Berlin 2018 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 20: Poster Session I

CPP 20.37: Poster

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

Incorporating chemical reactivity into classical molecular dynamics simulations — •Myra Biedermann¹, Diddo Diddens², and Andreas Heuer^1,2 — ¹Institute of Physical Chemistry, University of Münster, Corrensstraße 28/30, 48149 Münster, Germany — ²Helmholtz-Institut Münster (HI MS), Corrensstraße 46, 48149 Münster, Germany

We investigate the molecular transport and reaction processes at the interface between electrode and electrolyte in lithium ion batteries. More specifically, we are interested in the microscopic mechanisms which lead to the initial formation of the Solid Electrolyte Interphase (SEI) and the formation of dendrites in lithium ion batteries. For this purpose, we are working on incorporating chemical reactivity into classical molecular dynamics (MD) simulations by introducing reactive steps additionally to the MD steps. Our methodological approach is inspired by recent work of Takenaka et al. [1]. By doing so, we aim at developing a simulation method that incorporates chemical reactivity in a simple but realistic manner while retaining the time and length scales of standard MD simulations. The concepts are verified for a simple model system.

[1] N. Takenaka, Y. Suzuki, H. Sakai und M. Nagoaka, The Journal of Physical Chemistry C, pp. 10874-10882, 2014