MSE Seminar Series: Oleg Borodin
Friday, February 10, 2012
1:00 p.m.-2:00 p.m.
Room 2110 Chemical and Nuclear Engineering Bldg.
301 405 5240
Electrolyte Bulk and Interfacial Behavior from MD Simulations and DFT Calculations
Army Research Laboratory, Adelphi, Md.
Design of electrolytes for secondary lithium batteries and supercapacitors is a complicated task as an electrolyte has to satisfy a number of often conflicting requirements such as low bulk and charge-transfer ionic resistance over a wide temperature range, low volatility and flammability, compatibility of the electrolyte with the separator and electrode materials. Molecular dynamics (MD) simulations and density functional calculations (DFT) have a potential to provide fundamental understanding of interfacial and bulk electrolyte properties. In this presentation I will discuss how MD simulations using recently developed APPLE&P polarizable force field aid in understanding of structural and transport properties of a wide range of electrolytes from traditional carbonate mixtures to ionic liquids and their interactions with electrodes. Charge transfer resistance known to dominate lithium battery impedance will also be examined by exploring the energetics of the lithium desolvation from electrolyte. Finally, electrolyte oxidative stability and decomposition pathways obtained from DFT calculations will be discussed.