1711 papers
This paper presents an AI-driven framework (AINEOF) that optimizes nanostructured transition-metal electrocatalysts to achieve record-breaking efficiency, durability, and cost-effectiveness in green hydrogen production, significantly outperforming conventional state-of-the-art methods.
This study develops and validates a semi-empirical thermodynamic framework incorporating group-structured molecular descriptors to accurately model the non-ideal vapor–liquid equilibrium behavior of biodiesel–ethanol mixtures, achieving significantly lower prediction errors than conventional Raoult's law.
This study presents a machine-learning framework built on a curated refractory high-entropy alloy dataset that not only achieves high predictive accuracy for phase stability but also reveals that significant mismatches in constituent elements' most stable oxidation states drive intermetallic formation, thereby guiding the successful experimental discovery of new single-phase RHEAs.
This study demonstrates that modifying crosslinked polyethylene (XLPE) with 1.0 phr maleic anhydride (MAH) via melt grafting significantly suppresses water-tree aging and enhances AC breakdown strength, while maintaining favorable dielectric properties.
Novel thermally stable poly(amide-imide)s were successfully synthesized via direct polycondensation of aromatic diamines and dicarboxylic acid derivatives, yielding high-molecular-weight materials with excellent solubility, film-forming ability, and thermal resistance suitable for advanced engineering applications.
This paper presents a unified, implementation-level formulation of the Bond-Orbital Projection (BOP) algorithm for calculating Electron Density of Delocalized Bonds (EDDB), demonstrating through tests on a 360-atom porphyrin nanoring that compact valence basis sets offer a highly efficient and accurate alternative to full natural atomic orbital representations for analyzing delocalization in large molecular systems.
This study presents a computationally efficient numerical model of high-temperature methane pyrolysis under plasma-like thermal gradients, utilizing a PCA-reduced kinetic mechanism that achieves 98.7% methane conversion with high accuracy while accelerating simulation time by a factor of 61.
This study demonstrates that nutritional yeast spent powder (NYSP) serves as an effective clean-label emulsion stabilizer whose performance is pH-dependent, with acidic conditions (pH 3.0–6.0) yielding superior long-term stability through the formation of a space-spanning bulk gel network that suppresses coalescence, despite higher interfacial tension, whereas alkaline conditions lead to phase separation due to diminished continuous-phase structuring.
This study demonstrates that annealing significantly enhances the wear resistance of both neat and graphene-reinforced FFF-printed PLA by increasing crystallinity and mechanical strength, with graphene reinforcement further reducing wear through distinct micro-mechanisms despite a potential increase in friction.
Incorporating oxidized sodium alginate into a polyacrylamide hydrogel electrolyte enhances ionic conductivity, water activity regulation, and Zn²⁺ transport, thereby suppressing side reactions and enabling stable, long-cycle performance in aqueous zinc-ion batteries.