ReaxFF molecular dynamics simulations on lithiated sulfur cathode materials.Sulfur is a very promising cathode material for rechargeable energy storage devices.  In order to fill this gap, we developed a ReaxFF interatomic potential to describe Li-S interactions and performed molecular dynamics (MD) simulations to study the structural, mechanical, and kinetic behavior of the amorphous lithiated sulfur (a-LixS) compounds. 
ReaxFF
ReaxFF molecular dynamics simulations on lithiated sulfur cathode materials.Sulfur is a very promising cathode material for rechargeable energy storage devices. 
Molecular dynamics simulations