Abstract
Thanks to their low cost and wide variety, porous carbon materials are used in a wide range ofapplications such as electrochemical energy storage and catalysis. For all these applications, thecharacterisation of the interface between the porous carbon and the species adsorbed in its porosityis essential to understand and optimise the performance of the materials. NMR (nuclear magneticresonance) spectroscopy, which is non-invasive and can distinguish between different species at play,is a method of choice for studying these interfaces. However, the interpretation of the spectra issometimes difficult due to the structural complexity of the materials and the dynamic phenomenaoccurring within the porosity. In such case, modelling can shine light on the origin of the spectralsignatures. However, the typical times and distances explored in molecular modelling (a fewnanoseconds, a few nanometers) are far from the experimental scales (a few milliseconds, a fewmicrometers) in the case of NMR measurements on nanoporous carbons. A multiscale approach canthen bridge the gap between molecular and experimental scales. This article describes an originalmulti-scale model which allows to calculate NMR spectra including electronic, molecular andmesoscopic properties, allowing for an unprecedented agreement between simulations andexperiments.