Title:	Probing the Microstructure of Battery Electrolytes
DNr:	SNIC 2022/22-976
Project Type:	SNIC Small Compute
Principal Investigator:	Daniel Sethio <daniel.sethio@kemi.uu.se>
Affiliation:	Uppsala universitet
Duration:	2022-10-10 – 2023-11-01
Classification:	10407
Keywords:

Abstract

Lithium batteries have become indispensable electrochemical energy storage in emerging electronics and electric vehicles. Liquid electrolytes are part of the battery components that play important roles in stabilizing the electrode-electrolyte interfaces to enable long-life-span and safe batteries. In particular, the microstructure of the electrolytes is known to regulate physicochemical properties such as ionic conductivity and redox stability. Numerous electrolytes have been introduced to improve the performance of the batteries, including lithium salts, solvents, and additives. However, the detailed Li+ solvation structure in the electrolytes is not fully understood, which represents a bottleneck for developing better electrolytes. Hereon, the project compute will serve as two proposes i) as additional project storage, MD simulations require extensive temporary data storage, as the current project has run out of storage memory ii) for quick testing small calculations without blocking others.