Results shown in Figs. and were generated for a unit cell of linear dimensions (34.08× 37.00× 124.60) A. The electrolyte region was 100 A in length (along the Cdimension) and contained 983 EC molecules and 74 Li + / PF - 6 ion pairs, corresponding to a 1 M salt concentration. The anode was comprised of 10 graphene layers of 3.70 A spacing (corresponding to lithiated graphite). The NVT-MD equilibration length was 30 ns.