Dresden 2011 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 33: Focused Session: Computational Polymer Physics - New Developments (jointly with DY)

CPP 33.5: Hauptvortrag

Mittwoch, 16. März 2011, 16:15–16:45, MOL 213

Simulations of Polymer Electrolytes for Lithium-Ion Batteries Highly Accurate Polarizable Potentials — •Grant Smith — University of Utah, Salt Lake City, UT, USA

There is increasing interest in using polymer electrolytes for secondary lithium batteries due to improved safety and mechanical properties compared to conventional electrolytes based on organic solvents. In polymer electrolytes a lithium salt is dissolved in a polymer matrix. In principle molecular dynamics (MD) simulations can provide important insight into the mechanism of Li+ cation coordination and transport in polymer electrolytes, facilitating the development of materials with improved properties. Such simulations require the development of potential energy functions, or force fields, that are able to faithfully reproduce polymer-polymer, salt-polymer and salt-salt interactions. We have developed such potentials based upon high-level quantum chemistry studies of model compounds, and have found that the inclusion of polarization effects is critical in obtaining an accurate description of polymer electrolytes. I will discuss the nature of these potentials as well as insights into polymer electrolytes we have gained through extensive MD simulations utilizing them.