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Data for 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) Data for NaCl nucleation from brine in seeded simulations : sources of uncertainty in rate estimates. [Dataset]
Plain Text (Read Me File for the Dataset)
README_Zimmerman_et_al_JChemPhys_2018.TXT - Supplemental Material Available under License Creative Commons Attribution 4.0. Download (1154b) |
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Archive (ZIP) (Data underpinning article and README file)
Zimmermann_et_al_JChemPhys_2018.zip - Published Version Available under License Creative Commons Attribution 4.0. Download (790Kb) |
Official URL: http://wrap.warwick.ac.uk/101981
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: | Dataset | |||||||||||||||||||||
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Subjects: | Q Science > QD Chemistry | |||||||||||||||||||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | |||||||||||||||||||||
Type of Data: | Experimental data, simulation data | |||||||||||||||||||||
Library of Congress Subject Headings (LCSH): | Salt, Nucleation, Crystallography, Chlorides, Solution (Chemistry), Regression analysis, Molecular dynamics | |||||||||||||||||||||
Publisher: | University of Warwick, Department of Physics | |||||||||||||||||||||
Official Date: | 1 June 2018 | |||||||||||||||||||||
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Status: | Not Peer Reviewed | |||||||||||||||||||||
Publication Status: | Published | |||||||||||||||||||||
Media of Output (format): | ASCII text .dat files in zip file | |||||||||||||||||||||
Access rights to Published version: | Open Access (Creative Commons) | |||||||||||||||||||||
Copyright Holders: | University of Warwick | |||||||||||||||||||||
Description: | This archive contains 3 directories... 1) Figure 1/ 2) nucleus_size_vs_time/ 3) SM/ |
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Date of first compliant deposit: | 1 June 2018 | |||||||||||||||||||||
Date of first compliant Open Access: | 1 June 2018 | |||||||||||||||||||||
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