  Solvation of the lithium ion (Li+) in dimethoxyethane (DME) and propylene
carbonate (PC) is of scientific significance and urgency in the context of
lithium-ion batteries. I report PM7-MD simulations on the composition of Li+
solvation shells (SH) in a few DME/PC mixtures. The equimolar mixture features
preferential solvation by PC, in agreement with classical MD studies. However,
one DME molecule is always present in the first SH, supplementing the cage
formed by five PC molecules. As PC molecules get removed, DME gradually
substitutes vacant places. In the PC-poor mixtures, an entire SH is populated
by five DME molecules.
