Results 71 to 80 of about 169,382 (267)

Active Corrosion Protection of Sintered AA7075 Aluminum Alloy via Mn Powder Addition

Advanced Engineering Materials, EarlyView.
AA7075 containing Mn‐rich particles is fabricated via spark plasma sintering using AA7075 and Mn powders. Corrosion resistance is evaluated through dip‐and‐dry tests using 0.1 M NaCl (pH 6.0), and mass loss decreases with increasing Mn addition. Mn‐rich particles function as a source of Mn ions, and formation of Mn‐accumulation films on Cu‐containing ...
Ko Ebina, Masashi Nishimoto, Izumi Muto
wiley   +1 more source

MD-simulations-of-b0,+AT

cMD and ASMD simulations of article about b0,+AT. Input parameters.
openaire   +2 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

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

Design of radionuclide separations based on MD simulations

Analytica Chimica Acta
The development of selective materials for radionuclide separation is often a long and costly process, requiring labor-intensive chemical separations and extensive optimization. To streamline the development of selective materials, this study explores MD simulations to accelerate the identification of optimal separation conditions, extractant ...
I. Giménez, G. Sormani, A. Rodríguez, A. Hassanali, H. Bagán, A. Tarancón   +5 more
openaire   +3 more sources

Semantic Modeling in Materials Science and Engineering With Platform MaterialDigital Core Ontology 3.0

Advanced Engineering Materials, EarlyView.
The community‐driven Platform MaterialDigital Core Ontology (PMDco) 3.0 is introduced as a Basic Formal Ontology‐aligned semantic backbone for the processing–structure–properties paradigm in Materials Science and Engineering. Modular engineering, automated releases, and validation workflows are highlighted and key semantic patterns for materials ...
Markus Schilling, Philipp von Hartrott, Jörg Waitelonis, Thomas Hanke, Henk Birkholz, Hossein Beygi Nasrabadi, Khashayar Razghandi, Kamilla Zaripova, Felix Thonagel, Fabian Neuhaus, Martin Glauer, Lars Vogt, Harald Sack, Lutz Mädler, Bernd Bayerlein, Chris Eberl   +15 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

Inferring DNA Kinkability from Biased MD Simulations

Journal of Chemical Theory and Computation
In several biological processes, such as looping, supercoiling and DNA-protein interactions, DNA is subject to very strong deformations. While coarse-grained models often approximate DNA as a smoothly bendable polymer, experimental and theoretical studies demonstrated that mechanical stress can induce localized kinks.
Arianna Fassino, Enrico Carlon, Aderik Voorspoels   +2 more
openaire   +2 more sources

Foundational Machine‐Learning Interatomic Potential for Simulating Chemically Complex Ni‐Based Superalloys

Advanced Engineering Materials, EarlyView.
We apply a foundational machine‐learning interatomic potential based on the graph atomic cluster expansion (GRACE) to simulate the commercial Ni‐based single‐crystal superalloy CMSX‐4. Hybrid Monte‐Carlo/molecular dynamics sampling resolves short‐range order in the γ phase and L12 sublattice occupancies in the γ’ phase and connects them to stacking ...
Aditya Vishwakarma, Sarath Menon, Fritz Körmann, Thomas Hammerschmidt, Ralf Drautz   +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