Predicting the Properties of Ionic Liquids from a Polarizable Force Field in Molecular Dynamics Simulations
Oleg Borodin at the Army Research Laboratory has developed and validated a polarizable force field for a wide class of ionic liquids (ILs), which are being explored as additives to lithium-battery electrolytes for improved stability. The developed force field for [...]
Designing Better Electrolyte Components for Lithium-Ion Batteries
Researchers at North Carolina State University are cooking up next-generation electrolytes for lithium-ion batteries, and their recipe calls for more salt. The Ionic Liquids and Electrolytes for Energy Technologies (ILEET) Laboratory, run by Professor Wesley Henderson, creates and characterizes new lithium salts and ionic liquids to formulate [...]
A Reactive Molecular Dynamics Simulation Study of Single-Electron Reduction Pathways
Figure 1. Stable product of ethylene carbonate decomposition as predicted by RMD simulations of reactions between closed and open forms of the EC radical anion.
The Smith Group, at the University of Utah, has identified reaction products of the single-electron reduction of ethylene carbonate [...]