D3BATT

Battery modeling and simulation has matured at two widely disparate scales, at the extremes of scales: (i) macroscopic modeling as exemplified by porous electrode theories, which are fitted to current-voltage data and used for systems engineering, but lack predictive power and (ii) atomistic modeling as exemplified by the quantum (density-functional theory, DFT) calculations which predict the voltage and bulk diffusivity from first principles, but are limited to small periodic unit cells of atoms near equilibrium. It is increasingly recognized that practical energy, power density, and lifetime of rechargeable batteries are controlled by processes at neither the macroscopic nor the atomistic scale, but in between at the mesoscale (nm-μm) over intermediate time scales (ns-s), where nonlinear dynamics lead to emergent material properties... The grand challenge confronting the field is to develop predictive models validated by direct experiments that span these scales by capturing..