Title:	Atomistic simulations of polymer electrolytes for Li-ion battery applications
DNr:	NAISS 2024/22-383
Project Type:	NAISS Small Compute
Principal Investigator:	Marcelo Albuquerque <marcelo.albuquerque@kemi.uu.se>
Affiliation:	Uppsala universitet
Duration:	2024-03-13 – 2025-04-01
Classification:	10407
Keywords:

Abstract

Polymer electrolytes have been of great interest in the scientific community concerned with batteries. Specifically, polymers with ether motifs, for example, poly(ethylene oxide), have been the one investigated the most. However, they do not present good transference numbers and good conductivity. In face of this issue, a new type of polymer electrolyte has been studied widely: single-ion conductor polymer electrolyte (SICPE). In this case, the anion is attached to the polymer backbone, leaving the Li cation relatively free to move. The focus of the project is investigate electrochemical stability window (ESW) of those kind of systems for applications in batteries with high-voltage capacity, the ones containing Li anode and NMC85% cathode (about 4.5 V). Interface of those electrolytes with the electrodes will also be investigated using molecular dynamics simulations. This account will be useful to calculate such properties and to storage data.