Physical chemistry of charged interfaces: Multiscale modelling and applications to Energy

Abstract

We present the advantages of a multiscale modelling strategy for the understanding of systems with charged interfaces. On the one hand, one can simulate a complex system at different levels, depending on the relevant length and time scales for a given physical chemistry problem. On the other hand, one should make the link between the various levels of description, e.g. following a bottom-up approach. We illustrate here the case of charged porous materials, in particular clay minerals, by discussing physical chemistry issues that arise in the context of geological disposal of nuclear wastes and CO2 sequestration.