3 papers
cond-mat.mtrl-sci2025
From cluster to nanocrystal: the continuous evolution and critical size of copper clusters revealed by machine learning
Hongsheng Liu, Luneng Zhao, Yaning Li +5
The evolution of cluster structure with size and the critical size for the transition from cluster to nanocrystal have long been fundamental problems in nanoscience. Due to limitat…
cond-mat.mtrl-sci2025
Predicting Methane Adsorption in Metal-Substituted MOFs: A Comparative Study between Density Functional Theory and Machine Learning
Karim Aljamal, Xiao Wang
Metal-organic frameworks (MOFs) are promising materials for methane capture due to their high surface area and tunable properties. Metal substitution represents a powerful strategy…
cond-mat.mtrl-sci2024
Theoretical Studies on Sodium Storage Mechanism in Hard Carbon Anodes of Sodium-Ion Batteries: Molecular Simulations Based on Machine Learning Force Fields
Zhaoming Wang, Guanghui Shi, Guanghui Wang +3
Sodium-ion batteries (SIBs) have garnered significant attention in recent years as a promising alternative to lithium-ion batteries (LIBs) due to their low cost, abundant sodium re…