Results 101 to 110 of about 8,716,920 (283)

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

Transient Interdomain Interactions Modulate the Monomeric Structural Ensemble and Self‐Assembly of Huntingtin Exon 1

Advanced Science
Polyglutamine (polyQ) tract length expansion (≥ 36 residues) within the N‐terminal exon‐1 of Huntingtin (Httex1) leads to Huntington's disease, a neurodegenerative condition marked by the presence of intranuclear Htt inclusions.
Priyesh Mohanty, Tien Minh Phan, Jeetain Mittal   +2 more
doaj   +1 more source

GPU-accelerated molecular dynamics simulation of solid covalent crystals

, 2012
Graphics processing unit (GPU) is becoming a powerful computational tool in science and engineering. In this paper, different from previous molecular dynamics (MD) simulation with pair potentials and many-body potentials, two MD simulation algorithms ...
Hou, Chaofeng, Ge, Wei, Hou, CF
core   +1 more source

Symmetry‐Guided Multifunctional Acoustic System Based on Mechanically Actuated Sonic Crystals

Advanced Engineering Materials, EarlyView.
This study presents the design, simulation, and experimental validation of amultifunctional acoustic metamaterial based on rotationally engineered sonic crystals.By tuning cylinder orientations, controllable band gaps and six distinct functionalities—including switching, topological insulation, beam splitting, and logic operations—areachieved ...
Yuanyan Zhao, Sriram Subramanian, Gianluca Memoli   +2 more
wiley   +1 more source

Machine Learning‐Supported Analysis for Predicting and Visualizing Nonlinear Relationships Between Material Properties in Electroplated Chromium Layers

Advanced Engineering Materials, EarlyView.
This study applies machine learning regression to predict chromium layer thickness in decorative trivalent chromium electroplating, using 441 experiments from laboratory‐scale (1L) and pilot‐scale (14L) setups. Tree‐based models, particularly CatBoost, outperformed linear regression by capturing nonlinear parameter interactions (R2$R^2$ up to 0.77 ...
Christoph Baumer, Christopher Mai, Luca Eisentraut, Andreas Bund, Ricardo Buettner   +4 more
wiley   +1 more source

Molecular dynamics simulation of methane hydrate dissociation by depressurisation

, 2013
Methane (CH4) hydrate dissociation and the mechanism by depressurisation are investigated by molecular dynamics (MD) simulation. The hydrate decomposition processes are studied by the vacuum removal method' and the normal method.
Li, Bo, Chen, ZhaoYang, Xu, ChunGang, Li, XiaoSen, Yan, KeFeng   +4 more
core   +1 more source

Adaptive equilibration of molecular dynamics simulations

Computer Physics Communications
We present a systematic framework for shortening and automating molecular dynamics equilibration through improved position initialization methods and uncertainty quantification analysis, using the Yukawa one-component plasma as an exemplar system. Our comprehensive evaluation of seven initialization approaches (uniform random, uniform random with ...
Luciano G. Silvestri, Zachary A. Johnson, Michael S. Murillo   +2 more
openaire   +3 more sources

High‐Resolution Corrosion Fingerprinting of Alloy Libraries via Microdroplet Spectroelectrochemistry

Advanced Engineering Materials, EarlyView.
Ionic‐liquid microdroplet spectroelectrochemistry enables stable, localized electrochemical measurements over extended timescales. By coupling impedance spectroscopy, wetting analysis, finite‐element simulations, and operando Raman spectroscopy, it disentangles geometrical and electrochemical effects, opening new opportunities for rapid corrosion ...
Ekaterina Kurchavova, Oumaïma Gharbi, Mireille Turmine, Vincent Vivier   +3 more
wiley   +1 more source

OntOMat: Toward Ontology‐Based Product and Process Design Engineering and Optimization Solutions Fueling Circular Value Chains

Advanced Engineering Materials, EarlyView.
The OntOMat ontology establishes a structured framework for polymer matrix fiber reinforced composite materials, integrating manufacturing processes, characterization methods, and multiscale design through the VDI/VDE 3682 formalized process description standard.
Nicolas Christ, Jörg Hohe, Martin Kördel, Michael Giese, Niklas Toffert, Christian Seidel, Olaf Rehme, Patrik Schneider, Oliver Focke, Elie Abi Aoun, Claas Falldorf, Beñat Gutierrez, Alexandra Kühn, Sven Torstrick-von der Lieth, Christoph Herden, Erik Johannsen, Jan‐Uwe R. Schmidt, Felix Winkelmann, Andreas Schott, Daniel Schott   +19 more
wiley   +1 more source

Introduction to practice of molecular simulation : molecular dynamics, Monte Carlo, Brownian dynamics, Lattice Boltzmann, dissipative particle dynamics /

, 2011
This book presents the most important and main concepts of the molecular and microsimulation techniques. It€enables readers to improve their skills for developing simulation programs by providing physical problems and sample simulation programs for them ...
Satoh, Akira.
core