COURSES
LINK TO Li-FeF2 CONVERSION MOVIE
Movie shows for the first time molecular dynamics simulations of the atomistic mechanism of the conversion reaction of the FeF2 crystalline cathode to Fe metal and LiF crystals. The movie shows the red Li added to the top of the FeF2 (001) surface (Fe=green, F=yellow) in increments during the simulation showing the reduction of the Fe+2 to Fe metal and formation of the Fe clusters and eventual formation of LiF crystal (red bonds). The simultions are based on the adaptive variable charge force field developed in our lab. The charges on the atoms change based on electronegativity differences during the simulations, allowing for the equivalence of electron charge entering the substrate with concurrent Li reactions. See 'Research' page for some additional images.
LINK TO RUTGERS DEPARTMENT OF MATERIALS SCIENCE AND ENGINEERING