Brown University School of Engineering

Fluids Seminar: Insight into Bulk and Interfacial Lithium Battery Electrolyte Properties from Molecular Simulations and DFT Calculations

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Tuesday, March 04, 2014 3:00pm - 4:00pm

Dr. Oleg Borodin Army Research Laboratory Adelphi, MD Insight into Bulk and Interfacial Lithium Battery Electrolyte Properties from Molecular Simulations and DFT Calculations 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 and solid electrolyte interphase (SEI) components. 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.