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Data to support: 'Interplay of multiple clusters and initial interface positioning for forward flux sampling of crystal nucleation'
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Blow, Katarina E., Tribello, Gareth A., Sosso, Gabriele C. and Quigley, David (2023) Data to support: 'Interplay of multiple clusters and initial interface positioning for forward flux sampling of crystal nucleation'. [Dataset]
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SupplementaryMaterial_IckuBrui.zip - Published Version Available under License Creative Commons Attribution 4.0. Download (1420Kb) |
Official URL: https://doi.org/10.1063/5.0152343
Abstract
Forward flux sampling (FFS) is a path sampling technique widely used in computer simulations of crystal nucleation from the melt. In such studies, the order parameter underpinning the progress of the FFS algorithm is often the size of the largest crystalline nucleus. In this work, we investigate the effects of two computational aspects of FFS simulations, using the prototypical Lennard-Jones liquid as our computational test bed. First, we quantify the impact of the positioning of the liquid basin and first interface in the space of the order parameter. In particular, we demonstrate that these choices are key to ensuring the consistency of the FFS results. Second, we focus on the frequently encountered scenario where the population of crystalline nuclei is such that there are multiple clusters of size comparable to the largest one. We demonstrate the contribution of clusters other than the largest cluster to the initial flux; however, we also show that they can be safely ignored for the purposes of converging a full FFS calculation. We also investigate the impact of different clusters merging, a process that appears to be facilitated by substantial spatial correlations—at least at the supercooling considered here. Importantly, all of our results have been obtained as a function of system size, thus contributing to the ongoing discussion on the impact of finite size effects on simulations of crystal nucleation. Overall, this work either provides or justifies several practical guidelines for performing FFS simulations that can also be applied to more complex and/or computationally expensive models.
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 > Chemistry Faculty of Science, Engineering and Medicine > Science > Physics Faculty of Science, Engineering and Medicine > Science > Centre for Scientific Computing |
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Library of Congress Subject Headings (LCSH): | Crystal growth, Nucleation, Computational physics, Molecular crystals, Crystallography | |||||||||
Publisher: | University of Warwick, Department of Physics | |||||||||
Official Date: | 3 August 2023 | |||||||||
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Status: | Not Peer Reviewed | |||||||||
Publication Status: | Published | |||||||||
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Access rights to Published version: | Open Access (Creative Commons) | |||||||||
Description: | The supplementary material for this paper includes graphs of the number of boundary crossings as a function of time and the radial distribution function of single solid particles; several graphs showing different implementations of the λ′ test—the influence of λA placement, the effect of using all nuclei for the fluxes, and the impact of keeping velocities and of storing configurations not "on the interface"; and change in direct and effective fluxes as a result of sampling interval. In addition, it also shows the influence of different values of λA on interfaces up to λ3. |
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Date of first compliant deposit: | 3 August 2023 | |||||||||
Date of first compliant Open Access: | 3 August 2023 | |||||||||
RIOXX Funder/Project Grant: |
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Open Access Version: |
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