En route to multi-model scheme for clinker comminution with chemical grinding aids

We present a multimodel simulation approach, targeted at understanding the behaviour of comminution and the effect of grinding aids in industrial cement mills. On the atomistic scale, we use molecular dynamics (MD) simulations with validated force field models to quantify elastic and structural properties, cleavage energies as well as the organic interactions with mineral surfaces. Simulations based on the discrete element method (DEM) are used to integrate the information gained from MD simulations into the clinker particle behaviour at larger scales. Computed impact energy distributions from DEM mill simulations can serve as a link between large scale industrial and laboratory sized mills. They also provide the required input for particle impact fragmentation models. Such a multiscale, multimodel methodology paves the way for a structured approach to the design of chemical additives aimed at improving mill performance.