Multi-Scale Multi-Physics Multi-Technique modeling for establishing composition-(micro)structure-property correlations in cement-based materials

The central paradigm of materials science and materials engineering involves establishing processing- (micro)structure-property-performance correlations for materials. These correlations, in particular structure-property relationships, are fundamental in the study of cement-based materials, being a critical strategy for coping with the rise in the complexity of the mineralogical and chemical compositions of cement systems. Modeling and simulation approaches arise as important tools in establishing these correlations, especially when they are based on fundamental scientific principles. In this work, I present modeling and simulation techniques used in a multiscale and multi-physics framework with the goal of establishing composition-property correlations in cement systems. This manuscript follows a scale-wise organization, with the first chapter devoted to information from the molecular scale, followed by a chapter on how to upscale nanoscale information up to the scale of Civil Engineering applications. First, it is shown how molecular simulations can be used to calculate the elastic constants, thermal properties, mass transport properties, electromagnetic properties, and coupling properties of phases relevant to cement systems. It is also shown how molecular simulations help unveil the physical processes associated with sorption and hygro-thermo-mechanical couplings bottom-up. Then, a discussion on the mesoscale(s) of interest in the passage atomistic-to-continuum and in the realm of continuum mechanics up to the macroscopic scale (of industrial applications) of cement-based materials is presented. It is shown how Micromechanics theory provides estimates of effective properties in a multi-physics context but also information about local fields. Ongoing research and perspectives extending the multiscale multi-physics and multi-technique strategy to new phenomena and applications are finally presented.