期刊
JOURNAL OF CHEMICAL PHYSICS
卷 148, 期 22, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.5024009
关键词
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资金
- Natural Sciences and Engineering Council of Canada under STPGP [479466-15]
- EPSRC [EP/H00341X/1]
- Camille Dreyfus Teacher Scholar Award
- Eli Lilly and Company
- MINECO [FIS2016-78117-P]
- U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division [DEAC02-05-CH11231, KC23MP]
- EPSRC [EP/H00341X/1] Funding Source: UKRI
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. (c) 2018 Author(s).
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