Results 21 to 30 of about 127 (124)

Ontology‐Aligned Structuring and Reuse of Multimodal Materials Data and Workflows Toward Automatic Reproduction

Advanced Engineering Materials, EarlyView.
Reproduction of stacking fault energy calculations from literature with a semi‐automated large language model‐assisted extraction procedure: extraction of simulation protocol, atomistic structures, computational parameters, and reported results, ontology alignment, knowledge graph construction and, finally, recomputation forvalidation.
Sepideh Baghaee Ravari, Abril Azocar Guzman, Sarath Menon, Stefan Sandfeld, Tilmann Hickel, Markus Stricker   +5 more
wiley   +1 more source

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

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

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

Designing Polymer Nanocomposites for X‐Ray Shielding: Mechanisms, Architectures, and Scalable Processing

Advanced Engineering Materials, EarlyView.
This review highlights advances in lightweight, lead‐free polymer nanocomposites for diagnostic X‐ray shielding. By linking filler chemistry, dispersion, architecture, and photon interaction mechanisms, it establishes structure–performance relationships guiding material design.
Aklilu G. Messele, Hossein Ipakchi, Tizazu H. Mekonnen   +2 more
wiley   +1 more source

Human Gut Bacteria and Lipidic Nanoparticles: Particle Composition Predicts Structural Transformation and Bacterial Biocompatibility

Advanced Functional Materials, EarlyView.
Lipidic nanoparticles (LNPs) were incubated with 21 gut bacteria frequently associated with the human microbiome. SAXS revealed that ∼75% of tested species induced structural transformations in monoolein LNPs, whereas phytantriol and phospholipid formulations remained unaffected.
Jonathan Caukwell, Emily L. Gulliver, Livia Salvati Manni, Frithjof Herb, Caitlin Welsh, Samuel C. Forster, Andrew J. Clulow, Wye‐Khay Fong   +7 more
wiley   +1 more source

Spatially Modulated Morphotropic Phase Boundaries in a Compressively Strained Multiferroic Thin Film

Advanced Functional Materials, EarlyView.
ABSTRACT The coexisting rhombohedral‐like (R′, MA) and tetragonal‐like (T′, MC) monoclinic phases in compressively strained bismuth ferrite thin films exhibit exceptional piezoelectric and magnetic properties. While previous studies have largely focused on probing the morphotropic phase boundaries (MPBs) comprising ordered R′/T′ twins, their self ...
Ting‐Ran Liu, Xiangwei Guo, Sajid Husain, Maya Ramesh, Pushpendra Gupta, Darrell Schlom, Ramamoorthy Ramesh, Yu‐Tsun Shao   +7 more
wiley   +1 more source

Exciton Binding Energy of Phosphorescent Emitter Molecules in Organic Light‐Emitting Diodes

Advanced Functional Materials, EarlyView.
Energy level alignment is key to efficient OLED design, yet determining LUMO energies remains challenging. A methodology based on field‐induced dissociation and kinetic Monte Carlo simulations is presented to extract LUMO energies of iridium‐based phosphorescent emitters from their exciton binding energy.
Hiroki Tomita, Lucas R. L. Norg, Patrick Diederen, Clint van Hoesel, Christ H. L. Weijtens, Peter A. Bobbert, Reinder Coehoorn   +6 more
wiley   +1 more source

Interlayer Expansion of Bulk MoS2 via Top‐Down Organic Pillaring Enables Tunable Li+ Intercalation and Controlled Solvent Co‐Intercalation

Advanced Functional Materials, EarlyView.
Top‐down organic pillaring expands the interlayer spacing of bulk‐sized MoS2 particles while preserving the bulk morphology. Operando X‐ray diffraction and electrochemical dilatometry show that MoS2‐bulk undergoes solvent co‐intercalation in diglyme electrolyte, causing large structural expansion, while pillared, expanded MoS2 suppresses solvent uptake
Jaehoon Choi, Pakornrum Tulaphon, Franz Jacobi, Kyeonghyeon Nam, Jameela Karol, Mete B. Durukan, Christoph Scheurer, Desirée Leistenschneider, Simon Fleischmann   +8 more
wiley   +1 more source

Review of Thermally Activated Twisted Coiled Polymer Actuators: A Materials Science Perspective

Advanced Functional Materials, EarlyView.
Thermally activated twisted and coiled polymer actuators (TCPAs) combine lightweight design, large deformation, and scalable fabrication for soft robotic and wearable applications. This review connects polymer structure, processing history, helix geometry, and thermomechanical characterization to actuator performance, highlighting current challenges in
Nadja Schenk, Lukas Benecke, Chokri Cherif, Johannes Mersch   +3 more
wiley   +1 more source