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- W2624886776 abstract "Recent equation of state calculations [E. Lascaris, Phys. Rev. Lett. 116, 125701 (2016)] for an ionic model of silica suggest that it undergoes a density-driven, liquid–liquid phase transition (LLPT) similar to the controversial transition hypothesized to exist in deeply supercooled water. Here, we perform extensive free energy calculations to scrutinize the model’s low-temperature phase behavior and confirm the existence of a first-order phase transition between two liquids with identical compositions but different densities. The low-density liquid (LDL) exhibits tetrahedral order, which is partially disrupted in the high-density liquid (HDL) by the intrusion of additional particles into the primary neighbor shell. Histogram reweighting methods are applied to locate conditions of HDL–LDL coexistence and the liquid spinodals that bound the two-phase region. Spontaneous liquid–liquid phase separation is also observed directly in large-scale molecular dynamics simulations performed inside the predicted two-phase region. Given its clear LLPT, we anticipate that this model may serve as a paradigm for understanding whether similar transitions occur in water and other tetrahedral liquids." @default.
- W2624886776 created "2017-06-23" @default.
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- W2624886776 date "2017-06-15" @default.
- W2624886776 modified "2023-10-17" @default.
- W2624886776 title "Liquid–liquid phase transition in an ionic model of silica" @default.
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- W2624886776 doi "https://doi.org/10.1063/1.4984335" @default.
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