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Laanaiya Majdouline


Le 17 novembre 2022

Upscaling model of concrete

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.


Le 17 novembre 2022
Complément date


Complément lieu
Galilée room 011


Publié le 19 octobre 2022

Mis à jour le 18 janvier 2023