Results 61 to 70 of about 169,382 (267)

Multimodal Data‐Driven Microstructure Characterization

Advanced Engineering Materials, EarlyView.
A self‐consistent autonomous workflow for EBSP‐based microstructure segmentation by integrating PCA, GMM clustering, and cNMF with information‐theoretic parameter selection, requiring no user input. An optimal ROI size related to characteristic grain size is identified.
Qi Zhang, Santiago Benito, Özge Özgün, Sebastian Weber, Markus Stricker   +4 more
wiley   +1 more source

En route for molecular dynamics simulation of a living cell

Fundamental Research
Creating an in silico all-atom whole-cell model for molecular dynamics (MD) simulation is one of the best ways to quantitatively understand the basic structure and function of cells in terms of the laws of physics and chemistry. The heavy use of graphics
Yibo Wang, Cong Zhang, Ke Tang, Xiaohui Wang   +3 more
doaj   +1 more source

MD simulation trajectories

Abstract: The SARS-CoV-2 pandemic has caused a global health crisis due to its high pathogenicity. The SARS-Unique Domain (SUD) in the non-structural protein Nsp3 of SARS-CoV-2 is hypothesized to play a critical role in viral replication and pathogenesis by interacting with host RNA G-quadruplex (G4) structures, but the molecular mechanisms remain ...
openaire   +1 more source

In Situ Micromechanical Study of Bimodal γ′–γ″ Precipitate Assemblies in Ni–Cr–Al–Nb Superalloy

Advanced Engineering Materials, EarlyView.
A Ni–Cr–Al–Nb superalloy with a bimodal γ′–γ″ precipitate distribution is developed. Composite precipitate assemblies form through heterogeneous nucleation, effectively impeding dislocation motion. Micropillar compression reveals high strength at room and elevated temperatures, governed by precipitate shearing, with coupled faulting mechanisms ...
Ujjval Bansal, Tae‐Hyeok Kang, Pyuck‐Pa Choi, Subin Lee, Christoph Kirchlechner   +4 more
wiley   +1 more source

Electrochemical Behavior of Flame‐Sprayed Sc‐Doped AlCoCrFeMo High‐Entropy Alloy Coatings in 3.5% Sodium Chloride Solution

Advanced Engineering Materials, EarlyView.
Scandium (Sc)‐doped AlCoCrFeMo HEA coatings are fabricated via flame spraying with 0.1, 0.3, and 0.5 wt% Sc additions. Among these, the HEA‐Sc0.3 coating exhibits the highest corrosion resistance, indicated by a more positive corrosion potential and lower current density.
Pankaj Kumar, Akash Vyas, Mohammad Aatif Qazi, Nashit Jalal, Maria Ophelia Jarligo, Mostafa Yakout, Jing Liu, André McDonald   +7 more
wiley   +1 more source

Advances in the Application of Molecular Dynamics to Plant Protein, Lipid and Polysaccharide

Shipin gongye ke-ji
Food ingredients undergo complex changes during processing, and it is difficult to predict and analyze test results at the molecular level using traditional methods.
Ying SUN, Xuwei FANG, Feiran YANG, Shen LIU, Binglin LU, Juyang ZHAO, Lianzhou JIANG   +6 more
doaj   +1 more source

Energetics of cosolvent effect on peptide aggregation

Biophysics and Physicobiology, 2019
The cosolvent effect on the equilibrium of peptide aggregation is reviewed from the energetic perspective. It is shown that the excess chemical potential is stationary against the variation of the distribution function for the configuration of a flexible
Nobuyuki Matubayasi, Keiichi Masutani
doaj   +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

Modeling Dislocation Cutting of γ′ Precipitates in Ni‐Base Superalloys: Linking Atomistic and Dislocation Dynamics Simulations

Advanced Engineering Materials, EarlyView.
Dislocation cutting of γ′ precipitates in Ni‐based superalloys is investigated by linking atomistic simulations with discrete dislocation dynamics. The critical cutting stress is shown to be governed by the antiphase boundary energy, while line tension effects promote edge‐preferred cutting.
Frédéric Houllé, Siwen Gao, Marc Fivel, Anxin Ma, Daria Smirnova, Sriram Anand, Arun Prakash, Julien Guénolé, Alexander Hartmaier, Erik Bitzek   +9 more
wiley   +1 more source

Triple Junctions as Dislocation‐Like Defects: The Role of Grain Boundary Crystallography Revealed by Experiment and Atomistic Simulation

Advanced Engineering Materials, EarlyView.
Grain boundary triple junctions are an essential ingredient of the microstructure of polycrystalline materials. In this study, a triple junction is observed using atomic‐resolution scanning transmission electron microscopy and characterized. Computer simulations reveal that the junction has a dislocation character that is determined by the joining ...
Tobias Brink, Saba Saood, Peter Schweizer, Jörg Neugebauer, Gerhard Dehm   +4 more
wiley   +1 more source