Data for NaCl nucleation from brine in seeded simulations : sources of uncertainty in rate estimates

We present a linear regression approach for analyzing seeded simulation data that provides both nucleation rates and uncertainty estimates. Our results show that rates obtained from seeded simulations rely critically on a precise driving force for the model system.

The driving force vs. solute concentration curve need not exactly reproduce that of the real system, but it should accurately describe the thermodynamic properties of the model system. We also show that rate estimates depend strongly on the nucleus size metric. We show that the rate estimates systematically increase as more stringent local order parameters are used to count members of a cluster and provide tentative suggestions for appropriate clustering criteria.<br><br>This archive contains 3 directories... 1) Figure 1/ Contains the electrolyte chemical potential data sets as calculated in this work and as extracted from earlier work by some of the authors.