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Data for Nucleation barrier reconstruction via the seeding method in a lattice model with competing nucleation pathways

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Lifanov, Yuri (2016) Data for Nucleation barrier reconstruction via the seeding method in a lattice model with competing nucleation pathways. [Dataset]

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Abstract

We study a three-species analogue of the Potts Lattice Gas (PLG) model of nucleation from solution in a regime where partially disordered solute is a viable thermodynamic phase. Using a muilticanonical sampling protocol we compute phase diagrams for the system, from which we determine a parameter regime where the partially disordered phase is metastable almost everywhere in the temperature–fugacity plane. The resulting model shows non-trivial nucleation and growth behaviour, which we examine via multidimensional free energy calculations. We consider the applicability of the model in capturing the multi–stage nucleation mechanisms of polymorphic biominerals (e.g. CaCO3). We then quantitatively explore the kinetics of nucleation in our model using the increasingly popular ”seeding” method. We compare the resulting free energy barrier heights to those obtained via explicit free energy calculations over a wide range of temperatures and fugacities, carefully considering propagation of statistical error. We find that the ability of the ”seeding” method to reproduce accurate free energy barriers is dependent on the degree of supersaturation, and severely limited by the use of a nucleation driving force ∆μ computed for bulk phases. We discuss possible reasons for this in terms of underlying kinetic assumptions, and those of classical nucleation theory.

Item Type: Dataset
Subjects: Q Science > QD Chemistry
Divisions: Faculty of Science, Engineering and Medicine > Science > Physics
Type of Data: Data generated by computer simulation and analysis thereof
Library of Congress Subject Headings (LCSH): Nucleation, Lattice theory
Publisher: Department of Physics, University of Warwick
Official Date: 2 September 2016
Dates:
DateEvent
July 2016Completion
2 September 2016Published
Collection date:
Date fromDate to
October 2012July 2016
Status: Not Peer Reviewed
Publication Status: Published
Media of Output (format): Data are in LaTeX plotting format (.tex files)
Access rights to Published version: Open Access
Description:

Folder "DATA/fig" contains all "*.tex" pgfplots (http://pgfplots.sourceforge.net/) figure files used in the production of the manuscript.

Any given "*.tex" file contains all numeric data necessary to render the corresponding figure.

The file "main.tex" can be compiled via pdflatex by issuing the command:

pdflatex -shell-escape main.tex

to the console, which should produce the file "main.pdf" containing all figure renders along with individual figure "*.pdf" files (already included).

Figures in "main.tex" appear in the same order as presented in the manuscript.

Numeric data for any plot of any given figure can be found in the "*.tex" file of the figure. Individual plots are either separated by the

"\nextgroupplot" command or are contained within the "\begin{axis} \end{axis}" clause. A line or a set of points are added to the figure via the

"\addplot" command, which takes a two, three or four column table as an input. The visual style of the line/set of points is fully defined within the

"\addplot" command, e.g.:

- Consider "phase_diag.tex", which defines a "groupplot" figure with three sub-plots

- The first sub-plot (phase diagram for c = 0.5) contains three lines using distinct marker styles and colours

- The four column table of the "\addplot" command contains the numeric data for the order-partial disorder coexistence line, with column contents specified in the square brackets of the "table" command:

1st column: values of the x coordinate
2nd column: values of the y coordinate
3rd column: values of the lower error bar
4th column: values of the upper error bar

Data from all figure files, except "fes_2D.tex", can be extracted as shown above.

The file "fes_2D.tex" contains contour matrices obtained via the matlab implementation of the contour plotter which is well documented online. Follow link “other” in related “urls” section below.

RIOXX Funder/Project Grant:
Project/Grant IDRIOXX Funder NameFunder ID
EP/E501311/1[EPSRC] Engineering and Physical Sciences Research Councilhttp://dx.doi.org/10.13039/501100000266
EP/H00341X/1[EPSRC] Engineering and Physical Sciences Research Councilhttp://dx.doi.org/10.13039/501100000266
EP/K000128/1[EPSRC] Engineering and Physical Sciences Research Councilhttp://dx.doi.org/10.13039/501100000266
Related URLs:
  • Other
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Contributors:
ContributionNameContributor ID
AuthorVorselaars, Bart52103
AuthorQuigley, David (Researcher in physics)15132

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