Results 211 to 220 of about 129,306 (313)

Toward Knowledge‐Based Workflows: A Semantic Approach to Atomistic Simulations for Mechanical and Thermodynamic Properties

Advanced Engineering Materials, EarlyView.
Knowledge‐based atomistic workflows are presented for mechanical and thermodynamic properties. By coupling modular simulations with ontology‐aligned metadata and provenance, Fe case studies on elastic behavior, defects, thermal properties, and Hall–Petch strengthening reveal how FAIR, queryable, and reusable simulation data can be generated. Mechanical
Abril Azócar Guzmán, Hoang‐Thien Luu, Sarath Menon, Tilmann Hickel, Nina Merkert, Stefan Sandfeld   +5 more
wiley   +1 more source

Automated Discovery of Algorithms for Molecular Electronic Structure Calculations Using Physics-Informed Program Synthesis. [PDF]

J Am Chem Soc
Acheson K, Turanyi R, Habershon S.
europepmc   +1 more source

An Experimental High‐Throughput Approach for the Screening of Hard Magnet Materials

Advanced Engineering Materials, EarlyView.
An entire workflow for the high‐throughput characterization and analysis of compositionally graded magnetic films is presented. Characterization protocols, data management tools and data analysis approaches are illustrated with test case Sm(Fe, V)12 based films.
William Rigaut, Pierre Le Berre, Hamdi Jaballah, Lukas Fink, Victor Poline, Richard Haettel, Stéphane Grenier, Gilbert Chahine, Ewen Bellec, Guillaume Buatier, Wilfried Hortschitz, Santa Pile, Thomas Schrefl, Nils Blanc, Yuan Hong, Thibaut Devillers, Nora M. Dempsey   +16 more
wiley   +1 more source

Impact of measurement noise on escaping saddles in variational quantum algorithms. [PDF]

Sci Rep
Kaminishi E, Mori T, Sugawara M, Yamamoto N.   +3 more
europepmc   +1 more source

Molecular Dynamics Studies of Shape Memory Polymers: From Bead–Spring Models to Atomistic Simulations

Advanced Engineering Materials, EarlyView.
Coarse‐grained (left) and atomistic (right) models of the shape memory polymer ESTANE ETE 75DT3 are shown schematically. The two representations bridge molecular detail and mesoscopic description. Both models capture shape memory behavior, linking segmental mobility and conformational relaxation of anisotropic chains to macroscopic recovery, and ...
Fathollah Varnik
wiley   +1 more source

Enhancing Bubble Removal in Geometry‐Optimized Electrodes

Advanced Engineering Materials, EarlyView.
3D‐printed lattice electrodes outperform stochastic foams in alkaline water electrolysis despite 20%–25% lower surface area. Straight flow channels generate Venturi‐like bubble entrainment, suppressing gas accumulation that renders foam interiors electrochemically inactive.
Florian Wiesner, Peter Förster, Alexander Limper, Anselm Brodersen, Matthias Wessling, John Linkhorst   +5 more
wiley   +1 more source

A fourth-order exponential time differencing scheme with real and distinct poles rational approximation for solving non-linear reaction-diffusion systems. [PDF]

J Comput Appl Math
Attipoe WK, Kleefeld A, Asante-Asamani EO.   +2 more
europepmc   +1 more source

Microstructure Reconstruction in Battery Electrodes Using Machine Learning Based on Low‐Voltage Focused Ion Beam–Scanning Electron Microscopy Tomography Images

Advanced Engineering Materials, EarlyView.
Low‐voltage FIB‐SEM tomography combined with a image preprocessing pipeline improves phase contrast and enables reliable machine‐learning segmentation of conductive networks in lithium‐ion battery electrodes. Structural descriptors are extracted from segmented images, done semimanually and automated, and compared.
Lisa Beran, Vincent Nebel, Dominik Perius, Kshitij Kumar, Yannis Heim, Laura Bies, Tobias Kraus   +6 more
wiley   +1 more source

Fast Estimation and Valid Statistical Inference for Mixed-Effect Location-Scale Models Using Variational Inference. [PDF]

Stat Med
Wu BP, Hedeker D.
europepmc   +1 more source

Influence of Geometric Design on Mechanical Performance of Auxetic Metastructure

Advanced Engineering Materials, EarlyView.
Strategic geometric reinforcement transforms auxetic performance. This study evaluates 3D‐printed arrowhead metastructures, revealing that a modified design with local ring reinforcement suppresses premature failure to achieve superior energy absorption and structural efficiency.
Muhammad Gulzari, Supharoek Sornsomrit, Muhammad Ayaz Akbar, Stephan Rudykh   +3 more
wiley   +1 more source