NaCl nucleation from brine in seeded simulations: Sources of uncertainty in rate estimates

• DOI: 10.1063/1.5024009
• Publication Date: 2018-05-30T14:29:54Z
• Authors: Nils. E. R. Zimme...; Bart Vorselaars; Jorge R. Espinosa; David Quigley; William R. Smith; Eduardo Sanz; Carlos Vega; Baron Peters
• Keywords: Supersaturation; Brine

This work reexamines seeded simulation results for NaCl nucleation from a supersaturated aqueous solution at 298.15 K and 1 bar pressure. We present linear regression approach analyzing data that provides both rates uncertainty estimates. Our show obtained simulations rely critically on precise driving force the model system. The vs. solute concentration curve need not exactly reproduce of real system, but it should accurately describe thermodynamic properties also rate estimates depend strongly nucleus size metric. systematically increase as more stringent local order parameters are used to count members cluster provide tentative suggestions appropriate clustering criteria.