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The seven deadly sins : when computing crystal nucleation rates, the devil is in the details
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Blow, Katarina E., Quigley, David and Sosso, Gabriele C. (2021) The seven deadly sins : when computing crystal nucleation rates, the devil is in the details. The Journal of Chemical Physics, 155 (4). doi:10.1063/5.0055248 ISSN 0021-9606.
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Official URL: https://doi.org/10.1063/5.0055248
Abstract
The formation of crystals has proven to be one of the most challenging phase transformations to quantitatively model - let alone to actually understand - be it by means of the latest experimental technique or the full arsenal of enhanced sampling approaches at our disposal. One of the most crucial quantities involved with the crystallization process is the nucleation rate, a single, elusive number that is supposed to quantify the average probability for a nucleus of critical size to occur within a certain volume and time span. A substantial amount of effort has been devoted to attempt a connection between the crystal nucleation rates computed by means of atomistic simulations and their experimentally measured counterparts. Sadly, this endeavour almost invariably fails to some extent, with the venerable classical nucleation theory typically blamed as the main culprit. Here, we review some of the recent advances in the field, focusing on a number of perhaps more subtle details that are sometimes overlooked when computing nucleation rates. We believe it is important for the community to be aware of the full impact of aspects such as finite size effects and slow dynamics, that often introduce inconspicuous and yet non-negligible sources of uncertainty into our simulations. In fact, it is key to obtain robust and reproducible trends to be leveraged so as to shed new light on the kinetics of a process, that of crystal nucleation, which is involved into countless practical applications, from the formulation of pharmaceutical drugs to the manufacturing of nano-electronic devices.
Item Type: | Journal Article | ||||||||||||
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Subjects: | Q Science > QD Chemistry | ||||||||||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry Faculty of Science, Engineering and Medicine > Science > Physics Faculty of Science, Engineering and Medicine > Science > Chemistry > Computational and Theoretical Chemistry Centre |
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Library of Congress Subject Headings (LCSH): | Crystallography, Nucleation | ||||||||||||
Journal or Publication Title: | The Journal of Chemical Physics | ||||||||||||
Publisher: | American Institute of Physics | ||||||||||||
ISSN: | 0021-9606 | ||||||||||||
Official Date: | 22 July 2021 | ||||||||||||
Dates: |
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Volume: | 155 | ||||||||||||
Number: | 4 | ||||||||||||
Number of Pages: | 17 | ||||||||||||
DOI: | 10.1063/5.0055248 | ||||||||||||
Status: | Peer Reviewed | ||||||||||||
Publication Status: | Published | ||||||||||||
Reuse Statement (publisher, data, author rights): | This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in Blow, Katarina E., Quigley, David and Sosso, Gabriele C. (2021) The seven deadly sins : when computing crystal nucleation rates, the devil is in the details. The Journal of Chemical Physics, 155 (4). doi:10.1063/5.0055248 and may be found at https://doi.org/10.1063/5.0055248 | ||||||||||||
Access rights to Published version: | Free Access (unspecified licence, 'bronze OA') | ||||||||||||
Copyright Holders: | AIP Publishing | ||||||||||||
Date of first compliant deposit: | 12 April 2022 | ||||||||||||
Date of first compliant Open Access: | 13 April 2022 | ||||||||||||
RIOXX Funder/Project Grant: |
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Open Access Version: |
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