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NaCl nucleation from brine in seeded simulations : sources of uncertainty in rate estimates
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Zimmermann, Nils. E. R., Vorselaars, Bart, Espinosa, Jorge R., Quigley, David, Smith, William R., Sanz, Eduardo, Vega, Carlos and Peters, Baron (2018) NaCl nucleation from brine in seeded simulations : sources of uncertainty in rate estimates. The Journal of Chemical Physics, 148 (22). 222838. doi:10.1063/1.5024009 ISSN 0021-9606.
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Official URL: http://dx.doi.org/10.1063/1.5024009
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.
Item Type: | Journal Article | |||||||||||||||||||||
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Subjects: | Q Science > QC Physics Q Science > QD Chemistry |
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | |||||||||||||||||||||
Library of Congress Subject Headings (LCSH): | Nucleation, Chemistry, Physical and theoretical | |||||||||||||||||||||
Journal or Publication Title: | The Journal of Chemical Physics | |||||||||||||||||||||
Publisher: | AIP | |||||||||||||||||||||
ISSN: | 0021-9606 | |||||||||||||||||||||
Official Date: | 30 May 2018 | |||||||||||||||||||||
Dates: |
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Volume: | 148 | |||||||||||||||||||||
Number: | 22 | |||||||||||||||||||||
Article Number: | 222838 | |||||||||||||||||||||
DOI: | 10.1063/1.5024009 | |||||||||||||||||||||
Status: | Peer Reviewed | |||||||||||||||||||||
Publication Status: | Published | |||||||||||||||||||||
Access rights to Published version: | Open Access (Creative Commons) | |||||||||||||||||||||
Date of first compliant deposit: | 31 January 2019 | |||||||||||||||||||||
Date of first compliant Open Access: | 1 February 2019 | |||||||||||||||||||||
RIOXX Funder/Project Grant: |
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