Effect of Concrete Composition on the Thermodynamic Binding of Dopamine: A DFT Study

Concrete has long been a standard in construction projects. However, increasing the binding of cement paste to the concrete aggregate (a collection of geological materials containing, e.g., gravel, sand, etc.) remains an open area of research, as this is a common failure point in concrete-based infrastructure. One solution is the application of an adhesive into the mix that not only is capable of binding under aqueous conditions but can aid in the binding of the aggregate to the cement paste. Bioinspired catecholic-type molecules have been shown to be an ultrastrong adhesive, even under wet conditions, and would, in principle, be an ideal candidate to use. In this study, we examine how dopamine (a molecule with a catechol functionality) binds to various oxides found in concrete mixtures. We find that dopamine binds preferentially to alkaline earth oxides; thus, for concrete mixtures rich in these minerals dopamine would be an ideal candidate for improved adhesion.