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Magnetic Moments in Single-Atom Alloys: Trends, Mechanisms, and Implications for Tunable Adsorption

Shengjie Zhang、Collette I. Riviere、M. M. Montemore2026-08-18ACS Physical Chemistry Au

Abstract Single-atom alloys have proven to have promising and unusual catalytic, chemical, and electronic structure properties. However, the mechanism underlying their magnetic states and the effect of these states on their chemical and catalytic properties are not well understood, despite the demonstrated importance…

Catalytic Processes in Materials ScienceElectrocatalysts for Energy ConversionAmmonia Synthesis and Nitrogen Reduction

Mechanisms of microhardness enhancement in ultrasonic vibration-assisted rolling of aluminum microchannels

Mao Zhang、Junru Shi、Hongyu Cheng 等 11 位作者2026-08-18Journal of Materials Research and Technology

Ultrasonic vibration (UV)-assisted forming has been widely applied to enhance the plastic deformation of metals, yet its effects on the forming quality and strengthening behavior of the microstructure of the rolled surface remain insufficiently understood. In this study, UV-assisted rolling was employed to fabricate U…

Metal Forming Simulation TechniquesMicrostructure and mechanical propertiesSurface Treatment and Residual Stress

MULTISCALE MODELING OF THE THERMOMECHANICAL BEHAVIOR OF POLYMERIC AND MOLECULAR ORGANIC SEMICONDUCTORS

Kehinde H. Fagbohungbe2026-08-18UKnowledge (University of Kentucky)

Organic semiconductors, derived from π-conjugated polymers and molecules, enable the development of deformable, stretchable and flexible electronics due to their tunable redox, optical, electronic and mechanical properties. However, an informed understanding of how multi-scale morphological characteristics of the poly…

Organic and Molecular Conductors ResearchOrganic Electronics and PhotovoltaicsAdvanced Physical and Chemical Molecular Interactions

Information Physics of Generative Systems: A Unified Framework for Scheduling, Weighting, Tokenization, Inference, and Training Dynamics

Chao Qin2026-08-18Zenodo (CERN European Organization for Nuclear Research)

The design choices of modern generative systems-noise schedules, EMA weights, VQ codebooks, classifier-free guidance, sampling temperature, learning-rate schedules-are generally treated as independent engineering decisions. This paper shows that they all realize a single information-physics structure with two axes: a…

Machine Learning in Materials ScienceQuantum many-body systemsGenerative Adversarial Networks and Image Synthesis

Control competing pathways in heterogeneous catalysis at atomic resolution

Begüm Yıldırım2026-08-18Zenodo (CERN European Organization for Nuclear Research)

This revised article addresses Q0006, 'Control competing pathways in heterogeneous catalysis at atomic resolution?' using a question-specific mathematical construction rather than a generic logarithmic template. The proposed model, termed the Atomic-Pathway Selectivity Drift Model, uses elementary pathway fluxes J_r,…

Electrocatalysts for Energy ConversionAdvanced Chemical Physics StudiesCatalytic Processes in Materials Science

From ingestion to transformation: in vitro evidence of nanoplastic alterations by biological fluids

Davide Lanzoni、Gabriella F. Schirinzi、Sabrina Gioria 等 9 位作者2026-08-18Food Chemistry

The presence of nanoplastics (NPs) in the environment raises concerns about human exposure, mainly through ingestion. However, little is known about their physicochemical transformations during digestion. This study investigated the behaviour of polystyrene (PS) NPs (350 nm, 500 nm, and a 1:1 mixture) during in vitro…

Microplastics and Plastic PollutionEffects and risks of endocrine disrupting chemicalsCollagen: Extraction and Characterization

Repair of a Complex Ti-6Al-4V Groove by Coaxial Wire Laser Metal Deposition: Process Window, Tensile, and Very-High-Cycle Fatigue Evaluation

Owen Sutherland、Ryan Devine、Yevgen Gorash2026-08-18Journal of Manufacturing and Materials Processing

Ti-6Al-4V has seen widespread adoption in the aerospace industry due to its advantageous material properties, but the alloy is costly to produce with vulnerable supply chains. Repair and remanufacture offer economic and environmental benefits over scrapping components. Powder-based additive-manufacturing processes hav…

Titanium Alloys Microstructure and PropertiesHigh Entropy Alloys StudiesAdditive Manufacturing Materials and Processes

Characterization of chitosan-based composite films with essential oil microcapsules and application for chilled beef preservation

Tanghui Liu、Yan Jiang、Hanqi Yu 等 10 位作者2026-08-18LWT

This study developed an active composite film using chitosan (CS) as the matrix loaded with essential oil microcapsules. The physicochemical properties of essential oil microcapsules encapsulated with different beeswax/soybean oil (BW/SBO) ratios, along with the effects of their addition levels on the properties of co…

Microencapsulation and Drying ProcessesNanocomposite Films for Food PackagingPolymer composites and self-healing

FIRECODE: A Computational Chemistry Workflow Driver and Modular Hub

Nicolò Tampellini2026-08-18The Journal of Open Source Software

Computational chemistry, which seeks to model molecular systems for the extraction of properties of interest, is experiencing a significant renaissance thanks to impressive advances in theoretical models enabling ever-faster simulations of complex processes via density functional theory (DFT), semiempirical methods, a…

Scientific Computing and Data ManagementComputational Drug Discovery MethodsMachine Learning in Materials Science

Experimental measurement and machine learning modeling of BBOT solubility in supercritical carbon dioxide

Nadia Esfandiari、Amir Hossein Sheikhshoaei、Seyed Ali Sajadian 等 4 位作者2026-08-18Scientific Reports

Herein, BBOT solubility in supercritical carbon dioxide was investigated for the first time over a 12–30 MPa pressure range and a 313 to 343 K temperature range. The experimentally determined molar solubility of BBOT in SC-CO 2 was seen to change within the limits of 0.767 × 10⁻ 6 to 2.881 × 10⁻ 6 at 313 K, 0.406 × 10…

Phase Equilibria and ThermodynamicsPolymer Foaming and CompositesCarbon Dioxide Capture Technologies

Protease‐Triggered Chromogenic Release From Peptide‐Modified Calcium Carbonate Microspheres Enables Colorimetric Detection of Porphyromonas gingivalis Activity

Yuki Hiruta、Zhicheng Jin、Mari Adachi 等 10 位作者2026-08-18Advanced Science

Porphyromonas (P.) gingivalis is a Gram-negative anaerobic bacterium with exceptionally high pathogenicity among periodontal pathogens. It is associated not only with periodontal disease but also with various systemic diseases, including Alzheimer's disease, rheumatoid arthritis, and atherosclerosis. Therefore, early…

Antimicrobial Peptides and ActivitiesOral microbiology and periodontitis researchSupramolecular Self-Assembly in Materials

The immobilization and reduction of uranyl (UO22+) by Sulfobacillus thermosulfidooxidans under aerobic conditions

Huaidan Zhang、Yalong Ma、Yi Yang 等 7 位作者2026-08-18Ecotoxicology and Environmental Safety

Uranium (U) released from mining activities poses a threat to human and environmental health. Bioleaching bacteria are common in mining environments and play a significant role in uranium mobility. However, the relationship between the Fe/S-oxidizing bacterium Sulfobacillus thermosulfidooxidans and uranium remains poo…

Metal Extraction and BioleachingNuclear Materials and PropertiesRadioactive element chemistry and processing

Thermodynamics of reversible hydrogen storage with diol/lactone pairs: what effect does the branching of molecules have?

Riko Siewert、Arina V. Elbakari、Artemiy Samarov 等 7 位作者2026-08-18Fuel

Liquid organic hydrogen carriers (LOHCs) based on α,ω-alkanediol/lactone systems offer significantly lower dehydrogenation enthalpies than conventional aromatic carriers. This study investigates how the chain length and branching of alkyl substituents on the lactone ring influence the thermodynamic equilibrium of reve…

Polymer composites and self-healingHybrid Renewable Energy SystemsCarbon dioxide utilization in catalysis

SYNTHESIS OF METAL–ORGANIC FRAMEWORKS

Maryam Abdurakhmonova2026-08-18Zenodo (CERN European Organization for Nuclear Research)

Metal- organic frameworks (MOFs) constitute a promising class of crystalline porous materials formed through the coordination of metal ions or metal clusters with organic bridging ligands. These materials have emerged at the intersection of coordination chemistry, supramolecular chemistry, and materials science. Their…

Metal-Organic Frameworks: Synthesis and ApplicationsMagnetism in coordination complexesSupramolecular Chemistry and Complexes

Engaging Students in Implementing Generative Artificial Intelligence

Teresa M. Crimmins、Kathleen Prudic2026-08-18Prompt A Journal of Academic Writing Assignments

The rapid integration of generative artificial intelligence (GenAI) into educational settings has created both opportunities and challenges for student learning. While GenAI adoption in education continues to grow, instructors remain divided about its educational value and appropriate usage. To further complicate matt…

Machine Learning in Materials ScienceEducational Assessment and PedagogyScience Education and Pedagogy

Design self-healing structural and functional materials

Begüm Yıldırım2026-08-18Zenodo (CERN European Organization for Nuclear Research)

This revised article addresses Q0025, 'Design self-healing structural and functional materials?' using a question-specific mathematical construction rather than a generic logarithmic template. The proposed model, termed the Damage-Recovery Cycle Model, uses damage metric D_n, recovered property P_rec, virgin property…

Smart Materials for ConstructionMicrobial Applications in Construction MaterialsPolymer composites and self-healing

Sieve-retained coarse fraction as a practical descriptor of permeability and fast-drying in extruded red clay ceramics

Vítor de Souza Nandi、Alexandre Zaccaron、Janaina dos Santos Tasca 等 10 位作者2026-08-18Construction and Building Materials

This study evaluated the sieve-retained coarse fraction above 44 µm ( R 44 ) as a practical descriptor of permeability and fast-drying performance in vacuum-extruded red clay ceramics. Ten formulations containing kaolinite-based, muscovite-based, and montmorillonite-based clays were prepared according to a simplex-cen…

Recycling and utilization of industrial and municipal waste in materials productionAdvanced ceramic materials synthesisConcrete and Cement Materials Research

Trade-Offs of Soil Quality, Wheat Yield and Nutrient Efficiency Under Long-Term Combined Chemical and Manure Fertilization in Vertisols

Jiacheng Gu、Yuekai Wang、Xun Xiao 等 8 位作者2026-08-18Agronomy

Organic fertilization is a key strategy for improving soil structure and fertility in China’s Vertisols, yet the trade-offs among soil quality enhancement, grain yield performance, and nutrient use efficiency under different organic amendment regimes remain insufficiently elucidated. Based on a unique 43-year field fe…

Soil Management and Crop YieldSoil Carbon and Nitrogen DynamicsClay minerals and soil interactions

Hybrid Physics-Aware Sparse Neural Networks (Hy-PAS): A Unified Framework for Learning and Solving PDEs

Okaile Marumo、Mavuna Sebapalo、Tshepo Gobonamang2026-08-18Preprints.org

We introduce Hybrid Physics-Aware Sparse Neural Networks (Hy-PAS), a framework for solving ordinary and partial differential equations that reinterprets classical meshless partition-of-unity approximation as a structurally sparse neural network. Each trainable parameter of Hy-PAS corresponds to a concrete physical or…

Machine Learning in Materials ScienceModel Reduction and Neural NetworksNeural Networks and Reservoir Computing