Results 91 to 100 of about 321,840 (265)

Thermal transport mechanisms in ZIFs

Nature Communications
Zeolitic imidazolate frameworks (ZIFs), a subclass of metal-organic frameworks (MOFs), exhibit tunable thermal conductivity, which is crucial for applications such as gas adsorption, catalysis, and energy storage.
Xiaoqi Zhang, Senja Barthel, Yutao Li, Berend Smit, Raffaela Cabriolu   +4 more
doaj   +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

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

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

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

Molecular Simulations of Energy Materials

Molecules
The accelerating demand for energy, coupled with the ongoing depletion of conventional energy resources and environmental problems, poses a critical challenge to the scientific community [...]
Chihaia, Viorel, Sutmann, Godehard
openaire   +4 more sources

Extrusion‐Based Additive Manufacturing of Advanced Ceramics: Strengthening Mechanisms and Process Optimization Review

Advanced Engineering Materials, EarlyView.
This review comprehensively evaluates extrusion‐based additive manufacturing for advanced ceramics, detailing feedstock options and key process parameters. By critically addressing defect mechanisms like porosity and cracking, the work highlights optimization strategies through machine learning and advanced postprocessing.
Meisam Bakhtiari, Mohammad Hadi Sheikh‐Ansari, Avinash Borgaonkar, Mehran Dadkhah, Abdollah Saboori   +4 more
wiley   +1 more source

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

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

FRET analysis of the unwrapping of nucleosomal DNA containing a sequence characteristic of the + 1 nucleosome

Scientific Reports
Sequence-dependent mechanical properties of DNA could play essential roles in nuclear processes by affecting histone-DNA interactions. Previously, we found that the DNA entry site of the first nucleosomes from the transcription start site (+ 1 nucleosome)
Tomoko Sunami, Di Luo, Shoko Sato, Junko Kato, Miki Yamanaka, Ken Akamatsu, Hitoshi Kurumizaka, Hidetoshi Kono   +7 more
doaj   +1 more source