Advanced Electrolyte Modeling

Advanced Electrolyte Modeling The Idaho National Laboratory (INL), a DOE national laboratory managed by Battelle Energy Alliance, LLC, has developed software-based technology that characterizes, screens, and optimizes battery electrolyte systems. The physics-based framework is tied to molecular-scale quantities and interactions, and is able to accommodate systems having multiple solvents and dual salts. A full suite of transport properties and thermodynamic quantities are predicted during simulations, and are output in several reports. Optimization is done to find the most favorable proportions of electrolyte components based on a number of transport and thermodynamic parameters, and can drastically reduce the time required to screen and develop new electrolytes. Research applications have demonstrated that the technology yields consistently high accuracy (e.g., conductivity is generally predicted within 5% average deviation from experimental data) and remains consistent over temperature, salt concentration, and solvent composition. Although rechargeable batteries are the foremost application of this technology, other applications abound in chemical processing, biological systems, industrial systems, etc. This copyrighted intellectual property is available for licensing. Expressions of interest should be directed to the contacts listed below. Technical Lead: Kevin L Gering Phone: 208.526.4173 E-Mail: Kevin.Gering@inl.gov Business Lead: David Anderson Phone: 208.526.0837 E-Mail: David.Anderson@inl.gov