Bingham, RJ, Rizzi, LG, Cabriolu, R et al. (1 more author) (2013) Communication: Non-monotonic supersaturation dependence of the nucleus size of crystals with anisotropically interacting molecules. Journal of Chemical Physics, 139 (24). 241101. ISSN 0021-9606
Abstract
We study the nucleation of model two-dimensional crystals formed from anisotropically interacting molecules using kinetic Monte Carlo simulations and the forward flux sampling algorithm. The growth probability P(n) of a cluster of n molecules is measured while the supersaturation s and interaction anisotropy of the molecules are varied, in order to gain insight into the nucleation mechanism. It is found that with increasing degree of interaction anisotropy the nucleus size (defined as the cluster size at which P(n) = 0.5) can increase with increasing s, with sharp jumps at certain s values. Analysis of the cluster shape reveals that nucleation in the system studied is of a non-standard form, in that it embodies elements of both the classical nucleation theory and the density functional theory frameworks.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2013, American Institute of Physics. This is an author produced version of a paper published in Journal of Chemical Physics. Uploaded in accordance with the publisher's self-archiving policy. |
Dates: |
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Institution: | The University of Leeds |
Academic Units: | The University of Leeds > Faculty of Engineering & Physical Sciences (Leeds) > School of Chemistry (Leeds) |
Depositing User: | Symplectic Publications |
Date Deposited: | 08 Jun 2015 10:57 |
Last Modified: | 16 Jan 2018 17:04 |
Published Version: | http://dx.doi.org/10.1063/1.4861044 |
Status: | Published |
Publisher: | American Institute of Physics |
Identification Number: | 10.1063/1.4861044 |
Related URLs: | |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:84713 |