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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 20: Poster Session I

CPP 20.36: Poster

Montag, 12. März 2018, 17:30–19:30, Poster A

Simulation of lithium-ion model batteries: A lattice Monte Carlo approach — •Alina Wettstein, Oliver Rubner, and Andreas Heuer — Institut für Physikalische Chemie, Münster

A great variety of theoretical approaches seeks to unravel the intrinsically multiscale and hence substantially complex behaviour of a battery cell. For the individual components such as electrolytes or electrodes atomistically resolved simulation techniques, e.g. molecular dynamics (MD) simulations, can be used. For the understanding of the whole cell continuum approaches have been developed. Here we present a lattice Monte Carlo (MC) model, which aims at simultaneous consideration of molecular-level properties and entire cell operation. Our MC model is designed as a modular system and includes the internal electrochemical processes as well as the particle motion given the relevant interactions and rates within a cell. We compute the experimentally accessible properties of a battery, such as voltage and capacity, for a minimum input of external parameters, i.e. diffusion coefficients that have been obtained from MD simulations. By means of this simplified, but yet highly flexible approach it is possible to further understand the basic principles of lithium-ion batteries.