Formation mechanism of non-spherical calcium carbonate particles in the solution using cluster-moving Monte Carlo simulation

Abstract The objective of this work is to elucidate the formation mechanism of spindle shaped calcium carbonate (CaCO3) clusters using the cluster-moving Monte Carlo (MC) simulation. CaCO3 primary particles were modeled by the cubic particles with surface charge densities obtained from Molecular Dynamic simulations. The aggregated structure was analyzed using the cluster-moving MC simulation to investigate the formation mechanism from primary particles to spindle-shaped clusters. This algorithm has been successful in the study of aggregation process on ferromagnetic particles or particles with dipole moment. The clusters defined by a separation distance were attempted to move randomly every 10 MC steps, and then the clusters moved according to a transition probability as well as Metropolis's method. The result of cluster-moving MC simulations revealed that spindle-shaped CaCO3 clusters were formed by the aggregation of primary particles. The distribution of CaCO3 cluster width had a sharp peak at smaller region than that of CaCO3 cluster length. The aspect ratio obtained from cluster-moving MC simulations showed good agreement with the experimental result. The distance between charges on the particle composed of spindle-shaped CaCO3 clusters indicated that most primary particles aggregated in the same direction since positive and negative charges are attracted to each other.

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