Modelling nano-particle agglomeration using local interactions

TL;DR

This paper explores local interaction models for nano-particle agglomeration, focusing on irreversible contact formation due to plastic deformation, and compares their effectiveness in scalable simulations of processes like soot formation.

Contribution

It introduces and compares two novel local interaction models that prevent restructuring of agglomerates, enabling scalable and realistic simulations of nano-particle agglomeration.

Findings

Models with angular potentials or binding agents effectively prevent agglomerate restructuring.

Type one models are more computationally efficient at low fractional dimensions.

Type two models provide insights into local shear forces and breakage mechanisms.

Abstract

Nano-particle agglomeration plays an important role in processes such as spray drying and particle flame synthesis. These processes have in common that nano-particles collide at low concentrations and get irreversibly linked at the point of contact due to plastic deformation. In this paper, we investigate several models of irreversible connections, which require only local interactions between the colliding nano-particles and thus allow for scalable simulations. The models investigated here connect the particles upon collision by non-bonded strongly attractive interactions, bonded interactions or by binding agents placed at the point of contact. Models using spherically symmetric interactions form compact agglomerates and are therefore unsuitable to study agglomeration. In contrast, models that are either based on both central and angular potentials (type one) or on binding agents (type two) efficiently prevent restructuring of the agglomerates, and are therefore useful for modeling contacts formed by plastic deformation. Moreover, both types of models allow to control the rigidity and by that the degree of restructuring. The first type of model is computationally more efficient at low fractional dimensions of the aggregates, while the second gives easy access to local shear forces, which is important when breaking of agglomerates is to be considered. As example applications, we reproduce the well-known diffusion-limited agglomeration (DLA) and report results on soot aggregation.