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Solid ionic compounds normally form insulating compounds because each ion usually has a closed-shell electronic configuration, which prevents delocalization of electrons and thus electronic conduction in the system. In an appropriate temperature regime, charge can be transported in these solid materials, however, by the motion of highly mobile ionic species (e.g. Li+, Na+, O2-, etc.) (Fig. 1 Top) (Chu et al., 2006). This phenomenon is termed “ionic conductivity”. Such ionic compounds exhibit liquid-like conductivities whilst still in the solid state, i.e. at temperatures are well below their melting points (Hull, 2004). Exploiting this unusual property, considerable progress has been made in recent years in fuel cells and batteries, which are promising key technologies to meet our rising energy and environmental needs.

The Roles of Classical Molecular Dynamics Simulation in Solid Oxide Fuel Cells