Lime Based Materials in Construction: Experimental investigations for the development and validation of atomic models

Recent advances in computing power make atomistic modelling a viable approach for the study of complex chemical processes in a variety of applications. Atomistic modelling has, thus, the potential to explain some of the mechanisms of the most complex reactions occurring in construction materials such as carbonation of hydrates and the decomposition of carbonates. The research described in this paper seeks to highlight the potential of atomistic modelling applied to the materials used in the construction industry by investigating the decomposition process of dolomite. The paper, in particular, describes the results of experimental investigations that will be used to design and validate computational models. Studies undertaken using thermal gravimetric analysis, X-ray diffraction and Raman spectroscopy suggest that dolomite decomposes through the formation of Mg-rich calcite phases that, in turn, decompose forming lime and periclase. Results suggest that the view held by some researchers which describe the decomposition of dolomite through the formation of both, Ca and Mg carbonates as intermediate compounds may not be completely accurate and consequently, this process can be disregarded in developing the computational models.