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Data for Kinetic control of competing nuclei in a dimer lattice-gas model
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Mandal, Dipanjan and Quigley, David (2022) Data for Kinetic control of competing nuclei in a dimer lattice-gas model. [Dataset]
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Official URL: http://wrap.warwick.ac.uk/168078/
Abstract
Nucleation is a key step in the synthesis of new material from solution. Well-established lattice-gas models can be used to gain insight into the basic physics of nucleation pathways involving a single nucleus type. In many situations a solution is supersaturated with respect to more than one precipitating phase. This can generate a population both stable and metastable nuclei on similar timescales and hence complex nucleation pathways involving competition between the two. In this study we introduce a lattice-gas model based on two types of interacting dimer representing particles in solution. Each type of dimer nucleates to a specific space-filling structure. Our model is tuned such that stable and metastable phases nucleate on a similar timescale. Either structure may nucleate first, with probability sensitive to dimer mobility. We calculate these nucleation rates via Forward-Flux Sampling and demonstrate how the resulting data can be used to infer the nucleation outcome and pathway. Possibilities include direct nucleation of the stable phase, domination of long-lived metastable crystallites, and pathways in which the stable phase nucleates only after multiple post-critical nuclei of the metastable phase have appeared.
Item Type: | Dataset | ||||||||
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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, Lattice gas, Monte Carlo method | ||||||||
Publisher: | University of Warwick, Department of Physics | ||||||||
Official Date: | 18 November 2022 | ||||||||
Dates: |
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Status: | Not Peer Reviewed | ||||||||
Publication Status: | Published | ||||||||
Media of Output (format): | .gnu | ||||||||
Access rights to Published version: | Open Access (Creative Commons) | ||||||||
Copyright Holders: | University of Warwick | ||||||||
Description: | Data files and corresponding gnuplot script files (*.gnu) for each figure is available in the respective folders fig3-7. All plots were produced using GNUPLOT 5.2 patch level 2. |
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Date of first compliant deposit: | 11 November 2022 | ||||||||
Date of first compliant Open Access: | 18 November 2022 | ||||||||
RIOXX Funder/Project Grant: |
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Contributors: |
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