Concrete is the second most used resource after water, and is employed throughout the world in a wide variety of industrial, infrastructure and commercial settings. Due to the extensive CO2 emissions that arise from ordinary Portland cement (OPC) production (5-8% of man-made CO2), low-CO2 concrete alternatives are fast emerging in the marketplace. A promising alternative, alkali-activated slag and/or fly ash cements (AAC), are known to reduce the CO2 burden by 80-90%, and therefore pose as promising candidates for creating a truly sustainable future. Nevertheless, in order to accelerate implementation of any new and transformative structural material in the built environment we must have a detailed understanding of its chemistry and physics, including the nature of the atomic structure.
The aim of the Seed 3 project is to develop an iterative modeling-experiment methodology that will produce experimentally valid and thermodynamically plausible atomistic representations of C-A-S-H and C-(N)-A-S-H gels, and therefore reveal the location and role of aluminum in these gels. This will be achieved by utilizing advanced X-ray scattering data combined with ab initio modeling. The outcomes of this transformative research are twofold; firstly, the generation of thermodynamically plausible structural representations of C-A-S-H and C-(N)-A-S-H gels; and secondly, the development of a modeling framework methodology that is highly relevant for elucidating the structure and thermodynamics of other important disordered materials, including glassy phases, amorphous carbonates, polymers, nanoparticles and any materials with intrinsic disorder at the atomic length scale. Hence, this research project will promote an unconventional level of interaction between modeling and experiment, and will encourage the development of innovative research approaches to accelerate implementation of new materials in society.
Claire E. White (Civil and Environmental Engineering)
George W. Scherer (Civil and Environmental Engineering)