|About this Abstract
||7th World Congress on Integrated Computational Materials Engineering (ICME 2023)
||Molecular Modelling of Locally Concentrated Electrolytes for Lithium-ion Batteries
||Mahesh Mynam, Saurav Chandel, Beena Rai
|On-Site Speaker (Planned)
Electrolyte plays vital role in success of a battery technology. Current generation lithium-ion batteries (LIBs) use 1M LiPF6 salt in mixture of ethylene carbonate (EC) and dimethyl carbonate as electrolytic solution. To improve thermal stability, recently concentrated electrolytes (of concentration higher than 1M) are proposed. Formation of anion rich solid-electrolyte interface layer helps battery gain better stability. However, concentrated electrolytes offer significantly lower ionic conductivity to impact power performance. Locally concentrated electrolyte (LCE) formed by using a diluent that does not solvate lithium ions and of low viscosity is shown to be promising. LCEs enable one to reap benefits of both the worlds. However, molecular mechanism responsible for improved electrolytic properties of LCEs are not well understood. We study EC + Bis(2,2,2-trifluoroethyl) ether based LCE within the molecular dynamics method, and present simulation methodology, various properties of LCEs and the insights gained from the study that help one to design novel electrolytes.
||Planned: Other (describe below)