Upscaling model of concrete
Upscaling model of concrete

Laanaiya Majdouline

le 17 novembre 2022
Molecular modelling/simulation of the behaviour of cement-based materials and geomaterials
Cementitious materials and geomaterials are considered as complex porous civil engineering materials. Understanding the behaviour of such materials requires a multiscale hierarchical study of mechanisms occurring across multiple length scales (nano→micro→macro) where every phenomenon in a given scale can be understood through looking at the scale below. The molecular configuration and the bonding mechanism at the nano-scale define the interactions inside a multi-phase system (such as cement) at the micro-scale that characterize the material response to external mechanical loading and to chemical/physical attacks from the outside environment at the macro-scale.

We are interested in developing upscaling approaches based on Molecular Dynamics (MD), Monte Carlo (MC) and Density Theory functional (DFT) methods to study the multi-physics multiscale behaviour of geomaterials considering the multiscale features of the pore structure. Characterizing the structure of geomaterials at the nano-scale is not only important to predict the chemical, thermal and mechanical behaviour but also to efficiently optimize/manipulate the composition of the material in order to enhance the mechanical performance of civil engineering materials at the macro scale.


Galilée room 011
Mis à jour le 19 octobre 2022