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Issue 44, 2011
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Study of the ST2 model of water close to the liquid–liquid critical point

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We perform successive umbrella sampling grand canonical Monte Carlo computer simulations of the original ST2 model of water in the vicinity of the proposed liquid–liquid critical point, at temperatures above and below the critical temperature. Our results support the previous work of Y. Liu, A. Z. Panagiotopoulos and P. G. Debenedetti [J. Chem. Phys., 2009, 131, 104508], who provided evidence for the existence and location of the critical point for ST2 using the Ewald method to evaluate the long-range forces. Our results therefore demonstrate the robustness of the evidence for critical behavior with respect to the treatment of the electrostatic interactions. In addition, we verify that the liquid is equilibrated at all densities on the Monte Carlo time scale of our simulations, and also that there is no indication of crystal formation during our runs. These findings demonstrate that the processes of liquid-state relaxation and crystal nucleation are well separated in time. Therefore, the bimodal shape of the density of states, and hence the critical point itself, is a purely liquid-state phenomenon that is distinct from the crystal–liquid transition.

Graphical abstract: Study of the ST2 model of water close to the liquid–liquid critical point

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Publication details

The article was received on 15 Jul 2011, accepted on 05 Sep 2011 and first published on 30 Sep 2011

Article type: Paper
DOI: 10.1039/C1CP22316J
Citation: Phys. Chem. Chem. Phys., 2011,13, 19759-19764

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    Study of the ST2 model of water close to the liquid–liquid critical point

    F. Sciortino, I. Saika-Voivod and P. H. Poole, Phys. Chem. Chem. Phys., 2011, 13, 19759
    DOI: 10.1039/C1CP22316J

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