Dresden 2017 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 61: Charged Soft Matter, Ionic Liquids and Polyions II

CPP 61.8: Vortrag

Donnerstag, 23. März 2017, 16:45–17:00, ZEU 114

A lattice model to describe lithium ion batteries: insights from Monte Carlo simulations — •Alina Wettstein, Oliver Rubner, and Andreas Heuer — Institut für Physikalische Chemie, Corrensstraße 28-30, 48149 Münster, Deutschland

Numerous theoretical models have been developed in order to unravel the complex processes which occur in battery electrodes and electrolytes.

While some approaches account for molecular details by employing quantum chemical, molecular dynamics or continuum Monte Carlo calculations, other methods chose a macroscopic ansatz describing the battery cell as a whole system.

Here we present a lattice Monte Carlo (MC) model which seeks to bridge this gap of time and length scales by incorporating molecular and macroscopic parameters. Our MC model is designed as a modular system, which includes the internal electrochemical processes as well as the particle motion given the relevant interactions and rates within a cell. We study how to compute the major electrical properties of a battery, such as voltage and capacity, with a minimum input of outer parameters and test the influence of molecular properties, for example activation barriers, from MD simulations. With the help of this simplified, but highly flexible approach it is possible to further understand the basic principles of Li-batteries.