Iron-based metal–organic frameworks and derivatives for electrochemical energy storage and conversion

KA Adegoke, AK Oyebamiji, AO Adeola… - Coordination Chemistry …, 2024 - Elsevier
Renewable energy remains a prominent research hotspot because of its potential to reduce
the global reliance on fossil fuels, which is experiencing a significant decline. Additionally, it …

Machine learning based asymptotic homogenization and localization: Predictions of key local behaviors of multiscale configurations bearing microstructural varieties

Z Zhou, Y Zhu, X Guo - International Journal for Numerical …, 2023 - Wiley Online Library
In this article, a general framework is devised for reliable predictions over the local
behaviors, such as the failure strength and stress intensity factor, of multiscale configurations …

Generalized Lagrangian heterogeneous multiscale modelling of complex fluids

N Moreno, M Ellero - Journal of Fluid Mechanics, 2023 - cambridge.org
We introduce a fully Lagrangian heterogeneous multiscale method (LHMM) to model
complex fluids with microscopic features that can extend over large spatio/temporal scales …

Identification of dislocation reaction kinetics in complex dislocation networks for continuum modelling using data-driven methods

B Katzer, K Zoller, D Weygand, K Schulz - … of the Mechanics and Physics of …, 2022 - Elsevier
Plastic deformation of metals involves the complex evolution of dislocations forming strongly
connected dislocation networks. These dislocation networks are based on dislocation …

Grain and grain boundary segmentation using machine learning with real and generated datasets

P Warren, N Raju, A Prasad, MS Hossain… - Computational Materials …, 2024 - Elsevier
We report a significantly improved accuracy in grain boundary segmentation using
Convolutional Neural Networks (CNN) trained on a combination of real and generated data …

A multimesh finite element method for integral nonlocal elasticity using mesh-decoupling technique

W Ding, F Semperlotti - International Journal of Mechanical Sciences, 2024 - Elsevier
This study presents a generalized multimesh nonlocal finite element method (M 2-FEM) that
addresses several long-standing challenges in the numerical simulation of Eringen's …

Computational methods for 2D materials modelling

A Carvalho, PE Trevisanutto, S Taioli… - Reports on Progress in …, 2021 - iopscience.iop.org
Materials with thickness ranging from a few nanometers to a single atomic layer present
unprecedented opportunities to investigate new phases of matter constrained to the two …

[HTML][HTML] A probabilistic approach with built-in uncertainty quantification for the calibration of a superelastic constitutive model from full-field strain data

HM Paranjape, KI Aycock, C Bonsignore… - Computational Materials …, 2021 - Elsevier
We implement an approach using Bayesian inference and machine learning to calibrate the
material parameters of a constitutive model for the superelastic deformation of NiTi shape …

[PDF][PDF] A two-level approach to describing the process of composite synthesis

AG Knyazeva - Rev. Adv. Mater. Technol, 2022 - scholar.archive.org
The article describes some problems arising in the construction of models of synthesis of
composites in modern technologies, which allow predicting the evolution of composition and …

Multiscale molecular modelling for the design of nanostructured polymer systems: industrial applications

M Fermeglia, A Mio, S Aulic, D Marson… - … Systems Design & …, 2020 - pubs.rsc.org
One of the major goals of computational materials science is the rapid and accurate
prediction of properties of new materials. In order to design new materials and compositions …