Project Description

We are working on assessing the applicability of using the byproducts of other industries, in this case slag from iron industry, to synthesize what is called alkali activated cement to be used as an alternative to regular cement. This will help in eliminating the immense greenhouse gases produced from the production of ordinary Portland cement. This will be done by computationally assessing the ability of this material to hinder the diffusivity of corrosive ions and hence protect the reinforcing steel in concrete for which cement is the major binding material. The research is based on molecular dynamics simulations of the hydration products of alkali activated cements. These products, also known as C-S-H structure, are represented by their naturally existing analogue, the tobermorite mineral. The main scope of the research is to understand the structural, dynamic and energetic properties of ions such as CO3, SO4, Cl-, Na+ and K+ at the interface between water and tobermorite (Pore solution). In addition to this, dynamic properties, such as diffusion coefficient, of the examined ions will be compared to the diffusion coefficient of these ions In bulk water.

Collaborators

Dr. Claire E. White, Princeton University, USA