These are preliminary reports that have not been peer-reviewed. They should not be regarded as conclusive, guide clinical practice/health-related behavior, or be reported in news media as established information. For more information, please see our FAQs.
Multiscale Electrolyte Transport Simulations for Lithium Ion Batteries
preprintsubmitted on 13.05.2019, 13:03 and posted on 15.05.2019, 16:04 by Felix Hanke, Nils Modrow, Reinier Akkermans, Ivan Korotkin, Felix Mocanu, Verena Neufeld, Max Veit
Establishing a link between atomistic processes and battery cell behavior is a major challenge for lithium ion batteries. Focusing on liquid electrolytes, we describe parameter-free molecular dynamics predictions of their mass and charge transport properties. The simulations agree quantitatively with experiments across the full range of relevant ion concentrations and for different electrolyte compositions. We introduce a simple analytic form to describe the transport properties. Our results are used in an extended Newman electrochemical model, including a cell temperature prediction. This multi-scale approach provides quantitative agreement between calculated and measured discharge voltage of a battery and enables the computational optimization of the electrolyte formulation.