Results 71 to 80 of about 13,453,555 (238)

ML Workflows for Screening Degradation‐Relevant Properties of Forever Chemicals

Advanced Science, EarlyView.
The environmental persistence of per‐ and polyfluoroalkyl substances (PFAS) necessitates efficient remediation strategies. This study presents physics‐informed machine learning workflows that accurately predict critical degradation properties, including bond dissociation energies and polarizability.
Pranoy Ray, Andrew R. Castillo, Manoj Kolel‐Veetil, Surya R. Kalidindi   +3 more
wiley   +1 more source

An Improved Galerkin Framework for Solving Unsteady High-Reynolds Navier–Stokes Equations

Applied Sciences
The numerical simulation of unsteady, high-Reynolds-number incompressible flows governed by the Navier–Stokes (NS) equations presents significant challenges in computational fluid dynamics, primarily concerning numerical stability and computational ...
Jinlin Tang, Qiang Ma
doaj   +1 more source

Space–time proper generalized decompositions for the resolution of transient elastodynamic models [PDF]

, 2013
In this paper, we investigate ability of proper generalized decomposition (PGD) to solve transient elastodynamic models in space–time domain. Classical methods use time integration schemes and an incremental resolution process.
BOUCINHA, Lucas, AMMAR, Amine, GRAVOUIL, Anthony   +2 more
core   +1 more source

Construction of Sabatier Volcanoes for CO2 Hydrogenation to C1‐2 Oxygenates Using Data‐Efficient Machine Learning

Advanced Science, EarlyView.
A new data‐efficient framework combining DFT calculations, a neural network model, and automated graph analysis of catalytic reaction networks is proposed and applied to CO2 hydrogenation on transition metal nanoparticles. The analysis shows how efficient C2 oxygenate production requires a balance between CHx formation, C–C coupling, protonation, and ...
Mikhail V. Polynski, Sergey M. Kozlov
wiley   +1 more source

Multiferroic‐Centric Materials and Systems Engineering for Battery Applications: An Insight Into Mechanisms, Strategies, and Characterizations

Advanced Science, EarlyView.
Multiferroic order parameters – polarization, magnetization, and ferroelastic strain – are positioned as dynamic design variables for batteries. Their mechanistic roles, practical tuning through fabrication and external fields, and ferroic‐resolved characterization routes are unified into a closed‐loop framework, revealing how coupled ferroic responses
Jiaqi Su, Yanda Zhu, Hao Peng, Manman Li, Xuzihan Zhang, Meixiao Wu, Siyuan Zhang, Yuhan Zeng, Jiwen Liao, Ming Luo, Hetaishan Huang, Yutong Wang, Sean Li, Wenxian Li   +13 more
wiley   +1 more source

Generalized Multiscale Finite Element Methods. Nonlinear Elliptic Equations [PDF]

Communications in Computational Physics, 2014
In this paper we use the GeneralizedMultiscale Finite ElementMethod (GMsFEM) framework, introduced in [20], in order to solve nonlinear elliptic equations with high-contrast coefficients. The proposed solution method involves linearizing the equation so that coarse-grid quantities of previous solution iterates can be regarded as auxiliary parameters ...
Efendiev, Yalchin R., Galvis, Juan, Li, Guanglian, Presho, Michael   +3 more
openaire   +3 more sources

Polarization Dynamics in Ferroelectrics: Insights Enabled by Machine Learning Molecular Dynamics

Advanced Science, EarlyView.
Machine learning molecular dynamics is presented as a route to capture polarization switching, domain wall kinetics, topological polar textures, and polar mechanical coupling beyond the limits of conventional atomistic methods. This Perspective surveys recent progress and identifies key methodological directions, including long‐range electrostatics ...
Dongyu Bai, Ri He, Junxian Liu, Liangzhi Kou   +3 more
wiley   +1 more source

Deep Learning Network‐Tailored Microenvironment Matching of 4D Bioprinting Bioactive Scaffolds for Bone Regeneration

Advanced Science, EarlyView.
A DLN dataset was built to analyze MABS composition versus in vitro/in vivo osteogenesis and angiogenesis. An MLP neural network, taking BG morphological parameters as input, extracts bioactive features from these datasets. A rabbit tibial defect model then validates 4D‐printed MABS for adaptability and bone regeneration in critical defects.
Xiongjie Liang, Yuechi Zhang, Weifeng Hu, Shiyan Lv, Fan Jia, Yan Zhang, Feng Wu, Changjiang Yang, Guanqi Zhen, Jinglong Yan, Xu Cui, Wei Zhao, Guanghua Chen   +12 more
wiley   +1 more source

Probing Electrocatalyst Design for Product Selectivity in CO2 Reduction

Advanced Science, EarlyView.
Selective CO2 electroreduction is controlled by catalyst structure, dynamic surface reconstruction, adsorbate interactions, and reaction microenvironment. This review summarizes Cu‐ and non‐Cu‐based catalysts, single‐atom and molecular systems, degradation pathways, and operando/computational strategies for steering CO2RR toward hydrocarbons ...
Suvodeep Sen, Bapan Biswas, Apinya Ngoipala, Julia Wiktor, Ujjwal Pal, Shalini Singh   +5 more
wiley   +1 more source

Latent Diffusion Process With Mechanistic Guidance For Designing Functionally Graded Metamaterials With Perfect Connectivity

Advanced Science, EarlyView.
A latent diffusion‐based framework is proposed for designing functionally graded metamaterials with perfect connectivity. By integrating vector‐quantized latent representations with mechanistic guidance, the framework enables accurate inverse design toward target elastic properties.
Jongbin Yu, Dosung Lee, Namjung Kim
wiley   +1 more source