Molecular Dynamics Modeling of Kaolinite Particles Aggregates and their interaction with Amorphous Glass Surfaces

Abstract

The most abundant atmospheric aerosol is mineral dust. Particles of dust are capable of traveling thousands of kilometers from their point of origin and eventually deposit, affecting vegetation, structures, transportation, and solar panel installations. A major dust storm could lift in the air 100 Mt of dust. These large-scale processes depend on dust size, density, and chemical composition, all defined at a submicron scale. As deposited dust reduces solar energy income, it is essential to understand dust particles' fundamental properties to enhance the efficiency of solar farms developing in desert regions to reduce reliance on fossil fuels. Although much research has been done in the last seven decades, the fundamentals of dust particle-to-particle interactions and particle-to-PV surfaces are still not fully understood and not well quantified.

I developed a new procedure for obtaining, at the atomic level, finite kaolinite particles of hexagonal shape with complex chemistry. The finite kaolinite particle, 10 nm in diameter with pronounced edges and a platy hexagonal shape, was proven to be a minimum fundamental building block. I built associations using different particle preconditions. Random placements of building blocks can construct the larger particle associations. For the first time, I obtained all possible particle associations previously described in the literature using an atomic method. The critical initial angle for forming the aggregates was also found. As a macroscopic characteristic of packing, the packing density was calculated, and its value was compared between different particle associations.

The amorphous glass surface was successfully modeled using the three-stage annealing method. The interaction force between kaolinite particle/associations and the amorphous glass surface was computed by the Mechanical approach introduced in the thesis.