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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)
	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)

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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

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:

Department of Physics, University of Warwick

Official Date:

1 June 2018

Dates:

Date	Event
1 June 2018	Published

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Not Peer Reviewed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

University of Warwick

Description:

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. Each data set in figure 1 is stored as a two-column ASCII text file with the molality in the first column and the corresponding electrolyte chemical potential in the second column.

2) nucleus_size_vs_time/
Contains, for each of three molalities, nucleus size vs simulated time data for a range of initial nucleus seed sizes (nsphere). Each seed
nucleus size directory contains multiple sub-directories corresponding to a different way of assigning NaCl ions to clusters, identified as s_1 to s_5. Several realisations of each trajectory are provided for averaging purposes. Each realisation is stored as a seperate ASCII
text file with multiple columns described by the header.

3) SM/
Additional data series used in producing the plots within the supplementary information. Formatted as two-column ASCII text files x,y.

RIOXX Funder/Project Grant:

Project/Grant ID	RIOXX Funder Name	Funder ID
STPGP No. 479466-15	[NSERC] Natural Sciences and Engineering Research Council of Canada	http://dx.doi.org/10.13039/501100000038
EP/H00341X/1	[EPSRC] Engineering and Physical Sciences Research Council	http://dx.doi.org/10.13039/501100000266
Camille Dreyfus Teacher Scholar Award	Camille and Henry Dreyfus Foundation	http://dx.doi.org/10.13039/100001082
UNSPECIFIED	Eli Lilly and Company	http://dx.doi.org/10.13039/100004312
FIS2016-78117-P	[MINECO] Ministerio de Economía y Competitividad	http://dx.doi.org/10.13039/501100003329
Contract No. DEAC02-05-CH11231: Materials Project program KC23MP	Basic Energy Sciences	http://dx.doi.org/10.13039/100006151