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Kinetic control of competing nuclei in a dimer lattice-gas model
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Mandal, Dipanjan and Quigley, David (2022) Kinetic control of competing nuclei in a dimer lattice-gas model. The Journal of Chemical Physics, 157 (21). 214501. doi:10.1063/5.0120483 ISSN 0021-9606.
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WRAP-Kinetic-control-of-competing-nuclei-in-a-dimer-lattice-gas-model-Quigley-2022.pdf - Accepted Version - Requires a PDF viewer. Available under License Creative Commons Attribution 4.0. Download (639Kb) | Preview |
Official URL: https://aip.scitation.org/doi/10.1063/5.0120483
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 of 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 the relative rate at which solute is replenished from their respective reservoirs. 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: | 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, Lattice gas, Monte Carlo method | ||||||||
Journal or Publication Title: | The Journal of Chemical Physics | ||||||||
Publisher: | American Institute of Physics | ||||||||
ISSN: | 0021-9606 | ||||||||
Official Date: | 1 December 2022 | ||||||||
Dates: |
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Volume: | 157 | ||||||||
Number: | 21 | ||||||||
Number of Pages: | 9 | ||||||||
Article Number: | 214501 | ||||||||
DOI: | 10.1063/5.0120483 | ||||||||
Status: | Peer Reviewed | ||||||||
Publication Status: | Published | ||||||||
Access rights to Published version: | Restricted or Subscription Access | ||||||||
Date of first compliant deposit: | 12 December 2022 | ||||||||
Date of first compliant Open Access: | 12 December 2022 | ||||||||
RIOXX Funder/Project Grant: |
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