[Invited Talk]: Accelerated Nucleation and Polymorph Selection with Trace Additives: Theory and Simulation

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. 

References: 

1) G. Poon, S. Seritan, B. Peters, Faraday Disc. 179 329-341, (2015)

2) G. Poon, B. Peters, J. Phys. Chem. B, 120, 1679–1684 (2016).

3) G. Poon, T. Lemke, C. Peter, B. Peters, in progress