(754e) [Invited Talk]: Accelerated Nucleation and Polymorph Selection with Trace Additives: Theory and Simulation
AIChE Annual Meeting
Thursday, November 17, 2016 - 4:15pm to 4:45pm
Trace additives exert control over nucleation and polymorph selection in many natural and industrial environments. We propose a theoretical model that predicts changes in nucleation barriers based on the adsorption properties and concentrations of trace additives. The model is based on classical nucleation theory and a statistical mechanical model for Langmuir adsorption. The model accounts for fluctuating additive coverage at the nucleus-solution interface. The model also incorporates diffusion controlled attachment/detachment models for the solutes and additives. Theoretical predictions closely follow the computational results from a Potts-lattice gas model that includes solvent, solute, and surfactant-like species. We will examine surfactant binding strength, concentration, and oligomerization as ways to modulate the potency and selectivity of additives for controlling nucleation.
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