Atomistic Modelling for Low-Carbon Cement and Concrete Technologies

In recent years, a number of theoretical methods and computational techniques have been applied to construction materials to investigate processes such as water transport in nano-pores and hydration processes in cement. This approach has proved to be extremely useful and beneficial to understanding the chemical and physical processes. These methods and techniques are generally referred to as “atomistic modelling”. The main limitation to a more widespread use of atomistic modelling has been the computing power. However, recent advances in the speed at which computers can now process data make these methods and techniques a viable approach for the study of complex chemical processes in construction materials. This contribution seeks to highlight the potential of atomistic modelling applied to the development of low carbon building materials. In our research we investigated different processes involved in the production and use of lime by combining atomistic modelling and applied research. Experimental data from manufactured samples were used to inform atomistic models which, in turn, can guide the development of materials with optimised performance.