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Metadynamics simulations of ice nucleation and growth
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Quigley, David and Rodger, P. Mark (2008) Metadynamics simulations of ice nucleation and growth. Journal of Chemical Physics, Vol.128 (No.15). article no. 154518 . doi:10.1063/1.2888999 ISSN 0021-9606.
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Official URL: http://dx.doi.org/10.1063/1.2888999
Abstract
The metadynamics method for accelerating rate events in molecular simulations is applied to the problem of ice freezing. We demonstrate homogeneous nucleation and growth of ice at 180 K in the isothermal-isobaric ensemble without the presence of external fields or surfaces. This result represents the first report of continuous and dynamic ice nucleation in a system of freely evolving density. Simulations are conducted using a variety of periodic simulation domains. In all cases the cubic polymorph ice I-c is grown. The influence of boundary effects on estimates of the nucleation free energy barrier are discussed in relation to differences between this and earlier work. (c) 2008 American Institute of Physics.
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 > Chemistry Faculty of Science, Engineering and Medicine > Science > Computer Science Faculty of Science, Engineering and Medicine > Science > Physics |
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Library of Congress Subject Headings (LCSH): | Molecular dynamics -- Computer simulation, Nucleation, Ice | ||||
Journal or Publication Title: | Journal of Chemical Physics | ||||
Publisher: | American Institute of Physics | ||||
ISSN: | 0021-9606 | ||||
Official Date: | 21 April 2008 | ||||
Dates: |
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Volume: | Vol.128 | ||||
Number: | No.15 | ||||
Number of Pages: | 7 | ||||
Page Range: | article no. 154518 | ||||
DOI: | 10.1063/1.2888999 | ||||
Status: | Peer Reviewed | ||||
Publication Status: | Published |
Data sourced from Thomson Reuters' Web of Knowledge
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