jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Takumi Ono | Tarojiro Matsumura | Kiwamu Sue | Satoru Takeshita
Source: Materials Horizons (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

A data-driven approach for the modeling of a ball-milled dispersion of BaTiO <sub>3</sub> nanoparticles Wet-state ball milling of ceramic nanoparticles is analyzed by machine learning and machine-learning-assisted model formulation. A linear model formula is constructed from the high-impact input features revealed in the machine learning. The formula explains the relation between the ball-milling conditions and hydrodynamic size with less precision but better analytical processability compared to the original machine learning. Ceramic ; Nanoparticle ; Dispersion (optics) ; Ball mill ; Ball (mathematics) Machine Learning in Materials Science ; Block Copolymer Self-Assembly ; Electrophoretic Deposition in Materials Science
Authors: Wei Xu | Wen Luo | X. Liu | Zhihao Zhu | Zhimin Hou | M. J. Wu | Zhanlei Han | Ting Wang | Kai Wu | Huan Liu | Bin Wang | Huizi Li | Yanyan Fu | QingGuo He | Zhiqian Guo | Jiangong Cheng
Source: Aggregate (article, 2026-01-01)
Field: Chemistry — Spectroscopy

Artificial Super‐Receptor Interface Mimic and Exceed Protein Functionality ABSTRACT Active sites in proteins account for a small proportion but are crucial for their enhanced binding affinity and specificity, making related biomimetic structures a research hotspot. However, current structures greatly depended on rigid inorganic frameworks for high‐certainty assembly, which introduced interfering inorganic groups and interactions not present in proteins. To address this, we utilized organic crystal rigidity to achieve high‐certainty assembly conformations. Thus periodic active sites at crystal interface can be precisely assembled by pure organic units. Our three‐step strategy for designing artificial super‐receptors includes: (1) Learning active site model from proteins; (2) Imitating active sites in crystal cell unit; (3) Exceeding natural performance with periodic active sites at the crystal interface. Practically, by mimicking the human dopamine transporter (amphetamine drug receptor), our artificial super‐receptor acted as super‐sensor. It achieved a limit of detection down to 480 pM, 64,580 times lower than the natural receptor. It also showed revolutionary broad‐spectrum specificity for amphetamine drugs, including chiral methamphetamine, ecstasy, and even potential novel amphetamine derivative illicit drugs, allowing active preventing detection for the drug abuse problem. The customized designing strategy was also validated by high dopamine sensitivity (2.8 nM) and selectivity of d‐DAT inspired PySO 3 H artificial super‐receptor. Such strategy can be further extended to other functional proteins for various super‐performance, from sensor, catalyst, medicine, agriculture to therapeutic applications, etc. Active site ; Active ingredient ; Selectivity ; Target protein ; Crystal (programming language) ; Binding site ; Interface (matter) Molecular Sensors and Ion Detection ; Supramolecular Chemistry and Complexes ; Supramolecular Self-Assembly in Materials
Authors: Wenli Yuan | Jiayong Huang | Jianqiang Feng | Shengheng Yan | Lina Dong | Yangyang Song | Zikuan Wang | Xiaoyun Xiao | Lanteng Wang | Jiahai Zhou | Sason Shaik | Binju Wang
Source: ChemRxiv (article, 2026-03-19)
Field: Chemistry — Inorganic Chemistry

Metal Coordination Dynamics Governs Selective Halogenation in α-KG/Fe-dependent SyrB2 α-ketoglutarate (α-KG)-dependent non-heme iron enzymes catalyze a diverse array of oxidative transformations essential for natural product biosynthesis. However, the mechanism by which the α-KG/Fe -dependent halogenase SyrB2 achieves selective halogenation while circumventing the thermodynamically favored hydroxylation pathway remains a subject of intense debate. In this study, we elucidate the halogenation mechanism catalyzed by SyrB2 through extensive computational and crystallographic investigations. Notably, we identify a previously unrecognized α-KG binding mode. Furthermore, our work reveals that the coordination dynamics of the iron center plays a pivotal role in controlling selective C−H bond activation and chlorination in SyrB2. The proposed mechanistic model is supported by multiple experimental observations, including Mössbauer, nuclear resonance vibrational, and 2H-HYSCORE spectroscopies, alongside kinetic analysis of reactions with various substrates. These findings underscore the central role of metal coordination dynamics in enabling non-hydroxylative reactivity among α-KG/Fe-dependent enzymes, and provide valuable insights for engineering α-KG-dependent oxygenases for C−H halogenation. Halogenation ; Hydroxylation ; Reactivity (psychology) ; Catalysis ; Molecular dynamics ; Mechanism (biology) ; Metal ; Natural product ; Reaction mechanism Metal-Catalyzed Oxygenation Mechanisms ; Metalloenzymes and iron-sulfur proteins ; Microbial metabolism and enzyme function
Authors: Haolin Liu | Jingwei Xu | Yifan Shen | Shi Cheng | Yangyang Sun | Chendong Shuang | Yan Li
Source: Polymers (article, 2026-01-31)
Field: Chemistry — Spectroscopy

Preparation and Research Progress of Polymer-Based Anion Exchange Chromatography Stationary Phases Ion chromatography (IC) serves as a pivotal technique in trace ion analysis, and the separation performance of IC is largely determined by the properties of stationary phases. In contrast to silica-based matrices, polymer-based stationary phases have garnered significant interest owing to their outstanding pH stability and mechanical robustness. However, unmodified polymer matrices usually lack necessary ion exchange functions and selectivity; therefore, precise functional modification is the key to improving their chromatographic separation performance. This paper provides a systematic overview of recent advances in the synthesis and functional modification of polymer-based anion exchange chromatography stationary phases over the past few years. Firstly, the types and characteristics of polymer matrices commonly used for functional modification are summarized; secondly, the origin and improvement of common synthesis methods such as microporous membrane emulsification, droplet microfluidics, suspension polymerization, emulsion polymerization, soap-free emulsion polymerization, precipitation polymerization, dispersion polymerization, and seed swelling are introduced according to the molding methods of polymer matrices; furthermore, the principles, characteristics, and development status of mainstream functionalization strategies, including chemical derivatization, surface grafting, latex agglomeration, and hyperbranching, are emphasized. Finally, the existing challenges and prospective development trends in this field are discussed and outlooked, with the purpose of offering insights for the targeted design and practical application of high-performance polymer-based anion exchange chromatography stationary phases. Surface modification ; Ion chromatography ; Ion exchange ; Microporous material ; Polymer ; Emulsion ; Precipitation ; Ion ; Dispersion (optics) Analytical Chemistry and Chromatography ; Protein purification and stability ; Chromatography in Natural Products
Authors: Yancai Sun | Wenzhong Deng | Haoran Wang | Ranran Jian | Wenjuan Bai | Dianming Chu | Peiwu Hou | Yan He
Source: Polymers (article, 2026-02-28)
Field: Materials Science — Polymers and Plastics

Machine-Learning-Assisted Viscoelastic Characterization of PC/ABS Blends via Multi-Frequency Dynamic Mechanical Analysis This study combines multi-frequency dynamic mechanical analysis (DMA) with machine learning (ML) to characterize and predict the viscoelastic properties of a commercial polycarbonate/acrylonitrile-butadiene-styrene (PC/ABS) blend. DMA temperature sweeps at four frequencies (1-10 Hz) in single cantilever mode yielded a glass transition range of 115.8-123.2 °C (E″ peak), frequency sensitivity of 7.18 °C/decade, and an apparent activation energy of 335±85 kJ mol-1. Time-temperature superposition master curves were parameterized with a six-term Prony series (R2=0.998). Four data-driven models (RF, XGB, SVR, MLP) and a physics-informed NeuralWLF model were evaluated through a hierarchical validation framework. Temperature-blocked CV ranked MLP (R2¯=0.989) above RF (0.950) for interpolation; LOFO validation revealed that NeuralWLF achieved the best cross-frequency generalization (R2>0.92 for all targets) with interpretable WLF parameters (C1≈12.2, C2≈51.7 °C). A systematic block size sweep (5-30 °C) revealed a validation inflation effect in which MLP tanδR2 dropped from 0.986 to 0.592 as the gap-to-FWHM ratio increased from 0.5 to 3.1, establishing the gap/FWHM ratio as a quantitative validation stringency criterion. A physics-data crossover was identified at gap/FWHM ≈2: beyond this threshold, NeuralWLF outperformed all data-driven models in tanδ prediction by up to +0.300 in R2, while curriculum learning (freezing the WLF layer for 300 epochs) further improved the most stringent 30 °C validation from R2=0.660 to 0.731. The integrated framework demonstrates that honest evaluation of DMA-ML models requires validation gaps exceeding the characteristic feature width and introduces a quantifiable physics-data crossover criterion for selecting between data-driven and physics-informed architectures. Viscoelasticity ; Crossover ; Superposition principle ; Sensitivity (control systems) ; Dynamic mechanical analysis ; Generalization ; Feature (linguistics) ; Characterization (materials science) ; Parametric statistics ; Range (aeronautics) Polymer crystallization and properties ; Machine Learning in Materials Science ; Material Dynamics and Properties
Authors: Rachel H. Bianculli | Connor M. B. Gallagher | Zhen Shi | Rhone B. Jenkins | Timothy D. Ermolaev | Michael D. Schulz
Source: Polymer Chemistry (article, 2026-01-01)
Field: Chemistry — Organic Chemistry

A divergent synthetic route to functional copolymer libraries <i>via</i> modular polymers Here, we developed a post-polymerization modification approach that enables tunable functionalization of activated-ester polymers to yield structurally consistent copolymers. Surface modification ; Polymer ; Copolymer ; Yield (engineering) ; Modular design Advanced Polymer Synthesis and Characterization ; Chemical Synthesis and Analysis ; Synthesis and Properties of Aromatic Compounds
Authors: Jiakun Sun | Hengbo Yin | Yan Li | Lihan Zhang | Yucun Zhou | Jun A. Zhang | Liangfei Xu | Jianqiu Li | Dongsheng Ren | Languang Lu | Minggao Ouyang | Xinfang Zhang | Manling Sui | Pengfei Yan
Source: Small (article, 2026-02-05)
Field: Materials Science — Materials Chemistry

High Temperature Ni‐Diffusion Plaguing Ionic Conductivity of Solid Oxide Cell At the operating temperature (∼750°C) of solid oxide cells (SOCs), Ni diffusion has been revealed to cause aging degradations on catalytic performance, electronic conductivity, and mechanical failures. This work discloses that Ni diffusion during the high-temperature (∼1400°C) SOC fabrication process can severely decrease the oxide ion conductivity due to Ni segregation (up to ∼7 at.%) at the YSZ (yttria-stabilized zirconia) grain boundaries (GBs). Combining electrochemical tests and advanced electron microscopy, we reveal that higher Ni enrichment leads to thicker space charge layer and higher space charge potential, which generates a significant GB blocking effect for oxide ion diffusion. We have quantitatively estimated the ionic conductivity drop induced by Ni segregation at the operation temperature range. Utilizing the ultrafast high-temperature sintering technique, we successfully mitigate Ni segregation at GBs, which can double the ionic conductivity at 700°C. This work not only clarifies that Ni segregation at YSZ GBs can significantly plague the ionic conductivity but also demonstrates that mitigating Ni segregation at YSZ GBs is a new avenue to reduce the cell's ohmic resistance and boost the SOC performance. Ionic conductivity ; Conductivity ; Oxide ; Yttria-stabilized zirconia ; Ohmic contact ; Diffusion ; Grain boundary ; Space charge ; Sintering Advancements in Solid Oxide Fuel Cells ; High-Temperature Coating Behaviors ; Molten salt chemistry and electrochemical processes
Authors: Hamdy F. M. Mohamed | Sarah H. M. Hafez | E. E. Abdel-Hady | M. O. Abdel-Hamed
Source: Scientific Reports (article, 2026-02-17)
Field: Materials Science — Materials Chemistry

Sustainable wastewater treatment by banana peel/layered double hydroxide composite under ideal conditions using the Taguchi method The present study investigates the removal of the cationic dye crystal violet (CV) from aqueous solutions using low-cost adsorbents derived from agricultural waste. Banana peels (BP) were activated, and a Ni–Ca–Fe layered double hydroxide (LDH) as well as a BP/LDH composite were synthesized and applied as adsorbents. The Taguchi experimental design was employed to optimize the adsorption process parameters, including pH, adsorbent dose, contact time, and initial dye concentration. Among the studied factors, pH, adsorbent dose, and initial concentration exhibited the most significant influence on CV removal efficiency. Under optimal conditions (pH 9, adsorbent dosage 0.1 g/L, and contact time 120 min), removal efficiencies of 66.0, 82.4, and 95.2% were achieved for BP, LDH, and BP/LDH, respectively. Analysis of variance (ANOVA) revealed that pH was the most influential parameter for CV adsorption onto BP and BP/LDH, whereas contact time played the dominant role for LDH. Equilibrium data were well described by the Freundlich, Langmuir, and Temkin isotherm models, with maximum adsorption capacities of 39.16, 81.10, and 187.40 mg/g for BP, LDH, and BP/LDH, respectively. Kinetic studies showed that the adsorption process followed the pseudo-second-order model, indicating chemisorption as the dominant mechanism. Reusability tests demonstrated that the BP/LDH composite retained a high removal efficiency of 80.0% after four adsorption – desorption cycles. These findings confirm that the BP/LDH composite is an efficient, sustainable, and reusable adsorbent with strong potential for practical wastewater treatment applications. Adsorption ; Taguchi methods ; Composite number ; Desorption ; Chemisorption ; Wastewater ; Aqueous solution ; Cationic polymerization ; Response surface methodology Layered Double Hydroxides Synthesis and Applications ; Adsorption and biosorption for pollutant removal ; Phosphorus and nutrient management
Authors: John H. T. Luong
Source: Nanomaterials (article, 2026-02-27)
Field: Materials Science — Materials Chemistry

Biofilm Control with Rare-Earth Oxides: A Mechanistic Framework for Next-Generation Antibiofilm Materials Biofilm-associated infections remain a major barrier to wound healing, implant integration, and chronic infection management. Rare-earth oxides (REOs) have emerged as promising antibiofilm materials, though their mechanisms, limitations, and translational potential are still being defined. Cerium oxide (CeO<sub>2</sub>) serves as the benchmark due to its redox adaptability, oxygen-vacancy-driven catalytic activity, and host compatibility. In contrast, non-ceria REOs show antibiofilm effects under more restricted conditions, often requiring surface functionalization, composite architectures, or hybrid organic-inorganic interfaces-such as polyphenol coatings or hydroxyapatite-based composites-to achieve comparable activity. Across systems, biofilm control arises not from bactericidal potency but from matrix-level mechanisms including extracellular polymeric substance (EPS) destabilization, extracellular DNA (eDNA) sequestration, redox modulation, and quorum-sensing interference. Preclinical and near-clinical evidence, particularly in chronic wound models, supports the translational relevance of these mechanisms, though the evidence base remains preliminary. This review synthesizes mechanistic data across cerium-, samarium-, lanthanum-, and strontium-based systems to establish a unified framework for REO-mediated biofilm disruption. REOs are positioned as biofilm-modulating platforms that complement antibiotics, enhance healing, and improve outcomes. Design rules emphasize controlled redox activity, targeted coordination chemistry, functional surface engineering, and host-compatible performance, alongside regulatory and manufacturing guidance for future development. Biofilm ; Biofouling ; Cerium oxide ; Redox ; Extracellular polymeric substance ; Oxidation reduction ; Pseudomonas aeruginosa Advanced Nanomaterials in Catalysis ; Nanoparticles: synthesis and applications ; Bacterial biofilms and quorum sensing
Authors: Fnu Joshua | Yuen Yee Li Sip | Aritra Biswas | Violette Gray | Debashis Chanda | Lei Zhai
Source: Materials (article, 2026-03-11)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Contact-Accessible Silver Nanoparticle-Decorated Electrospun Carbon Fibers for Microplastics Detection by SERS Reliable detection of microplastics by surface-enhanced Raman scattering (SERS) is often hindered by poor particle-substrate contact and limited access to plasmonic hotspots on conventional planar substrates optimized for molecular adsorption. Here, we report a rapid microwave-assisted carbothermal shock strategy to fabricate silver nanoparticle-decorated electrospun carbon fibers (AgNPs@ECF) as a three-dimensional plasmonic platform tailored for solid microplastic sensing. Localized microwave-induced heating in a mixed ethanol-hexane system enables Ag nanoparticle nucleation and anchoring on conductive carbon fibers within 45 s, yielding a mechanically compliant, junction-rich architecture without chemical reductants or vacuum processing. The AgNPs@ECF composite was evaluated using morphologically weathered polystyrene (PS) and polyethylene terephthalate (PET) microplastics, along with size-controlled PS bead standards ranging from ~50 nm to 45 μm. Across these models, SERS response is governed primarily by particle-substrate contact geometry and near-field accessibility rather than polymer type. The strongest enhancement occurs in the sub-micrometer regime, where particles can engage multiple AgNP-decorated fiber junctions, while ultrasmall and large, smooth particles show reduced enhancement due to limited contact or rapid field decay. Spatially resolved Raman mapping and finite-difference time-domain simulations support a contact-dominated enhancement mechanism, revealing localized field confinement at particle-fiber interfaces. These results establish the design principles for three-dimensional SERS substrates targeting heterogeneous solid particulates, demonstrating that contact-accessible plasmonic architectures are critical for reliable microplastic detection under realistic solid-particle measurement conditions. Plasmon ; Raman scattering ; Polystyrene ; Microplastics ; Raman spectroscopy ; Nanoparticle ; Polyethylene terephthalate ; Microfiber ; Fiber ; Carbon nanofiber Gold and Silver Nanoparticles Synthesis and Applications ; Electrospun Nanofibers in Biomedical Applications ; Nanoparticles: synthesis and applications
Authors: Hao-Tien Chu | Shou-Chien Chiu | Meng-Che Yeh | Yu-Wei Hsieh | Jia-Sian Su | Xiao-wei Zhang | Jie-Yong Zeng | Po-Chun Huang | Si-Jie Chang | Kenji Watanabe | Takashi Taniguchi | Yunbo Ou | Seth Ariel Tongay | Ting Cao | Chaw-Keong Yong
Source: ArXiv.org (article, 2026-03-25)
Field: Materials Science — Materials Chemistry

Robust valley-polarized excitonic Mott states and doublons enabled by stacking-controlled moiré geometry Atomically-thin moiré superlattices offer an optically accessible platform for interacting bosons, where strong onsite repulsion $U_{xx}$ suppresses double occupancy and supports excitonic Mott states at unit filling. However, moiré confinement also enhances phonon- and disorder-assisted relaxation, challenging the robustness of these correlated states under dissipation. Here we show that strengthening the intersite exciton repulsion $V_{xx}$ between neighboring moiré cells offers a distinct route to stabilizing unit-filling excitonic Mott states. In H-stacked WSe2/WS2, moiré confinement endows interlayer excitons with an out-of-plane dipole and a pronounced in-plane quadrupolar charge distribution. Helicity-resolved transient photoluminescence, supported by first-principles-informed modelling, reveals that this quadrupolar geometry increases $V_{xx}$ at unit filling by at least a factor of two relative to the dipolar R-stacked excitons. Despite a slight reduction in $U_{xx}$, the enhanced $V_{xx}$ yields a long-lived, valley-polarized excitonic Mott state at unit filling that persists for ~12 ns - more than twice as long as in R-stacks - and remains robust up to ~50 K. Beyond unit filling, the same geometry supports valley-polarized doublons with fourfold longer lifetimes than in R-stacks. These results establish moiré-geometric control of intersite interactions as a route to stabilizing excitonic Mott states and doublons against dissipation in solids. Exciton ; Dipole ; Mott insulator ; Discrete dipole approximation ; Dissipation ; Unit (ring theory) 2D Materials and Applications ; Strong Light-Matter Interactions ; Organic and Molecular Conductors Research
Authors: Alexander Lion | Michael Johlitz
Source: Acta Mechanica (article, 2026-03-29)
Field: Materials Science — Polymers and Plastics

Modelling of temperature-related phenomena in polymers Abstract In comparison with metals, the characteristic temperatures at which polymers change their behaviour are significantly smaller. Temperature-related or temperature-driven phenomena in meltable thermoplastics, weakly crosslinked elastomers or highly crosslinked thermosets have their origin in physical or chemical changes on the microscale. On the macroscopic scale, the mechanical, thermal and caloric properties of polymers change. Some of these phenomena are reversible, others are irreversible. They take place when the temperature is changing due to heat supply from outside or energy dissipation caused by inelasticity and dynamic mechanical loads. As we know, growing temperature increases the mobility of the polymer molecules and changes the rates of chemical reactions. This review article addresses selected phenomena relevant for technical applications. As a reversible phenomenon, the process-dependent stiffening and softening of polymers around the glass transition is treated. Crystallisation, driven by deformation or temperature, is also a reversible phenomenon discussed in this article. Adhesives are applied in everyday life and change their material properties during curing. A phenomenon of high technical importance is ageing. Irreversible chemical ageing increases with the temperature or the environmental oxygen concentration, results from the generation of new crosslinks in combination with chain scission and modifies the mechanical material behaviour. Another characteristic, especially of thermoplastics, is physical ageing. It occurs below the glass transition, corresponds to a decrease in the free volume and leads to an increase in the relaxation times. If polymer parts are dynamically deformed over long times, dissipative heating takes place and leads to an increase in temperature. The focus of this review article is material modelling. Experimental investigations support the argumentation. Polymer ; Elastomer ; Glass transition ; Solid mechanics ; Relaxation (psychology) ; Viscoelasticity ; Natural rubber ; Adhesive ; Deformation (meteorology) Polymer crystallization and properties ; Polymer Science and PVC ; Structural Analysis of Composite Materials