enabled rapid powders densification and grain refinement, and the addition of Fe particles formed a second-phase strengthening which could block dislocation, thereby increasing mechanical strength. The ultimate compressive strength (UCS) was increased from 189.37 ± 6.12 MPa for Mg-5Al to 421.21 ± 12.31 MPa for Mg-5Al-6Fe. Furthermore, the addition of Fe accelerated the degradation rate, with the Mg-5Al-6Fe alloys reaching 45.26 ± 2.6 mm/year. Meanwhile, the alloys also had a low density of 1.38 ± 0.027–1.53 ± 0.030 g/cm3, which could effectively reduce the pumping energy consumption of fracturing fluids. These characteristics met the core requirements of degradable fracturing balls, showing the great potential of Mg-5Al-Fe alloys for staged fracturing. Alloy ; Spark plasma sintering ; Compressive strength ; Sintering ; Core (optical fiber) ; Degradation (telecommunications) ; Compression (physics) ; Scanning electron microscope Magnesium Alloys: Properties and Applications ; Aluminum Alloys Composites Properties ; Metal Forming Simulation Techniques
Authors: Parthasarathi Pal | Yeong-Her Wang | Sanjay Kumar | Themis Prodromakis
Source:  (article, 2026-02-11)
Field: Materials Science — Materials Chemistry

Optoelectronic-driven van der Waals Ferroelectric Materials-based Memory Devices for Retinomorphic and In-sensory Hardware Two-dimensional (2D) ferroelectric materials have recently emerged as a promising class of atomically thin semiconductors capable of integrating sensing, memory, and computation within a single device. Their unique combination of spontaneous switchable polarization, strong light-matter coupling, and van der Waals (vdW) interface compatibility provides an ideal platform for next-generation optoelectronic vision sensors. Coupling ferroelectric polarization with photoresponse, 2D ferroelectric materials such as α-In2Se3, CuInP2S6 (CIPS), SnS, and WTe3 enable non-volatile modulation of photocarrier transport, facilitating adaptive visual perception analogous to the human retina. These 2D ferroelectric photonic devices demonstrate synaptic plasticity, short-term and long-term memory, and optical potentiation and depression characteristics under visible and near-infrared excitation. Integrating ferroelectricity into optoelectronic architectures addresses the von-Neumann bottleneck by enabling insensor computing, where data are sensed, stored, and processed locally, minimizing latency and energy consumption. This review provides a comprehensive overview of 2D ferroelectric materials and their device architectures in the memristive and memtransistors devices structures for optoelectronic vision sensors, highlighting their polarization mechanism, light-driven conductance modulation, and neuromorphic functionalities. Additionally, current challenges, such as scalability, polarization fatigue, and interface engineering, have also been extensively discussed together with heterostructure design and hybrid ferroelectric-semiconductor integration towards energy-efficient bio-inspired vision systems. Ferroelectricity ; van der Waals force ; Non-volatile memory ; Computation ; Class (philosophy) ; Random access memory ; Ferroelectric capacitor 2D Materials and Applications ; Advanced Sensor and Energy Harvesting Materials ; Ferroelectric and Negative Capacitance Devices
Authors: Tianxing Chen | Lihui Yang | Cong Liu | Tianlong Zhang | Shibo Chen | Xiaoyan Deng | Liang Sun
Source: Materials (article, 2026-03-18)
Field: Materials Science — Materials Chemistry

Atmospheric Corrosion Behavior of Q235 Steel Exposed to the Subtropical Marine Environment in the East China Sea for Two Years The corrosion behavior and mechanism of Q235 steel during a two-year exposure to the subtropical marine atmospheric environment on an offshore platform in the East China Sea were investigated in this study. Methods including corrosion weight loss measurement, macro/micro-morphological observation (using a digital camera, SEM, and 3D-CLSM), composition analysis (XRD and XPS), and electrochemical tests (EIS and Tafel polarization curves) were employed to systematically examine corrosion kinetics, rust layer evolution, and electrochemical performance. The results indicated that the corrosion rate of Q235 steel initially increased and subsequently decreased with prolonged exposure, with the atmospheric corrosivity reaching CX level as defined (according to the ISO 9223 standard). The corrosion products transitioned from an early-stage rust layer predominantly consisting of γ-FeOOH to a later-stage layer primarily composed of α-FeOOH and Fe<sub>3</sub>O<sub>4</sub>. XPS analyses revealed that both the α*/γ* ratio and the Fe(II)/Fe(III) ratio increased over time, demonstrating a progressive improvement in the protective properties of the rust layer. The polarization resistance of the rust layer gradually rose, while the corrosion current density declined significantly, further confirming the enhanced stability and protective performance of the rust layer following long-term exposure. Chloride ions accumulated at defects within the rust layer, inducing local acidification, which played a key role in promoting the initiation and propagation of pitting corrosion. This study elucidated the corrosion behavior and mechanism of Q235 steel in the marine atmospheric environment of the East China Sea. Despite the increase in exposure time from 6 to 24 months, during which the electrochemical stability of the rust layer enhanced over time, it failed to prevent the initiation and propagation of severe localized corrosion-an issue of critical importance for load-bearing structures. The findings provide important theoretical and data support for service-life assessment and corrosion protection design of offshore photovoltaic steel structures. Corrosion ; Tafel equation ; Rust (programming language) ; Polarization (electrochemistry) ; Subtropics ; Weathering steel ; Electrochemistry ; Pitting corrosion Corrosion Behavior and Inhibition ; Structural Integrity and Reliability Analysis ; Hydrogen embrittlement and corrosion behaviors in metals
Authors: Bing Xiao | Nan Li | Wenqian Kong | Rui Chu | Zhang, Hongyu | Guodong Meng | Kai Wu | Yonghong Cheng
Source: ArXiv.org (article, 2026-01-21)
Field: Materials Science — Materials Chemistry

FEcMD: A multi-physics and multi-scale computational program for dynamic coupling molecular dynamics simulations with transient electric field and heat conduction in metal nanostructures Field emission coupled with molecular dynamics simulation (FEcMD) software package is a computational tool for studying atomic structure evolution, structural deformation, phase transitions, recrystallization as well as electron emission characteristics of micro- and nano-protrusions and nanowires consisting of elemental metals or multi-component alloys by means of multi-physics and multi-scale methodology. Current implementations of molecular dynamics simulation coupled with multi-scale electrodynamics (ED) and heat conduction (HC) in FEcMD program are advanced mainly in the two aspects as follows. In electrodynamics, the FEcMD program incorporates the space charge interactions (space charge potential and exchange-correlation effects) in the self-consistent solved Poisson-Schrödinger equation with Wentzel-Kramers-Brillouin-Jeffreys (WKBJ) approximation to evaluate the field emission current density and the related resistive heating process more reliably for nanowires or nano-protrusions especially for nano-gaps between two metal electrodes. Meanwhile, the two-temperature heat conduction model is implemented in electrodynamics coupled with molecular dynamics simulations (ED-MD), providing more dedicated descriptions for the hierarchical electron-phonon two-channel heat conduction mechanism and the temperature evolutions of electron and phonon subsystems under the radiofrequency (RF) or pulse electric fields. Benchmark tests are performed for some key implementations in FEcMD software to validate the numerical results, and also to demonstrate the use of program to study the atomic structure evolution of metal nano-structures under electric field and heating processes. Thermal conduction ; Molecular dynamics ; Electric field ; Nanowire ; Coupling (piping) ; Electron ; Field (mathematics) ; Charge density Carbon Nanotubes in Composites ; Nanopore and Nanochannel Transport Studies ; Silicon Nanostructures and Photoluminescence
Authors: Shengchuan Hu | Kun Luo | Haochen Zhao | Yifei Xie | Xiuli Fu
Source: Moore and More (article, 2026-02-16)
Field: Materials Science — Materials Chemistry

Charge transport in carbon nanotube field-effect transistors: foundations for carbon-based nanoelectronics Abstract Carbon nanotube field-effect transistors (CNTFETs) have emerged as promising candidates to overcome the scaling limits of silicon (Si)-based devices, owing to their quasi-one-dimensional (1D) geometry, high carrier mobility, strong gate electrostatics, and compatibility with flexible platforms. To unlock their full application potential, a robust and predictive theoretical framework for carbon-based nanoelectronics is urgently needed. This review systematically analyzes the charge transport mechanisms in CNTFETs across multiple structural levels, from single tubes to aligned arrays and random network films, and elucidates how contact resistance, gate modulation, and channel morphology collectively govern device performance. Through comparison with current sub-5-nm node technologies, CNTFETs demonstrate remarkable potential in electrical performance, along with strong prospects for functional diversification and heterogeneous integration, positioning them as promising candidates for broad applications in the post-Moore era. Despite the encouraging progress achieved so far, significant challenges remain in standardized characterization, interface and contact engineering, and the development of dedicated electronic design automation (EDA) tools. Addressing these issues requires the co-development of advanced modeling tools, precise interface control, and system-level integration. This review provides a comprehensive foundation to guide the transition of CNTFETs from fundamental research toward scalable, next-generation electronic technologies. Nanoelectronics ; Carbon nanotube ; Carbon nanotube field-effect transistor ; Transistor ; Logic gate ; Electronics ; Field-effect transistor ; Node (physics) Carbon Nanotubes in Composites ; Advancements in Semiconductor Devices and Circuit Design ; Graphene research and applications
Authors: Tong Lin | Fengjiao Pan | Gaihua Ye | Sanjna Sukumaran | Cynthia Nnokwe | Ange Benise Niyikiza | William A. Smith | Stephen B. Bayne | Rui He | Zhifeng Ren | Hanyu Zhu
Source: ArXiv.org (article, 2026-03-11)
Field: Materials Science — Materials Chemistry

Exceptional Optical Phonon Coherence in Enriched Cubic Boron Arsenide via Suppression of Three-Phonon Scattering Cubic boron arsenide (BAs) is a promising semiconductor for next-generation electronics due to its outstanding ambipolar mobility and thermal conductivity, the latter of which is attributed to the suppression of three-phonon scattering. However, precisely accounting for different high-order anharmonic scattering processes is challenging from both theory and experiment, so that questions remain open regarding the ultimate limit of phonon lifetime and thermal conductivity in BAs. Here we show that this gap nearly eliminates three-phonon scattering for zone-center optical phonons in a wide temperature range, leading to a record-high, isotope purity-limited phonon coherence with a quality factor above $3.7\times 10^3$ for >98% enriched $^{11}$BAs below 100 K. We discriminate three decoherence mechanisms by their temperature-dependent contribution to the damping rate using high-resolution Raman and Fourier transform infrared spectroscopy. For the as-synthesized crystals, we find that defect scattering has negligible contributions to the linewidth of optical phonons in comparison to isotope scattering. These results provide critical insights into the intrinsic and extrinsic scattering mechanisms of optical phonons in BAs, motivating further studies to quantify anharmonic effects and realize superior phonon transport. Phonon ; Raman scattering ; Scattering ; Quantum decoherence ; Thermal conductivity ; Gallium arsenide ; Anharmonicity ; Phonon scattering ; Laser linewidth Thermal properties of materials ; Boron and Carbon Nanomaterials Research ; Advanced Thermoelectric Materials and Devices
Authors: Anonymous | Fengjiao Pan | Gaihua Ye | Sanjna Sukumaran | Cynthia Nnokwe | Ange Benise Niyikiza | William A. Smith | Stephen B. Bayne | Rui He | Zhifeng Ren | Hanyu Zhu
Source: Physical Review Letters (article, 2026-02-13)
Field: Materials Science — Materials Chemistry

Exceptional Optical Phonon Coherence in Enriched Cubic Boron Arsenide via Suppression of Three-Phonon Scattering Cubic boron arsenide (BAs) is a promising semiconductor for next-generation electronics due to its outstanding ambipolar mobility and thermal conductivity, the latter of which is attributed to the suppression of three-phonon scattering. However, precisely accounting for different high-order anharmonic scattering processes is challenging from both theory and experiment, so that questions remain open regarding the ultimate limit of phonon lifetime and thermal conductivity in BAs. Here we show that this gap nearly eliminates three-phonon scattering for zone-center optical phonons in a wide temperature range, leading to a record-high, isotope purity-limited phonon coherence with a quality factor above 3.7×10^{3} for >98% enriched ^{11}BAs below 100 K. We discriminate three decoherence mechanisms by their temperature-dependent contribution to the damping rate using high-resolution Raman and Fourier transform infrared spectroscopy. For the as-synthesized crystals, we find that defect scattering has negligible contributions to the linewidth of optical phonons in comparison to isotope scattering. These results provide critical insights into the intrinsic and extrinsic scattering mechanisms of optical phonons in BAs, motivating further studies to quantify anharmonic effects and realize superior phonon transport. Gallium arsenide ; Phonon ; Coherence (philosophical gambling strategy) ; Scattering ; Boron ; Arsenide ; Coherence length Thermal properties of materials ; Mechanical and Optical Resonators ; Terahertz technology and applications
Authors: Gianluca Gerardi | Christiane Alba-Simionesco | Manon Pépin | Anne Davaille
Source: Scientific Reports (article, 2026-03-27)
Field: Materials Science — Ceramics and Composites

Interplay between gelation and glass formation in silica nanoparticle colloids Silica-based colloids, like Ludox, are complex fluids with diverse applications in industry, geophysics, and biomedicine. These materials exhibit rich rheological behavior in response to external stimuli, including heating, drying, and shear. However, how such stimuli modulate the particle architecture underlying the material’s mechanical response remains poorly understood. Using numerical simulations, we show how drying-induced variations in effective pair potential and particle concentration drive a continuous transition from a percolated gel to a dynamically arrested glass. This evolution corresponds to distinct mechanical behaviors, establishing a robust link between microstructure and rheology. We further propose a scaling law for the diffusion coefficient that identifies the system’s percolation threshold, offering a means to experimentally control the sol-gel transition by tuning electrostatic interactions. Overall, our findings provide predictive insights that may apply to a broad class of colloidal dispersions governed by short-range attractive, long-range repulsive (SALR) interactions. Colloid ; Nanoparticle ; Colloidal particle ; Agrégation ; Polymer Glass properties and applications ; Mesoporous Materials and Catalysis ; Aerogels and thermal insulation