Title: Green-Kubo simulations of Li+ transport in organic solvents

Presenter: Donald Ward

Affiliation: Sandia National Laboratories

Abstract: Li+ batteries have become an industry standard for many commonly used electronics including cellphones and laptops. Li+ batteries have many advantages including recharge ability, high power density, and low toxicity. Yet, there is still a lot of room for potential improvement. By optimizing the electrolyte material a batteries’ life and power can still improve greatly. With a vast catalogue of potential electrolyte materials, modeling can assist in narrowing the list of effective electrolytes. Molecular dynamics is one method that could elucidate the mechanisms responsible for Li+ transport properties through the electrolyte. Here we explore transport properties of Li+ and O2 in electrolytes consisting of propylene- and ethylene-carbonate solvents. Two different models are used to describe the interactions of the bonded carbonates, a fully rigid model and a flexible model. Using Green-Kubo techniques the effects of electrolyte composition, temperature, and ion concentration are explored. In addition to the transport properties, the molecular structure of the solvation shells is also explored.

Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.