jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Shengqi Lu | Junjie Huang | Liming Liu | Yanli Wang
Source: Coatings (article, 2026-04-03)
Field: Materials Science — Surfaces, Coatings and Films

Smart Superhydrophobic Surfaces with Reversible Thermochromism for On-Demand Photothermal Anti-Icing Photothermal superhydrophobic surfaces represent a promising solution for passive anti-icing; however, the persistent high solar absorption of static black coatings often leads to undesirable overheating under non-icing conditions. To address this limitation, we developed a smart superhydrophobic polydimethylsiloxane (PDMS) surface embedded with thermochromic capsules (TC) (S-PDMS/TC) featuring reversible thermochromic capability via a facile combination of spin-coating and femtosecond laser ablation. The resulting hierarchical micro-grid structure acts as a sacrificial layer, shielding fragile nanostructures against mechanical abrasion, while endowing the surface with robust superhydrophobicity (contact angle &gt; 155°). Uniquely, S-PDMS/TC exhibits an adaptive color transition from pale yellow to deep black when the temperature drops below 5 °C. This response enables on-demand photothermal enhancement, significantly boosting solar absorption in freezing environments while minimizing heat absorption at room temperature. Consequently, S-PDMS/TC demonstrates superior anti-icing performance, extending the freezing time to 310 s and reducing ice adhesion strength to 40.4 kPa. Notably, during photothermal de-icing, the meltwater exhibits spontaneous dewetting behavior driven by the replenishment of the air cushion, effectively preventing secondary icing. This work presents a mechanically durable and intelligent strategy for ice protection, successfully balancing efficient de-icing with thermal management. Photothermal therapy ; Dewetting ; Thermochromism ; Overheating (electricity) ; Photothermal effect ; Laser ; Polydimethylsiloxane ; Thermal ; Glazing Surface Modification and Superhydrophobicity ; Icing and De-icing Technologies ; Solar-Powered Water Purification Methods
Authors: V V Bukhtoyarov | Ivan Nekrasov | Alexey A. Gorodov | Yadviga A. Tynchenko | О. А. Коленчуков | F A Buryukin
Source: Processes (article, 2026-01-21)
Field: Chemistry — Analytical Chemistry

Dynamic Modeling and Calibration of an Industrial Delayed Coking Drum Model for Digital Twin Applications The increasing share of heavy and high-sulfur crude oils in refinery feed slates worldwide highlights the need for models of delayed coking units (DCUs) that are both physically meaningful and computationally efficient. In this study, we develop and calibrate a simplified yet dynamic one-dimensional model of an industrial coke drum intended for integration into digital twin frameworks. The model includes a three-phase representation of the drum contents, a temperature-dependent global kinetic scheme for vacuum residue cracking, and lumped descriptions of heat transfer and phase holdups. Only three physically interpretable parameters—the kinetic scaling factors for distillate and coke formation and an effective wall temperature—were calibrated using routinely measured plant data, namely the overhead vapor and drum head temperatures and the final coke bed height. The calibrated model reproduces the temporal evolution of the top head and overhead temperatures and the final bed height with mean relative errors of a few percent, while capturing the more complex bottom-head temperature dynamics qualitatively. Scenario simulations illustrate how the coking severity (represented here by the effective wall temperature) affects the coke yield, bed growth, and cycle duration. Overall, the results indicate that low-order dynamic models can provide a practical balance between physical fidelity and computational speed, making them suitable as mechanistic cores for digital twins and optimization tools in delayed coking operations. Drum ; Coke ; Delayed coker ; Refinery ; Calibration ; Heat transfer ; Head (geology) ; High fidelity Petroleum Processing and Analysis ; Catalysis and Hydrodesulfurization Studies ; Heat transfer and supercritical fluids
Authors: Virginia Sanna | Yubin Zhang | Wolfgang Ludwig | Aditya Shukla | Abderrahmane Benhadjira | Marilyn Sarkis | Can Yildirim
Source: ArXiv.org (article, 2026-03-09)
Field: Materials Science — Materials Chemistry

3D Mapping of Intragranular Residual Strain and Microstructure in Recrystallized Iron Using Dark-Field X-ray Microscopy Grain growth is a key process in the thermomechanical treatment of metals. Recently, the presence of local residual stresses within fully recrystallized grains has attracted increasing interest in connection with shear-coupled grain boundary migration mechanisms. In this work, we provide the first direct experimental measurements of residual elastic strain variations in fully recrystallized commercial-purity iron, on the order of $10^{-4}$. Using dark-field X-ray microscopy (DFXM), we performed non-destructive three-dimensional measurements of strain and orientation variations within individual grains. Our results reveal heterogeneous strain distributions across all measured grains. In one case, we observed several isolated dislocations accommodating two second-phase particles, exhibiting a localized strain signature with no detectable long-range effect. The formation mechanisms of intragranular residual strains and their potential influence on grain boundary migration during subsequent grain growth are discussed. This work highlights the importance of accounting for such residual elastic strains in future grain growth models. Grain boundary ; Microstructure ; Optical microscope ; Recrystallization (geology) ; Residual stress ; Microscopy ; Strain (injury) ; Abnormal grain growth ; Residual Microstructure and mechanical properties ; High Temperature Alloys and Creep ; Microstructure and Mechanical Properties of Steels
Authors: Bailey E. Rhodes | Solène Comby‐Dassonneville | Thomas W. Cornelius | Olivier Thomas | Irene J. Beyerlein | Daniel S. Gianola
Source: Journal of Materials Research and Technology (article, 2026-02-21)
Field: Materials Science — Electronic, Optical and Magnetic Materials

In situ Laue microdiffraction tracking of the <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si87.svg" display="inline" id="d1e3051"> <mml:mrow> <mml:mo>{</mml:mo> <mml:mn>110</mml:mn> <mml:mo>}</mml:mo> </mml:mrow> </mml:math> to <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si89.svg" display="inline" id="d1e3061"> <mml:mrow> <mml:mo>{</mml:mo> <mml:mn>112</mml:mn> <mml:mo>}</mml:mo> </mml:mrow> </mml:math> slip mode transition in L2 <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si35.svg" display="inline" id="d1e3075"> <mml:msub> <mml:mrow/> <mml:mrow> <mml:mn>1</mml:mn> </mml:mrow> </mml:msub> </mml:math> -ordered <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si86.svg" display="inline" id="d1e3083"> <mml:mrow> <mml:msub> <mml:mrow> <mml:mi mathvariant="normal">MnCu</mml:mi> </mml:mrow> <mml:mrow> <mml:mn>2</mml:mn> </mml:mrow> </mml:msub> <mml:mi mathvariant="normal">Al</mml:mi> </mml:mrow> </mml:math> Body centered cubic-derived intermetallic materials are promising candidates for applications in extreme environments, most notably as precipitate strengtheners and coating materials. Yet, the strong bonding schemes that stabilize the structure often lead to large elastic anisotropy, complex slip modes, and defect structures and hence plastic deformation mechanisms. Here, we examine the progress of plastic deformation in L21-ordered MnCu2Al by monitoring its evolution with Laue microdiffraction at room temperature and post mortem transmission electron microscopy. Our results reveal stable single crystal compressive plastic deformation at plastic strains up to 6.5%, at which point severe strain localization is observed. The orientation relationship of the crystal rotations is initially consistent with activation of the {110} slip mode, but transitions to the {112} slip mode with increased strain. This is consistent with our previous observations of the {110} slip mode in L21-ordered MnCu2Al with similar compressive loading to lower strains. We rationalize the discrepancy between these observations by examining ab initio generalized stacking fault energy calculations corresponding to {110} and {112} shear and through comparison with related BCC-derived intermetallics. Our work reviews the roles of deformation temperature, degree of chemical order, and total strain in the activation of different slip systems observed in L21-ordered MnCu2Al and motivates increased systematic study of the orientation, strain, strain rate, and temperature dependencies of deformation modes in BCC-derived intermetallic materials. In situ ; Tracking (education) ; Slip (aerodynamics) ; Mode (computer interface) ; Diffraction Magnetic Properties of Alloys ; Rare-earth and actinide compounds ; Metallic Glasses and Amorphous Alloys
Authors: Andasuryani Andasuryani | Raisal Maulana | Dinah Cherie
Source: Jurnal Keteknikan Pertanian (article, 2026-01-28)
Field: Chemistry — Analytical Chemistry

Application NIR Spectroscopy for Prediction Soluble Solids Content and Classification of Tomatoes During Storage Tomatoes are a horticultural commodity that is highly susceptible to quality degradation after harvest; therefore, appropriate postharvest handling is required to maintain quality. This study aims to evaluate the potential of near-infrared (NIR) spectroscopy for assessing tomato quality by applying partial least squares (PLS) to predict soluble solids content (SSC) and linear discriminant analysis (LDA) for classification based on storage temperature and ripeness level, with SNV pretreatment. Tomato samples were stored at 10 °C and 28 °C and observed at the breaker and pink ripeness stages. The best PLS model was obtained with SNV pretreatment and 10 latent variables, yielding R² calibration = 0.89, RMSEC = 0.19°Brix, R² prediction = 0.80, and RMSEP = 0.26 °Brix. The RPD value of 2.04 and the RER of 8.08 indicate that the model has a good predictive ability for evaluating tomato SSC. Meanwhile, LDA distinguished storage temperature better (accuracy 89.13%) than ripeness level (accuracy 65.21%). These results demonstrate that NIR spectroscopy can be used as an effective nondestructive method for analyzing the SSC of tomatoes during storage, reflecting the levels of sugars, organic acids, and other soluble compounds that contribute to the taste and overall fruit quality. Keywords: NIR Spectroscopy, Soluble Solids Content, Storage Temperature, Ripeness Level, Tomato. Ripeness ; Partial least squares regression ; Postharvest ; Linear discriminant analysis ; Calibration ; Near-infrared spectroscopy ; Spectroscopy ; Organoleptic Spectroscopy and Chemometric Analyses ; Food Drying and Modeling ; Listeria monocytogenes in Food Safety
Authors: Hu Guo | H. Huang | Jingrun Luo | Liling He | Xicheng Huang | Zhiming Hao
Source: Materials (article, 2026-04-09)
Field: Materials Science — Materials Chemistry

A High-Fidelity Texture Discretization Method for Polycrystalline Aggregates Considering Grain Size Distributions Accurate discretization of the orientation distribution function (ODF) is essential for reliable microstructural modeling of polycrystalline aggregates. This work proposes a novel texture discretization method that achieves high-fidelity ODF approximation even with a small number of orientations using only grain volume information. The core idea is to extend conventional inverse transform sampling by reconstructing the source samples before inversion. This reconstruction suppresses discretization errors induced by random sampling fluctuations and improves adaptability to non-uniform grain size distributions (GSDs). To preserve texture diversity under the same ODF, spatial shuffling and subsequent unscrambling of grain positions are introduced. The total variation distance (TVD) is adopted as a global metric to quantify discretization errors, and key influential factors are systematically analyzed, particularly the binning strategies. Error comparisons demonstrate that, within the typical range of grain numbers (102–103), the TVD of the proposed method is one order of magnitude lower than that of the conventional method, with its standard deviation two orders of magnitude smaller. The randomness and periodicity of discretized textures are further investigated, thereby elucidating the underlying mechanisms for the newly introduced advantages. This method provides a robust and efficient framework for texture modeling with consideration of GSDs. Discretization ; Randomness ; Texture (cosmology) ; Standard deviation ; Sampling (signal processing) ; Orientation (vector space) ; Isotropy ; Metric (unit) ; Inverse Microstructure and mechanical properties ; Composite Material Mechanics ; Block Copolymer Self-Assembly
Authors: Yong Rui Poh | Xiao Chen | Hai‐Ping Cheng | Joel Yuen-Zhou
Source: ChemRxiv (article, 2026-02-08)
Field: Chemistry — Organic Chemistry

Quantifying the Spin-Optical Properties of Bent π-Carbene Molecular Qubits Through spin-selective intersystem crossings (ISCs) among photoexcited electronic states, organic π-diradicals can be spin-polarised by optical excitation, positioning them as long-lived, tunable, and scalable qubits. Recent advancements have utilised triplet π-carbenes of bent structures, which unlock an additional spin-selective ISC channel between the ground states, improving the qubit's spin-optical properties. However, bent π-carbenes also lose spin selectivity in the excited-state ISC step and a compromise has yet to be found. In this work, we balance the two effects by developing a minimal Hamiltonian for bent π-carbenes, the first of its kind, and solving its spin-optical interactions analytically. Our approach is a valuable alternative to large-scale ab initio screenings, which are highly intensive given the costs of existing open-shell ab initio methods. We find the ideal π-carbene to have a high spin density on its central atom and excitations dominated by HOMO-to-SOMO transitions. These strategies minimise deleterious ISC steps through destructive interferences, which can be accentuated by populating the carbene non-bonding orbital. These chemically intuitive results not only inform qubit designs but also offer a minimal Hamiltonian framework for accelerating high-throughout discovery of optically addressable π-carbenes. As an illustration, we exemplified our design rules on a realistic molecular prototype, completed by a rigorous ab initio characterisation over different carbene bond angles. Ab initio ; Hamiltonian (control theory) ; Bent molecular geometry ; Carbene ; Qubit ; Ab initio quantum chemistry methods ; Density functional theory ; Atom (system on chip) Synthesis and Properties of Aromatic Compounds ; Magnetism in coordination complexes ; N-Heterocyclic Carbenes in Organic and Inorganic Chemistry
Authors: Rui Chen | Andrew Tang | Jayita Dutta | Virat Tara | Julian Ye | Zhuoran Fang | Arka Majumdar
Source: Science Advances (article, 2026-03-06)
Field: Materials Science — Materials Chemistry

NEO-PGA: Nonvolatile electro-optically programmable gate array Programmable photonic integrated circuits promise reconfigurable, multifunctional photonic systems, analogous to electronic field programmable gate arrays. However, their scalability is constrained by reliance on volatile thermo-optic tuning, which incurs high power consumption, large footprints, and thermal cross-talk. Chalcogenide phase-change materials (PCMs) offer a superior alternative because of their nonvolatility and substantial optical contrast, yet challenges such as optical loss and bit precision have severely hindered their large-scale adoption. Here, we demonstrate low-loss, multibit control of the PCM Sb<sub>2</sub>Se<sub>3</sub> using a closed-loop "program-and-verify" approach. We integrate electrically reconfigurable PCM gates into 300-millimeter silicon photonic platforms, implementing both circulating and forward Mach-Zehnder interferometer meshes. The circulating mesh enables broadband switching fabrics and high-<i>Q</i> coupled resonators with unprecedented local control of coupling rates, while the forward mesh supports spatial mode sorting. These results establish a scalable, nonvolatile photonic programmable gate array enabled by PCMs, opening pathways to general-purpose, on-chip programmable photonic systems. Photonics ; Programmable logic array ; Simple programmable logic device ; Programmable logic device ; Scalability ; Interferometry ; Field-programmable gate array ; Macrocell array ; Logic gate ; Electronic circuit Phase-change materials and chalcogenides ; Neural Networks and Reservoir Computing ; Metamaterials and Metasurfaces Applications
Authors: Zhaozhi Wang | Dongxu Duan | Lei Yang | Xu Bai | Zhibin Jiao | C.L. Wu | Jier Zhao | Zheng Zhang
Source: Biomimetics (article, 2026-04-06)
Field: Materials Science — Biomaterials

Synergistic Strengthening and Toughening of 3D-Printed Bioinspired Alumina Composites with a Multi-Scale Bouligand Structure Inspired by the Bouligand helicoidal architecture of the dactyl club of the peacock mantis shrimp, this study employed direct ink writing (DIW) 3D printing to construct a three-level synergistic toughening system composed of nano-SiO2, microscale flake alumina, and a macroscale helicoidal structure. The effects of nano-SiO2 content, Bouligand helix angle, and flake alumina content on the flexural strength and fracture toughness of the composite ceramics were systematically investigated. The results showed that the optimal nano-SiO2 addition was 7 wt%, yielding a fracture toughness of 1.03 MPa·m1/2, which was 13% higher than that of pure alumina. The introduced intergranular glassy phase transformed the rigid grain-boundary bonding into a moderately strong gradient interface, resulting in higher fracture toughness for all SiO2-containing samples than for pure alumina. The Bouligand structure further increased the fracture toughness to a maximum of 1.45 MPa·m1/2 at a helix angle of 10°, representing a 39% improvement over the 0° sample. When microscale flake alumina was incorporated into the optimal matrix containing 7 wt% SiO2, the best overall mechanical performance was achieved at a flake alumina content of 5 wt%, where the flakes directly dissipated fracture energy through pull-out, fracture, and bridging mechanisms. The synergistic effect of the three structural levels was most pronounced at a helix angle of 20°, at which the sample containing 5 wt% flake alumina achieved a fracture toughness of 2.07 MPa·m1/2 with almost no loss in flexural strength, corresponding to a 113% improvement over the sample without flake alumina. These results demonstrate that three-level synergy can be achieved through nanoscale interfacial optimization, microscale energy dissipation by reinforcing phases, and macroscale crack deflection induced by the helicoidal structure, thereby providing important theoretical and experimental support for the multiscale design of high-performance bioinspired ceramic materials. Flake ; Fracture toughness ; Toughness ; Microscale chemistry ; Flexural strength ; Composite number ; Toughening ; Ceramic Calcium Carbonate Crystallization and Inhibition ; Additive Manufacturing and 3D Printing Technologies ; Bone Tissue Engineering Materials
Authors: Shuangli Dong | Xinyu Liu | Yao Ji | Qinyuan Zhang
Source: Journal of the American Ceramic Society (article, 2026-01-30)
Field: Materials Science — Ceramics and Composites

Rationalizing Laser‐Glass Design Through Congruently Melting Compounds and Multiscale Structure‐Property Relations ABSTRACT The amorphous structure and complex local environment of rare‐earth ions in laser glasses have long hindered the prediction of spectroscopic properties and the quantification of composition–structure–property (C–S–P) relationships. This has led to a heavy reliance on trial‐and‐error approaches in material development. In this study, we demonstrate through molecular‐dynamics simulations and experiments that the short‐ and medium‐range structure of a glass can be effectively represented as a statistical ensemble of its nearest‐neighboring congruently melting compounds (CMCs). This modeling approach remains robust even for the chemically complex SiO 2 ‐B 2 O 3 ‐BaO system containing two network formers. Using this approach, we predicted the local environment of Nd 3 + ions and 15 spectroscopic properties across three emission bands (894, 1070, and 1334 nm), with relative errors below 10%. We further developed a high‐throughput computational framework to construct a C–S–P database encompassing over 1000 compositions and generated multi‐dimensional luminescence maps. This framework enables the rapid identification of compositions that satisfy multiple performance targets, offering a rational and efficient pathway for the tailored design of laser glasses. Amorphous solid ; Luminescence ; Construct (python library) ; Ion ; Identification (biology) ; Complex system Glass properties and applications ; Luminescence Properties of Advanced Materials ; Laser Material Processing Techniques
Authors: Sachin S. Sapatnekar
Source: arXiv (Cornell University) (article, 2026-03-15)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Invited: Toward Accurate, Large-scale Electromigration Analysis and Optimization in Integrated Systems Electromigration, a significant lifetime reliability concern in highperformance integrated circuits, is projected to grow even more important in future heterogeneously integrated systems that will service higher current loads. Today, EM checks are primarily based on rule-based methods, but these have known limitations. In recent years, there has been remarkable progress in enabling fast EM computations based on more accurate physics-based models, but such methods have not yet moved from research to practice. This paper overviews physics-based EM models, contrasts them with empirical models, and outlines several open problems that must be solved in order to enable accurate physics-based and circuit-aware EM analysis and optimization in future integrated systems. Reliability (semiconductor) ; Electromigration ; Computation ; Order (exchange) ; Service (business) Copper Interconnects and Reliability ; Advancements in Photolithography Techniques ; Surface and Thin Film Phenomena
Authors: Qiuhao Xia | Lin Luo | Yerhazi Yerzati | Mian Muhammad Ahmed | Yonghao Chen | Shiwei Wang | Jiangnan Qin | Liping Chen | Qiang Jin | Zhe Guo | Rui Zhang
Source: Frontiers in Plant Science (article, 2026-02-06)
Field: Chemistry — Analytical Chemistry

Near-infrared prediction of tannin content in walnut kernels using wavelet transform combined with interpretable machine learning models The study demonstrates that combining mathematical transformations with wavelet transform can effectively improve the prediction accuracy of models for tannin content in walnut kernels. The RF model based on processed spectral data showed strong performance, indicating its potential for rapid and non-destructive tannin quantification. The use of SHAP algorithm further enhances model interpretability. These findings provide a valuable reference for the accurate prediction of tannin content in walnut kernels and may support quality control in walnut production and processing. Tannin ; Pattern recognition (psychology) ; Content (measure theory) ; Wavelet transform ; Wavelet ; Quality (philosophy) Spectroscopy and Chemometric Analyses ; Smart Agriculture and AI ; Remote Sensing in Agriculture