Results 201 to 210 of about 156,250 (254)

Optical Properties of Silver-Mediated DNA from Molecular Dynamics and Time Dependent Density Functional Theory. [PDF]

Int J Mol Sci, 2018
Makkonen E, Rinke P, Lopez-Acevedo O, Chen X.   +3 more
europepmc   +1 more source

Soft Mechanical‐Electrical Logic Using Liquid Metal‐Filled 3D‐Printed Architectures

Advanced Engineering Materials, EarlyView.
We present 3D‐printed soft mechanical–electrical logic elements that use liquid metal–filled silicone tubes actuated by thermoplastic polyurethane/polylactic acid (TPU/PLA) architectures to produce Boolean operations. Complementary normally open and normally closed unit cells perform repeatable binary transitions and can be combined into more complex ...
Christoph Lehmann, Ryan Kalgreen, Laura M. Comella   +2 more
wiley   +1 more source

Predicting Phosphorescence Rates of Light Organic Molecules Using Time-Dependent Density Functional Theory and the Path Integral Approach to Dynamics. [PDF]

J Chem Theory Comput, 2019
de Souza B, Farias G, Neese F, Izsák R.
europepmc   +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

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

Natural Bone‐Derived Ceramic Scaffolds Functionalized with Chitosan‐Gold, Chitosan‐Magnesium, and Chitosan‐Zinc for Enhanced Antibacterial Activity

Advanced Engineering Materials, EarlyView.
This study reports the development of antibacterial ceramic scaffolds derived from natural bovine bone. The bones were processed through sequential boiling and hydrogen peroxide treatment to remove organic matter, producing porous, mineral‐rich scaffolds.
Mohamad Hassan Taherian, Anh Thi Le, Anh Thi Van Le, Dung My Thi Dang, Tin Chanh Duc Doan, Chien Mau Dang, Martin Bolduc   +6 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

From Shear to Sound: Mechanics–Acoustics Mapping of TPMS Lattices

Advanced Engineering Materials, EarlyView.
Triply periodic minimal surface (TPMS) lattices are mapped across mechanical and acoustic performance, revealing that descriptors validated in compression fail under shear. First‐time comparison with trusses included. A transition from porous to resonance‐driven absorption emerges at 25% density.
Lucía Doyle, María Ángeles Navacerrada, Johan Christensen, Carlos González   +3 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