Regensburg 2019 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 17: Poster Session I

CPP 17.15: Poster

Monday, April 1, 2019, 17:30–19:30, Poster B1

Incorporating chemical reactivity into classical molecular dynamics simulations — •Myra Biedermann¹, Diddo Diddens^{1, 2}, and Andreas Heuer^{1, 2} — ¹Institute of Physical Chemistry, University of Münster — ²Helmholtz-Institut Münster

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 molecular dynamics (MD) simulations. Our methodological approach is inspired by work of Takenaka et al. [1]. There, reactive steps in form of Monte Carlo (MC) steps are introduced in addition to the standard MD steps in order to model chemical reactions within the system. Our specific realisation of those reactive steps differs from those in [1] inasmuch as it also uses information about the kinetics of the reactions (e.g. reaction rates) instead of only thermodynamic informations (e.g. reaction enthalpies). We use extensive ab initio molecular dynamics simulations to validate our approach as well as to estimate the required reaction rates which are used in the reactive molecular dynamics simulations.

This work is motivated by research on lithium ion batteries, more specifically by investigations regarding the molecular transport and reaction processes at the interface between electrode and electrolyte which lead to the initial formation of a Solid Electrolyte Interphase (SEI) and the formation of dendrites.

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