We will present an extension of "Dynamical Nucleation Theory" [G.K. Schenter, S.M. Kathmann and B.C. Garrett, Phys. Rev. Lett. 82, 3484 (1999)] to crystallization processes in the condensed phase. We will show consistency with recent aggregation-volume-bias Monte Carlo simulations of CaCO3 (Fetisov, Baer, Schenter, Siepmann and Mundy) that compare and contrast empirical potential and electronic structure based descriptions of molecular interaction. From this analysis we will introduce an analysis of activity coefficients associated with prenucleation species. The influence of the non-ideal solution behavior on the nucleation and growth processes will be highlighted. This research was supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences.

Dynamical nucleation in the condensed phase

253rd National Meeting (2017)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.