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

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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
Subjects:	Q Science > QC Physics Q Science > QD Chemistry
Divisions:	Faculty of Science > Chemistry Faculty of Science > Computer Science Faculty of Science > Physics
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:	Date Event 21 April 2008 Published
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

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