Second critical point in two realistic models of water

Second critical point in two realistic models of water

Liquid-liquid critical point of water

Despite a broad range of experimental observations that indirectly point out the possible existence of a liquid-liquid phase transition in deeply supercooled water, no unambiguous experiment has shown this yet. The challenges of performing experiments under such conditions are associated with the inevitable rapid crystallization of the metastable liquid state, and therefore computational simulations become a crucial alternative. Using two accurate classical models of water and long (more than 40 microseconds) isobaricisothermal molecular dynamics simulations, Debenedetti et al. provide strong computational evidence of the presence of a second metastable liquid-liquid critical point in the deeply supercooled region that has critical behavior consistent with the three-dimensional Ising universality class.

Science this issue p. 289


The hypothesis that water has a second critical point at deeply supercooled conditions was formulated to provide a thermodynamically consistent interpretation of numerous experimental observations. A large body of work has been devoted to verifying or falsifying this hypothesis, but no unambiguous experimental proof has yet been found. Here, we use histogram reweighting and large-system scattering calculations to investigate computationally two molecular models of water, TIP4P/2005 and TIP4P/Ice, widely regarded to be among the most accurate classical force fields for this substance. We show that both models have a metastable liquid-liquid critical point at deeply supercooled conditions and that this critical point is consistent with the three-dimensional Ising universality class.

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