jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Shuqi Wang | Siyu Xia | Chunlei He
Source: Proceedings of the Royal Society A Mathematical Physical and Engineering Sciences (article, 2026-01-15)
Field: Materials Science — Materials Chemistry

Shear-induced amorphization of pure niobium during nano-cutting Abstract The amorphization of pure metallic materials remains one of the key unresolved challenges in materials science. In this study, we investigate the amorphization mechanism in a typical pure metal with body-centred cubic (BCC) lattice—niobium (Nb)—under nano-cutting conditions. A sharp single-crystal diamond tool was used to perform the nano-cutting process. Pre-machining microstructural analysis revealed that the niobium exhibited a coarse-grained structure, with grain sizes exceeding 10 µm. Post-processing, a gradient microstructure was observed, featuring grain sizes in the order of hundreds of nanometres. Significantly, amorphous cluster structures were identified both within the bulk and on the surface of the processed material, with the amorphous fraction of niobium atoms estimated at approximately 0.25% and 0.31%, respectively. To elucidate the underlying deformation and amorphization mechanisms, molecular dynamics (MD) simulations were carried out. Theoretical results demonstrate that the nano-cutting process generates extremely high shear strain, predominantly inducing plastic deformation along the close-packed {110} crystal planes. This shear-dominated deformation ultimately leads to the formation of amorphous regions in pure niobium. Our findings present a novel experimental and computational approach to understanding shear-induced amorphization in monometallic systems, providing new insights into the structural evolution and deformation pathways of BCC metals under extreme mechanical loading. Niobium ; Amorphous solid ; Microstructure ; Deformation (meteorology) ; Molecular dynamics ; Amorphous metal ; Deformation mechanism ; Grain size ; Crystal (programming language) Microstructure and mechanical properties ; Advanced Surface Polishing Techniques ; Nanofabrication and Lithography Techniques
Authors: Kaiji Cabrera | Machima Mongkhonratanachai | Sweta Yadav | Subhendu Jana | Paul A. Maggard
Source: ChemRxiv (article, 2026-01-12)
Field: Materials Science — Materials Chemistry

Crystal Growth, Structures and Optical Bandgaps of Cuprous Rare-Earth Molybdates Cuprous-oxide semiconductors have been growing in research interest because of their promising optical and catalytic properties for solar energy conversion. While much recent research has focused on binary and ternary cuprous oxides, the more structurally complex quaternary and higher systems remain significantly less explored. Crystal growth in the cuprous rare-earth (RE) molybdate system has been investigated using high temperature and arc-melting synthesis techniques. Prior studies show the formation of two closely related compounds in these systems, occurring as either Cu6RE4(MoO4)9 (Space group: R3c, No. 161; exclusive for RE = La) or CuRE(MoO4)2 (Space group: Pbca, No. 61; for RE = Nd and heavier REs). By contrast, our new synthetic investigations for RE = Ce and La demonstrate the crystallization of both structure types, i.e., as red-colored crystals of Cu6RE4(MoO4)9 (RE = La(1) or Ce(2)) and as yellow-colored crystals of CuRE(MoO4)2 (RE = La(3) or Ce(4)), as obtained by slow cooling from 950 oC and from arc-melting techniques, respectively. Both structures similarly consist of [MoO4]2- tetrahedra bridged either by highly-distorted CuO4 tetrahedra and CeO9 tricapped trigonal prisms in 1 and 2 or by T-shaped CuO3 and CeO8 square antiprisms in 3 and 4. Optical UV-Vis diffuse reflectance measurements on powders of CuRE(MoO4)2 for RE = La, Ce, Sm, Eu, and Yb show relatively larger direct bandgaps in the range of 2.36 to 2.47 eV, while the crystals of Cu6RE4(MoO4)9 for RE = La and Ce yield smaller indirect bandgaps of about 1.89 to 2.05 eV. Electronic structure calculations show bandgaps which stem predominantly from electronic transitions between the filled 3d10-based orbitals of the Cu(I) cations and the empty d-based orbitals of the Mo(VI) cations. Thus, the RE cations are found to have an indirect effect on the optical bandgaps via changes in the local coordination environments of each of these cations. The change in crystal structure, such as from Cu6Ce4(MoO4)9 to CuCe(MoO4)2, has a dramatically larger effect of decreasing the bandgap by ~0.4 to 0.5 eV as compared to only changing the RE cation within the same structure type. In summary, new synthetic investigation of the quaternary cuprous molybdates has elucidated the impact of RE cations on their crystal structures, compositions, and visible-light bandgaps, with the underlying relationships revealed via electronic structure calculations. Ternary operation ; Molybdate ; Semiconductor ; Crystal structure ; Tetrahedron ; Crystal (programming language) ; Yield (engineering) ; Crystal growth ; Crystallization Copper-based nanomaterials and applications ; Advanced Photocatalysis Techniques ; Transition Metal Oxide Nanomaterials
Authors: Venkatesan Ashwini | Rathinasabapathy Ramadevi | Palaniappan Selvakumar
Source: Scientiae Radices (article, 2026-03-09)
Field: Materials Science — Materials Chemistry

Recent Advances in Water Treatment Using Carbon Dots: A Comprehensive Review Carbon dots (CDs) used in water treatment have attracted widespread interest due to their remarkable properties and versatility in environmental purification. Carbon dots are a family of carbon-based nanomaterials that are known for their excellent fluorescence, superior electrical conductivity, tunable surface chemistry, and biodegradability. These features make them suitable for use in various water treatment processes like the detection and removal of impurities like heavy metals, organic impurities, and microorganisms. Their small size and extremely large surface area make them useful for efficient adsorption as well as for interaction with target contaminants, while optical characteristics make it easy to monitor water quality in real-time. New technologies of CD synthesis, especially green and sustainable synthesis have increased environmental suitability as well as cost-effectiveness. Despite promising development, there remains a challenge in scaling these technologies for large-scale water treatment applications, including CD stability, regeneration, and long-term performance. Current research is endeavouring to move beyond these limitations through novel design of materials and hybrid systems. The synthesis of carbon dots as a water cleaning agent is one such development within sustainable environmental engineering, offering an environmentally friendly as well as highly efficient measure for water purification. This article presents carbon dot synthesis and carbon dot treatment of water during the past five years. Water treatment ; Carbon fibers ; Environmentally friendly ; Water quality ; Adsorption ; Surface water Carbon and Quantum Dots Applications ; Advanced Photocatalysis Techniques ; Cancer Research and Treatment
Authors: Esmaiel Jabbari
Source:  (article, 2026-01-29)
Field: Materials Science — Surfaces, Coatings and Films

Abstracts of the 1st International Online Conference on Gels Introduction: Hydrogels have received increasing attention as versatile platforms for bioactive compounds delivery, due to their viscoelasticity, injectability, and to provide sustained release.Among them, systems based on ascorbyl palmitate (ASC16) have exhibited shear-thinning behavior, biocompatibility, and the ability to form stable coagels, although their preparation requires relatively high formulation temperatures.It is known that the incorporation of polyethylene glycol 400 (PEG 400 ) significantly lowers the critical micelle temperature, enhancing their potential for biomedical applications.Objective: This study aimed to develop and characterise an ASC16 coagel (Coa-ASC16) in PEG 400 (Coa-ASC16 PEG ) through a novel formulation procedure, distinct from previously reported methods, as a low-cost and easy-to-prepare matrix for the encapsulation and controlled release of biomolecules, using ophidian venom proteins (OVPs) as a model. Work (physics) ; Focus (optics) ; Government (linguistics) ; Feature (linguistics) Polymer Surface Interaction Studies ; 3D Printing in Biomedical Research ; Pickering emulsions and particle stabilization
Authors: K. SUGA | Hayato Takahashi | Kei Terayama | Masato Sumita | Shohei Saito
Source: ChemRxiv (article, 2026-01-14)
Field: Chemistry — Organic Chemistry

Defining the Complete Chemical Space of π-Conjugated Hydrocarbons by Unit-Based Construction π-Conjugated hydrocarbons are foundational molecular scaffolds in materials science. However, their design and discovery are limited by the lack of systematic frameworks for exploring their chemical space while preserving structural validity. We present a unit-based molecule generation framework tailored to π-conjugated hydrocarbons, named CARBOT. This framework comprises a minimal set of chemically rational unit transformations, including vinyl- and ethynyl-group addition and cyclization via C–C bond formation. CARBOT is provably sound and complete within the scope of neutral Kekulé hydrocarbons with carbons restricted to sp and sp2 hybridization, excluding allenes and carbenes. To accelerate access to aromatic frameworks, additional composite transformations are introduced. A depth-first search combined with a substructure-matching score enables rediscovery of a wide range of π-conjugated hydrocarbons within the defined space, including nonplanar nanographenes, highly strained carbon nanobelts, and Möbius hydrocarbons, and it can be scaled up to molecules as large as C200H100. The molecule generator is expected to provide a systematic foundation for the design and discovery of functional π-conjugated molecules. Chemical space ; Scope (computer science) ; Molecule ; Set (abstract data type) ; Space (punctuation) ; Generator (circuit theory) ; Foundation (evidence) Synthesis and Properties of Aromatic Compounds ; Fullerene Chemistry and Applications ; Covalent Organic Framework Applications
Authors: Mingyang Xu | Dawei Li | Lin Xie | Qin Wang | Gang Shi
Source: Materials (article, 2026-03-19)
Field: Materials Science — Electronic, Optical and Magnetic Materials

A Reusable SERS Substrate with Internal Standard for the Detection of N-Butylamine Gas Surface-enhanced Raman scattering (SERS) has become an effective and sensitive analysis tool for the detection of various molecules. Nevertheless, it is a challenge to fabricate reusable SERS substrates for detecting gaseous molecules. Here, a self-calibrated and reusable SERS substrate has been developed for the quantitative analysis of n-butylamine. The obtained substrate enhances gas enrichment capability through the coordination interaction of Fe<sub>2</sub>O<sub>3</sub> with the porous structure of ZIF-8, and strengthens the Raman signal intensity by the localized surface plasmon resonance of Ag nanoparticles. Ethanethiol is employed as an internal standard to enhance analysis accuracy. The substrate exhibits excellent quantitative analysis (linear correlation coefficient, R<sup>2</sup> = 0.996), signal uniformity (RSD = 6.3%), and batch reproducibility (RSD = 4.8%). Moreover, the substrate achieves self-cleaning through photocatalysis. After five cycles, the substrate retains high SERS activity (RSD = 3.13%), exhibiting excellent reusability. Raman scattering ; Substrate (aquarium) ; Ethanethiol ; Raman spectroscopy ; Reproducibility ; Surface plasmon resonance ; SIGNAL (programming language) Gold and Silver Nanoparticles Synthesis and Applications ; Innovative Microfluidic and Catalytic Techniques Innovation ; Advanced Nanomaterials in Catalysis
Authors: Dong Jae Jeong | Xu Wang | Namjun Park | Donggyu Lee | Yongkyu Lee | Won Bo Lee | Jong Wook Bae | Jong Hun Kang
Source: Industrial Chemistry and Materials (article, 2026-01-01)
Field: Chemistry — Inorganic Chemistry

Linking zeolite structures to reactivity in the carbonylation of dimethyl ether This work introduces a universal geometric descriptor linking zeolite framework structure and turnover frequency, unifying diverse 8-MR topologies in DME carbonylation. Zeolite ; Dimethyl ether ; Reactivity (psychology) ; Carbonylation ; Work (physics) ; Ether Zeolite Catalysis and Synthesis ; Carbon dioxide utilization in catalysis ; Catalysts for Methane Reforming
Authors: Ekta Arjundas Kukreja | Ravi Mani Tripathi
Source: Sustainable Food Technology (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Portable smartphone enabled colorimetric detection of tetracycline in commercial milk samples <i>via</i> peroxidase-mimicking ZnO–Pd nanobolts An efficacious nanozyme, ZnO–Pd nanobolt, was utilised for fabricating a smart and robust assay for the detection of tetracycline with a LOD of 2.9 nM. It is based on a turn-off approach where the antibiotic competes with the chromogenic substrate. Tetracycline ; Chromogenic ; Antibiotics ; Colorimetry ; Analyte Advanced Nanomaterials in Catalysis ; Biosensors and Analytical Detection ; Advanced biosensing and bioanalysis techniques
Authors: Xuejian Qin | Taoyuze Lv
Source: Chemistry (article, 2026-03-16)
Field: Materials Science — Materials Chemistry

Atomic Charges from Machine-Learned Charge Densities: Consistency and Substituent Effects Atomic charges are widely used to analyze molecular electronic structure and substituent effects, yet their numerical values and interpretations are inherently dependent on the adopted density partitioning scheme. Here, we adapt the Equivariant Atomic Contribution framework to molecular systems (EAC-qm), enabling prediction of atom-resolved continuous charge densities from which atomic charges are obtained as spatial moments. The predicted densities reproduce reference density functional theory results with high accuracy and preserve global charge conservation. To assess chemical interpretability, we examine charge responses in monosubstituted aromatic systems using Hammett substituent constants as external empirical references. Atomic charges derived from EAC-qm exhibit a strong linear association with Hammett parameters, compared with values obtained from traditional density partitioning approaches applied to the same electronic structures. These correlations indicate that density-derived charges respond systematically to established substituent electronic trends. Beyond scalar charges, atom-resolved dipole moments can be evaluated as first-order moments of the same continuous density representation. Illustrative examples for formaldehyde (H2CO) and formamide (HCONH2) show that local dipole vectors provide directional information about intra-atomic polarization that is not captured by point-charge models. Overall, the results suggest that machine-learned continuous electron densities provide a representation-consistent basis for constructing atom-centered electronic descriptors with chemical interpretability. Substituent ; Dipole ; Scalar (mathematics) ; Charge (physics) ; Density functional theory ; Partial charge ; Electronic structure ; Atomic charge ; Hybrid functional Machine Learning in Materials Science ; Crystallography and molecular interactions ; Advanced Chemical Physics Studies
Authors: Gyeong-min Park | Jeong-Moo Lee | Junghwan Lee | Jung-Wook Wee
Source: npj Materials Degradation (article, 2026-03-24)
Field: Materials Science — Polymers and Plastics

Hygrothermal degradation of short-glass-fiber reinforced polycarbonate: effect of fiber content and orientation, and modeling Abstract This study examines the degradation behavior of PC/GF composites with varying short glass fiber (SGF) contents (10, 20, and 30 wt%) and fiber orientations (0°, 45°, and 90°) when exposed to conditions of 85 °C/85% RH. Although the elastic modulus remained largely unchanged, both tensile strength and strain at break exhibited significant deterioration as a result of moisture ingress, which promoted interfacial debonding (after 1008 h, tensile strength decreased by up to 27.7% and strain at break by up to 45.8%). To quantify chemical degradation, a hydroxyl index (HI) was derived from ATR-FTIR spectroscopy. The temporal evolution of HI followed a power-law kinetic model that was independent of fiber content, indicating that matrix hydrolysis governs the degradation rate, with HI increasing by up to 3.57×, while the bulk-average molecular weight decreased by 5.8–8.7%. Furthermore, a phenomenological model was developed linking the HI to macroscopic mechanical properties. This model accurately captured time-dependent, anisotropic degradation based on the material’s chemical state, yielding cross-validation errors under 5%. Ultimately, these findings demonstrate that non-destructive spectroscopic techniques can reliably estimate structural integrity, providing a robust framework for durability assessment and lifetime prediction in harsh environments. Degradation (telecommunications) ; Ultimate tensile strength ; Fiber ; Durability ; Hydrolytic degradation ; Modulus ; Anisotropy ; Phenomenological model ; Tensile strain Natural Fiber Reinforced Composites ; Fiber-reinforced polymer composites ; Polymer crystallization and properties
Authors: Malin Zollner | Yashar Moshfeghi | Tahereh Nematiaram
Source: Journal of Materials Chemistry C (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Learning the limits: how data, diversity, and representation control machine-learning predictions of reorganisation energy Accurate and scalable prediction of hole and electron reorganisation energies remains a bottleneck in data-driven design of organic semiconductors, as routine ab initio calculations are impractical for large molecular libraries. Bottleneck ; Representation (politics) ; Scalability ; Energy (signal processing) ; Control (management) Machine Learning in Materials Science ; Organic Electronics and Photovoltaics ; Advanced Memory and Neural Computing
Authors: Thang Dam Xuan | Bui Duc Long | Đỗ Minh Thành
Source: Journal of Applied Polymer Science (article, 2026-01-08)
Field: Materials Science — Polymers and Plastics

Epoxidation of Black Seed Oil: <scp>RSM</scp> ‐Guided Optimization, Molecular Characterization, and Application in Amine‐Cured Epoxy Coatings ABSTRACT We report an optimized epoxidation route for black seed oil (BSO) using in situ performic acid generated from H 2 O 2 and formic acid under moderate temperature, metal‐free and chlorinated‐solvent‐free conditions. After a range‐finding one‐factor‐at‐a‐time study (60°C–80°C; H 2 O 2 /C=C = 1.00–2.00; 60–120 min), a three‐factor Box–Behnken design (65°C–75°C; 1.00–1.50; 110–130 min) was employed to maximize epoxide formation while limiting side reactions. FTIR, 1H NMR, and 13C NMR corroborated the selective conversion of C=C to oxirane. The operating optimum—70°C, H 2 O 2 /C=C = 1.25, 120 min—afforded 98.22% conversion and an epoxide content of 5.96 mol mol −1 oil; confirmation runs yielded 96.63% (1.62% deviation), supporting model predictability. The quadratic model exhibited excellent statistics ( R 2 = 0.9998; Pred‐ R 2 = 0.9971) with global desirability = 1.000 under a single‐objective target (maximize conversion). Coating‐scale feasibility was demonstrated in epoxy–amine films containing EBSO, which show the expected plasticization trade‐off—improved compliance/flexibility and higher gloss at the expense of strength/modulus—alongside a decrease in the apparent low‐temperature onset ( T 5% and T 10% ) associated with early mass loss, a modest shift of the main DTG peak temperature (DTG‐ T max ), and reduced char yield, while maintaining adequate thermal stability for coating applications. These results position epoxidized BSO as a renewable, reactive building block for thermosetting polymers and UV‐curable coatings. Overall, the study provides a statistically validated, scalable processing window for epoxidation of BSO and, to the best of our knowledge, is among the first to directly couple an RSM‐optimized peracid epoxidation of black seed oil with a systematic evaluation of epoxy–amine coating performance on cementitious substrates, thereby illustrating how an underutilized regional oil can be upgraded into high‐performance epoxy‐based coatings. Epoxy ; Epoxide ; Thermosetting polymer ; Formic acid ; Coating ; Polymer ; Performic acid ; Plasticizer Polymer composites and self-healing ; Polymer Science and PVC ; Mesoporous Materials and Catalysis
Authors: J.C García Pinero | Matilde Mora Fernández | R. Alcántara | P. Martínez-Merino | J. Navas
Source: Applied Surface Science (article, 2026-01-10)
Field: Materials Science — Materials Chemistry

Direct observation of Mirror-Twin-Boundaries in WS2 quantum dots via HRTEM imaging • Direct observation of mirror twin boundaries in WS 2 quantum dots. • Low-voltage 60 kV high-resolution electron microscopy of WS 2 nanoparticles. • Structural analysis separates ∼ 5 nm single-domain from ∼ 10 nm twin-boundary particles. • Mirror-related 2H domains separated by boundaries are evidenced. • ∼110° angle with the basal lattice directions is deduced. Quantum Dots (QDs) are a promising platform to develop quantum information processing and quantum light sources. Among the many compounds which are candidates for QDs fabrication, WS 2 nanoparticles have gathered attention because of their scalability and manufacturability. However, up today, structural characterization of grain-to-grain interfaces in WS 2 nanoparticles lacks direct observation. One of these features is the formation of Mirror-Twin-Boundaries (MTBs), which are expected to host metallic states and to affect Fermi-level pinning of Transition Metal Dichalcogenides (TMDCs), thus tunning the electronic band structure in electronic devices −according to literature models-. Our structural data provide the nanoscale geometrical parameters needed to feed such models. In this manuscript, WS 2 MTBs are evidenced, delivering a direct characterization which determines their crystallographic configuration and geometrical parameters. These structural descriptors constitute the necessary input for subsequent studies on formation mechanisms and on the electronic and optical consequences of MTBs in confined WS 2 systems. Quantum dot ; High-resolution transmission electron microscopy ; Characterization (materials science) ; Electronic structure ; Quantum ; Transmission electron microscopy ; Nanoscopic scale ; Lattice (music) 2D Materials and Applications ; Quantum Dots Synthesis And Properties ; Chalcogenide Semiconductor Thin Films