Molecular dynamics simulations are performed on three-dimensional unit cells with periodic boundary conditions for a combined system representing anode-electrolyte-cathode materials. Evaluations of structural changes in bulk phases and at liquid-solid interfaces, as well as lithium-ion diffusion coefficients in each phase are performed. Calculated solid-phase diffusion coefficients of lithium ions in carbons are in the range 10-14 to 10-13 m2 s-1. The presence of curved regions in the modeled amorphous carbon slows the diffusion of lithium ions and allows a higher lithium storage capacity than in graphite. In the lithium-metal oxide system, the lithium ionic diffusion coefficients are in the order of 10-12 to 10-11 m2 s-1. A spatial variation is found in the diffusion of lithium ions within the modeled cathode phase. © 2007 Elsevier B.V. All rights reserved.