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arXiv · 1502.06502

Phase diagram of the ST2 model of water

Frank Smallenburg·Peter H. Poole·Francesco Sciortino
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Abstract

We evaluate the free energy of the fluid and crystal phases for the ST2 potential [F.H. Stillinger and A. Rahman, J. Chem. Phys. 60, 1545 (1974)] with reaction field corrections for the long-range interactions. We estimate the phase coexistence boundaries in the temperature-pressure plane, as well as the gas-liquid critical point and gas-liquid coexistence conditions. Our study frames the location of the previously identified liquid-liquid critical point relative to the crystalline phase boundaries, and opens the way for exploring crystal nucleation in a model where the metastable liquid-liquid critical point is computationally accessible.

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Frank Smallenburg, Peter H. Poole, Francesco Sciortino. 2015-02-24. Phase diagram of the ST2 model of water. https://doi.org/10.1080/00268976.2015.1043966

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