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Updated: Feb 8, 2026

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Published on: June 25, 2018
NaCl nucleation from brine in seeded simulations: Sources of uncertainty in rate estimates
Nils E R Zimmermann1, Bart Vorselaars2, Jorge R Espinosa3
1Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA.
Abstract:
This work reexamines seeded simulation results for NaCl nucleation from a supersaturated aqueous solution at 298.15 K and 1 bar pressure. 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.
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