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

TL;DR

This paper introduces a multi-scale simulation framework combining molecular dynamics and discrete element methods to understand and optimize clinker grinding processes with chemical aids in industrial cement milling.

Contribution

It develops a novel multi-model simulation approach integrating atomistic and mill-scale models for improved cement grinding aid design.

Findings

Quantified elastic and structural properties of mineral surfaces.

Linked impact energy distributions to industrial mill performance.

Provided a foundation for designing chemical additives to enhance milling efficiency.

Abstract

We present a multi-model simulation approach, targeted at understanding the behavior of comminution and the effect of grinding aids (GAs) 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 behavior 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 multi-scale, multi-model methodology paves the way for a structured approach to the design of chemical additives aimed at improving mill performance.