Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 128, Issue 15, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.2888999
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Funding
- Engineering and Physical Sciences Research Council [GR/S80127/01, EP/F010834/1] Funding Source: researchfish
- EPSRC [EP/F010834/1] Funding Source: UKRI
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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.
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