A research team has established one of the world’s largest open data platforms for electrolyte research, termed the Open Electrolyte Database for Batteries (OEDB), by systematically generating electrolyte structure and property data using large-scale molecular dynamics (MD) simulations. Electrolyte performance in rechargeable batteries is governed by collective solution structures formed by solvents and ions, yet comprehensive data describing such structures and related properties have remained limited.
Here, the research team developed a fully automated and high-throughput MD workflow that enables consistent data generation directly from electrolyte composition. By applying this framework to approximately 5,600 electrolyte systems, the team systematically evaluated solution structures together with key physicochemical properties.
The resulting dataset was compiled into OEDB and released with a web-based graphical user interface for intuitive exploration and comparison (https://oedb.jp). This open platform is expected to accelerate data-driven electrolyte discovery and advance fundamental understanding of electrolyte solution behavior.
Construction of an open electrolyte data platform, the Open Electrolyte Database for Batteries (OEDB), based on high-throughput molecular dynamics simulations.
Related Information (Preprint)
Title: Open electrolyte database generated via an automated molecular dynamics simulation framework
Authors: Kou Nakamura, Norio Takenaka, Masatoshi Hanai, Yuna Oikawa, Ryo Tamura, Koji Tsuda, Masanobu Nakayama, Junichiro Shiomi, and Atsuo Yamada
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