We have performed simulations of the nucleation of water for several of the more common water models in the literature. These simulations demonstrate that the free energy barrier heights for nucleation are extremely sensitive to the details of the molecular model, but that this sensitivity can be dramatically reduced by correcting for differences in the phase diagram for the different models. A simple scaling procedure in which the results are compared at a constant supersaturation and reduced temperature for the model system under study substantially reduces differences in the barrier height. We have applied this approach to investigating the ion-induced nucleation of water and shown that negative ions tend to be more effective nucleation enhancers for water than positive ions, provided the ions are reasonably similar in size. The absolute free energy barriers are quite sensitive to model parameters and the conditions, but the trends with respect to ionic charge and size are much less sensitive to these parameters.<br/>

Understanding the sensitivity of nucleation free energies to the molecular model in water and ion/water systems

253rd National Meeting (2017)

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