Results 171 to 180 of about 108,372 (285)

Computational study of permeability in cardboard coating layers

open access: yesAIChE Journal, EarlyView.
Abstract We develop a virtual material structure model based on a combination of tessellations and Gaussian random fields for a coating layer of paperboard used for packaging and designed to facilitate printing on the surface. To fit the model to tomographic image data acquired using combined focused ion beam and scanning electron microscopy (FIB‐SEM),
Sandra Barman   +6 more
wiley   +1 more source

A Comprehensive Assessment and Benchmark Study of Large Atomistic Foundation Models for Phonons

open access: yesAdvanced Intelligent Discovery, EarlyView.
We benchmark six large atomistic foundation models on 2429 crystalline materials for phonon transport properties. The rapid development of universal machine learning potentials (uMLPs) has enabled efficient, accurate predictions of diverse material properties across broad chemical spaces.
Md Zaibul Anam   +5 more
wiley   +1 more source

Interpretable Machine Learning for Solvent‐Dependent Carrier Mobility in Solution‐Processed Organic Thin Films

open access: yesAdvanced Intelligent Discovery, EarlyView.
This work establishes a correlation between solvent properties and the charge transport performance of solution‐processed organic thin films through interpretable machine learning. Strong dispersion interactions (δD), moderate hydrogen bonding (δH), closely matching and compatible with the solute (quadruple thiophene), and a small molar volume (MolVol)
Tianhao Tan, Lian Duan, Dong Wang
wiley   +1 more source

Artificial Intelligence for Multiscale Modeling in Solid‐State Physics and Chemistry: A Comprehensive Review

open access: yesAdvanced Intelligent Systems, EarlyView.
This review explores the transformative impact of artificial intelligence on multiscale modeling in materials research. It highlights advancements such as machine learning force fields and graph neural networks, which enhance predictive capabilities while reducing computational costs in various applications.
Artem Maevskiy   +2 more
wiley   +1 more source

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