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Population Mass Balance Model for Precipitation with Turbidity Measurements.

Paszkál PappÁgota TóthDezső Horváth
Published in: ACS omega (2024)
The discretized population balance theory has been proven to be a useful method to simulate systems in which solid particles are present. In this work, we introduce a new approach to model precipitation reactions based on the temporal evolution of product concentration, from which particle size distribution, its dynamics, and the specific interfacial energies can be obtained. For a reference study, the previously investigated calcium oxalate precipitation was selected, where the reaction was followed via turbidity measurement. From the obtained particle size distribution, we can show that at low supersaturation, growth is the dominant process, while at higher supersaturation, nucleation is the dominant process. Moreover, the temporal change of the distribution curve has allowed us to split the precipitation into a nucleation, a growth-driven intermediate, and a saturation regime. Furthermore, the comparison between the experimental and calculated results has proved that the method is suitable for predicting particle size distributions and specific interfacial energies.
Keyphrases
  • density functional theory
  • molecular dynamics simulations
  • electron transfer
  • perovskite solar cells
  • high resolution
  • molecular dynamics