Second critical point in two realistic models of water
Second critical point in two realistic models of water
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DOI：
10.1126/science.abb9796
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发表时间：
2020-07-17
期刊：
影响因子：
56.9
通讯作者：
Zerze, Gul H.
中科院分区：
文献类型：
--
作者：
Debenedetti, Pablo G.;Sciortino, Francesco;Zerze, Gul H.
水在深度过冷条件下具有第二临界点的假设被制定为对大量实验观察结果提供热力学一致的解释。大量的工作致力于验证或证伪这一假设，但尚未找到明确的实验证据。在这里，我们使用直方图重新加权和大系统散射计算来研究水的两种分子模型，TIP4P/2005 和 TIP4P/Ice，这两种模型被广泛认为是该物质最准确的经典力场之一。我们表明，两个模型在深度过冷条件下都具有亚稳态液-液临界点，并且该临界点与三维伊辛普适性类一致。
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.