Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 138, Issue 3, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4775738
Keywords
-
Funding
- Natural Sciences and Engineering Research Council (Canada) (NSERC)
- CRC
Ask authors/readers for more resources
We carry out umbrella sampling Monte Carlo simulations to evaluate the free energy surface of the ST2 model of water as a function of two order parameters, the density and a bond-orientational order parameter. We approximate the long-range electrostatic interactions of the ST2 model using the reaction-field method. We focus on state points in the vicinity of the liquid-liquid critical point proposed for this model in earlier work. At temperatures below the predicted critical temperature we find two basins in the free energy surface, both of which have liquid-like bond orientational order, but differing in density. The pressure and temperature dependence of the shape of the free energy surface is consistent with the assignment of these two basins to the distinct low density and high density liquid phases previously predicted to occur in ST2 water. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4775738]
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available