VIBUMA – Platform for virtual building materials development

New insights into the surface chemistry of mineral interfaces, which extend beyond the present state of the art, are a prerequisite for the effective protection and long-term durability of structures made by cement-based building materials. Up-to-date an enormous research effort has been undertaken to investigate Calcium Silicate (CS) and Calcium Silicate Hydrate (CSH) phases. The huge interest in these materials originates from their importance as major phases in concrete, still the most important construction material used by mankind. Because of the rather complicated structure, important key information about surface chemistry going down to the atomic level of detail is rather rare for mineral surfaces. The experimental and theoretical methods used so far are not sufficient to elucidate the processes taking place at these interfaces at the atomic level which also strongly influences the macroscopic behavior of infrastructure structures. On the contrary, powerful methods have been developed to characterize the surface chemistry of crystalline materials as titan dioxide. Recently, scientists in the field of materials science started to adapt and to expand these methods for questions relating to construction chemistry. The key to this field of science is the preparation of a CS/CSH model surfaces. In this application, on one hand calculations are carried out at the atomic level, validated by experiments. The use of model surfaces is the key for bridging the gap from basic to applied research and finally, for the development of disruptive innovations for the surface treatment of structures. The perfection of the model surface imparts its remarkable properties, highlighting the importance of CS and CSH surfaces, and makes it possible to model reactivity, stability and mechanical properties using first-principles calculations.