Screening and Design of Aqueous Zinc Battery Electrolytes Based on the Multimodal Optimization of Molecular Simulation

• DOI: 10.1021/acs.jpclett.5c00341
• Publication Date: 2025-03-25T20:45:35Z
• Authors: Wei Feng; Luyan Zhang; Yaobo Cheng; Jin Wu; Chunguang Wei; Junwei Zhang; Kuang Yu

Aqueous batteries, such as aqueous zinc-ion batteries (AZIB), have garnered significant attention because of their advantages in intrinsic safety, low cost, and eco-friendliness. However, electrolytes tend to freeze at temperatures, which limits potential industrial applications. Thus, one the core challenges electrolyte design is optimizing formula prevent freezing while maintaining good ion conductivity. experimental trial-and-error approach inefficient for this purpose, existing simulation tools are either inaccurate or too expensive high-throughput phase transition predictions. In work, we employ a small amount data differentiable techniques develop multimodal optimization workflow. With minimal human intervention, workflow significantly enhances prediction power classical force fields electrical Most importantly, simulated conductivity can serve an effective predictor temperatures. Generally, developed work introduces new paradigm design. This leverages both easily measurable fast predict properties that challenging access by using alone.