Project 5

Title:

Molecular Dynamics modelling and investigation at nanoscale of C-S-H surface

State of the Art : C-S-H is the major hydrate phase of cementitious materials. Its amorphous nature makes characterisation difficult, but in recent years there has been substantial progress through the use of solid state NMR, AFM, etc, which indicates that it forms as nano-crystals about 5 by 30 by 60nm3 . This explains its very high surface area, which interacts with various species, affecting many properties.
Objectives and innovation : Molecular dynamics modelling will be used to study interactions with the C-S-H surface, including: absorption of sulfate (Theme 1); and organic molecules (Theme 3). Collaboration with Industrials will provide the means to look at application of model (Lafarge) to industrial questions concerning C-S-H surface chemistry, in particular, cement-admixture interactions (SIKA).