CIFICEN   24414
CENTRO DE INVESTIGACIONES EN FISICA E INGENIERIA DEL CENTRO DE LA PROVINCIA DE BUENOS AIRES
Unidad Ejecutora - UE
artículos
Título:
A three dimensional kinetic Monte Carlo model for simulating the carbon/sulfur mesostructural evolutions of discharging Lithium sulfur batteries
Autor/es:
GUERRERO, OSCAR XAVIER; RUCCI, ALEXIS; QUIROGA, MATIAS; FRANCO, ALEJANDRO A.; THANGAVEL, VIGNESHWARAN; MIKALA, ADELPHE MATSIEGUI
Revista:
Energy Storage Materials
Editorial:
ELSEVIER
Referencias:
Año: 2020 vol. 24 p. 472 - 485
ISSN:
2405-8297
Resumen:
Thecarbon/sulfur composite cathodes of lithium sulfur batteries undergomesostructural evolutions during discharge due to the precipitation/dissolutionreactions of solid sulfur and Li2S. Furthermore, the cathode designand discharge parameters also impact the mesostructural evolutions ofcarbon/sulfur composites. In order to compare and study these mesostructuralevolutions, we have developed a novel three dimensional kinetic Monte Carlo(kMC) model based on an algorithm called Variable step size method (VSSM). Ourmodel describes mechanisms such as reactions and diffusions of differentpolysulfides, dissolution of solid sulfur and electrodeposition of Li2S.The initial carbon/sulfur mesostructure used in our model is created based onits desired structural and geometric properties using an in-silico method. In this paper, we present the theoretical development of our kMC modeland demonstrate its capabilities using discharge simulations of a modelcarbon/sulfur mesostructure under two different rates (C-rates) namely C/2 and2C.