The DOI matches its Crossref record; 2 of the 2 references it cites were found in a registry or an index.
Metadynamics simulations of ice nucleation and growth
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 Ic 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.
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Cites
Laio, A., & Parrinello, M. (2002) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.202427399 · Cited by 5,626
Assessing the Accuracy of Metadynamics
Laio, A., Rodriguez-Fortea, A., Gervasio, F. L., Ceccarelli, M., & Parrinello, M. (2005) · The Journal of Physical Chemistry B · doi:10.1021/jp045424k · Cited by 517
Cited by
Laio, A., & Gervasio, F. L. (2008) · Reports on Progress in Physics · doi:10.1088/0034-4885/71/12/126601 · Cited by 1,619
Simulating water with rigid non-polarizable models: a general perspective
Vega, C., & Abascal, J. L. F. (2011) · Physical Chemistry Chemical Physics · doi:10.1039/c1cp22168j · Cited by 991
Homogeneous Ice Nucleation at Moderate Supercooling from Molecular Simulation
Sanz, E., Vega, C., Espinosa, J. R., Caballero-Bernal, R., Abascal, J. L. F., & Valeriani, C. (2013) · Journal of the American Chemical Society · doi:10.1021/ja4028814 · Cited by 334
Metadata
- Authors
- Quigley, D., & Rodger, P. M.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2008-04-18
- Volume
- 128
- Issue
- 15
- Pages
- 154518-154518
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1965139046
- Cited by
- 172
- References
- 2
- FWCI
- 7.40
- Type
- journal article
- Language
- en
- Open access
- closed
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