Results 101 to 110 of about 603,627 (298)

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

Copper Nanocrystallization in Anodic Oxide Films of Ti–Cu‐Based Bulk Metallic Glass and Its Effect on the Corrosion Resistance and Cytocompatibility

Advanced Engineering Materials, EarlyView.
Viktoriia Shtefan, Thorgund Nemec, Ute Hempel, Annett Gebert and coworkers demonstrate that anodic treatment of Ti–Cu‐based metallic glass in a nontoxic pyrophosphate electrolyte forms a protective bilayered Ti/Zr‐oxide film enriched with Cu nanocrystals.
Viktoriia Shtefan, Nora Fernández Navas, Thorgund Nemec, Ivan Kaban, Ute Hempel, Andrea Voss, Volker Hoffmann, Darius Pohl, Annett Gebert   +8 more
wiley   +1 more source

Systematic analysis, aggregation and visualisation of interaction fingerprints for molecular dynamics simulation data

Journal of Cheminformatics
Computational methods such as molecular docking or molecular dynamics (MD) simulations have been developed to simulate and explore the interactions between biomolecules.
Sabrina Jaeger-Honz, Karsten Klein, Falk Schreiber   +2 more
doaj   +1 more source

Computational analysis of Allium sativum compounds to identify thermolabile hemolysin inhibitors against Vibrio alginolyticus in shrimp

Journal of Advanced Biotechnology and Experimental Therapeutics
Vibrio alginolyticus is one of the major disease-causing bacteria in shrimp aquaculture. The widespread use of antibiotics in shrimp aquaculture to treat bacterial diseases has raised concerns about antibiotic resistance.
Sayed Mashequl Bari, Nafees Bin Reza, Meamaching Marma, Sk. Foisal Ahmed, Md Arif Hussain, Md Naimuddin Jabed, Md Alomgir Hossain, Maria Manzoor, Md Saiful Alam   +8 more
doaj   +1 more source

Running Simple MD Simulations

Scientific software can be confusing, particularly when you're doing something that the software isn't primarily intended for.
openaire   +1 more source

Direct Metal Deposition of Graphene–Ti28Nb35.4Zr Matrix Composites With Enhanced Mechanical, Corrosion, and Biocompatibility Properties for Bone Implants

Advanced Engineering Materials, EarlyView.
Graphene nanoplatelet (0.1 wt.%) reinforcement significantly enhances the performance of β Ti‐28Nb‐35.4Zr alloy. Grain refinement, reduced water contact angle, and improved surface characteristics promote osteoblast adhesion and complete surface coverage after 7 days.
Khurram Munir, Jixing Lin, Yuncang Li, Li Zhu, Paul F. A. Wright, Cuie Wen   +5 more
wiley   +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

Molecular dynamics simulations and linear response theories jointly describe biphasic responses of myoglobin relaxation and reveal evolutionarily conserved frequent communicators

Biophysics and Physicobiology, 2019
In this study, we provide a time-dependent mechanical model, taking advantage of molecular dynamics simulations, quasiharmonic analysis of molecular dynamics trajectories, and time-dependent linear response theories to describe vibrational energy ...
Bang-Chieh Huang, Lee-Wei Yang
doaj   +1 more source

Realistic interatomic potential for MD simulations

, 2002
MikTex v.2.1 (AMS-TEX),11 pages, 3 EPS ...
Eremeichenkova, Yu.V., Metlov, L.S., Morozov, A.F.   +2 more
openaire   +3 more sources

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