6 papers
When Is Molecular-Dynamics-Predicted Ionic Conductivity Reliable in Solid Electrolytes?
Yiwei You, Shaofei Chen, Zhifeng Wu +4
Molecular dynamics is widely used to predict ionic conductivity in solid electrolytes, but the reliability of these predictions is often difficult to assess. Our analysis identifie…
Solid and Quasi-Solid Electrolytes for Zinc Batteries: Balancing Water Activity, Ion Transport, and Interfaces
Souvik Naskar, Jiaqian Qin, Eric Jianfeng Cheng
Zinc batteries offer a compelling route to safe and low-cost energy storage, yet their reliance on aqueous electrolytes promotes hydrogen evolution, corrosion, cathode dissolution,…
When Literature Data Mislead Artificial Intelligence in Materials Discovery
Qian Wang, Ying Li, Ryuhei Sato +4
Artificial intelligence (AI) increasingly treats scientific literature as a data source for building databases, training predictive models, and guiding discovery. Yet literature-de…
Why Ammoniated Lithium Borohydrides Liquefy and Resolidify?
Qian Wang, Zixin Xu, Ryuhei Sato +7
Ammonia (NH) absorption drives LiBHNH through a re-entrant ``solid--liquid--solid'' transition: LiBHNH is a well-defined solid ammoniate, compositio…
Breaking Bottlenecks in Solid Electrolyte Discovery with Large Artificial Intelligence Models
Eric Jianfeng Cheng, Min Hong, Zhiquan Zeng +22
Solid electrolytes (SEs) are central to next-generation metal batteries, yet their discovery remains constrained by fragmented data, limited transferability of simulations, and slo…
Building a physics-aware AI ecosystem for solid-state hydrogen storage materials
Seong-Hoon Jang, Yiwen Yao, Chuanyu Liu +66
Hydrogen storage remains a central bottleneck for scalable hydrogen energy systems due to the multiscale and coupled nature of the thermodynamics, kinetics, and microstructural evo…