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Multiscale modelling informed by the nanoscale

le 22 novembre 2018
à 13h30

Tulio Honorio, Maître de Conférences au LMT (ENS Paris-Saclay), interviendra lors d'un séminaire.

Nanoscale processes at the heart of the physical behavior of materials. For example, adsorption and hydration; specific ion effects; some thermal effects and thermal expansion; displacive phase changes and order-disorder transitions; and, (micro-)(meta-)instabilities are nanoscale processes deemed to play a role on the behaviour of nanoporous materials such as wood, bones, clays and concrete. To model the nanoscale, techniques such as molecular dynamics, Monte Carlo methods and coarse-grained simulations have been employed. In this presentation, these methods are used to understand the physical origin of the behaviour of cement-based materials at the nanoscale. After discussing the potentialities of simulations at the nanoscale,  the presentation will focus on:
  • the development and validation of an empirical force field to study ettringite (a mineral issue of cement hydration),
  • molecular dynamics of the dielectric properties of pore solutions of cement based materials, and  
  • coarse grained simulations of calcium silicate hydrates accounting for the flexibility of the particles.
Type :
Séminaires - conférences
Lieu(x) :
Campus de Cachan
Bâtiment d'Alembert
Amphi Marie Curie

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