An efficient computational approach for three-dimensional modeling and simulation of fibrous battery electrodes.

Fibrous electrodes are a promising alternative to conventional particle-based lithium-ion battery electrodes. In this contribution, we propose an efficient computational approach for the modeling and simulation of electrochemical phenomena taking place in fibrous electrodes during battery charge/discharge processes. Since each fiber is explicitly modeled by means of a dimensionally reduced embedded fiber model, the framework enables simulations in a three-dimensional setting with relatively modest discretization and computational requirements compared to simulations with fully resolved fiber discretizations.

Salt concentration dependence of the mechanical properties of LiPF/poly(propylene glycol) acrylate electrolyte at a graphitic carbon interface: A reactive molecular dynamics study.

This reactive molecular dynamics study explores the salt concentration dependence of the viscoelastic and mechanical failure properties of a poly(propylene glycol)/LiPF-based solid polymer electrolyte (SPE) at a graphitic carbon electrode interface. To account for the finite-size effect of interface-confined SPE films, the properties of two distinct film thicknesses are compared with the respective bulk properties. Additionally, the effect of uniaxial compression in the interface-normal direction on free energy profiles of Li-ion SPE-desolvation is studied.