Dynamic Coupling of Adsorption and Mechanics in Porous and Granular Media – DynAMe

Degradation mechanisms such as creep and fracture are linked to capillary effects in multiscale porous and granular materials such as cement paste, clays, geopolymers, soil etc. To better understand these processes, we need to understand how adsorption impacts the mechanical behavior of the adsorbent and deforms it, but also how mechanics consequently impact the adsorption process. We propose a modelling approach of a dynamics two-way coupling between adsorption and mechanics accounting for complex porous or granular microstructures. This numerical approach is based on statistical mechanics, more specifically in Density Functional Theory (DFT) for the adsorption and Molecular Dynamics (MD) for the induced deformation. It will be validated experimentally for model and realistic microstructures of porous and granular media that will be included in dynamic cycling simulations of a large number of particles in order to capture long-range structural correlations. We will apply this modelling approach to investigate drying and creep of cement paste under the action of capillary forces. In the second part of this project, we will also investigate the formation of solid bridges between polydisperse grains at the molecular scale and micron scale. The results from DFT-MD at the molecular scale will inform a Discrete Element Method simulation at the scale above micron.