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DY: Fachverband Dynamik und Statistische Physik

DY 57: Poster - Diffusion

DY 57.2: Poster

Donnerstag, 19. März 2015, 16:00–18:00, Poster A

A Lattice Monte Carlo Battery Model — •Oliver Rubner, Volker Lesch, Linus Scholz, and Andreas Heuer — Institut für Physikalische Chemie, Westfälische Wilhelms-Universität Münster

The theoretical simulation of Li-Ion batteries is an essential tool for the understandig of the complex processes that take place in electrodes as well as in electrolytes. Many models exist that focus on molecular details involving quantum chemical, molecular dynamics or continuum Monte Carlo calculations on the one hand and continuum models that treat a battery cell as a whole system on the other hand. We want to bridge the gap between these approaches by presenting a lattice Monte Carlo model that uses molecular and macroscopic parameters provided by experiments or these aforementioned techniques. We show how the influence of molecular parameters like interaction energies on cell properties like voltage and capacity can be determined in this simplified model and how it can be used to understand some of the basic principles of Li-batteries.