Multiscale modelling informed by the nanoscale
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.