INS6-0124
Artificial Intelligence Design of Lithium Battery Electrolytes
Topic
S6. Emerging Polymer and Hybrid Materials for Advanced Energy Storage and Conversion
When and Where
Sep 30, 2026
16:25 - 16:50
Room 311 & 312
Session Chairs
Nara KIM
Presenter(s)
Xiang Chen (Tsinghua University)
Co-Author(s)
Abstract
The electrolyte is a pivotal component of lithium-ion batteries, primarily functioning to transport lithium ions and significantly impacting the battery's actual performance, earning it the vivid metaphor of "the blood of batteries." However, the design and development of advanced electrolytes face challenges such as the complexity of solution chemistry, the vast number of electrolyte molecules, and the difficulty in optimizing the strong correlations between electrolyte components. This report focuses on understanding the solvent chemistry principles of electrolytes and the research on designing advanced electrolytes using artificial intelligence. Specifically, it explores the solvent chemistry rules of electrolytes through multi-scale simulation methods combining first-principles calculations and molecular dynamics simulations, discovers that the formation of ion-solvent structures is a crucial factor affecting electrolyte interface stability, and thereby establishes an ion-solvent chemistry model. Furthermore, it develops various prediction methods for electrolyte physical properties such as dielectric constant and viscosity. By integrating multiple physical property calculation methods and high-throughput computations, a large electrolyte database is constructed, encompassing 250,000 molecular structures and over 20 electrolyte properties. Based on this constructed electrolyte database, artificial intelligence models are developed to quantitatively correlate the molecular structure of electrolytes with their physicochemical properties, enabling high-throughput screening and inverse design of electrolyte molecules. Consequently, over a dozen new molecular systems have been obtained, and further experimental validations are underway. This research content advances the practical application of next-generation high-energy-density batteries and providing critical technological support for achieving carbon neutralizing target.
