期刊
JOURNAL OF CHEMICAL PHYSICS
卷 137, 期 19, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4766362
关键词
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资金
- Engineering and Physical Sciences Research Council
- Direccion General de Investigacion Cientifica y Tecnica [FIS2010-16159, FIS2010-15502]
- EPSRC [EP/I001352/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/I001352/1] Funding Source: researchfish
We present a local order parameter based on the standard Steinhardt-Ten Wolde approach that is capable both of tracking and of driving homogeneous ice nucleation in simulations of all-atom models of water. We demonstrate that it is capable of forcing the growth of ice nuclei in supercooled liquid water simulated using the TIP4P/2005 model using over-biassed umbrella sampling Monte Carlo simulations. However, even with such an order parameter, the dynamics of ice growth in deeply supercooled liquid water in all-atom models of water are shown to be very slow, and so the computation of free energy landscapes and nucleation rates remains extremely challenging. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4766362]
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