Accordino S R, Rodriguez Fris J A, Sciortino F, Appignanesi G A
Sección Fisicoquımica - INQUISUR and Departamento de Quımica, Universidad Nacional del Sur, Avenida Alem, Bahıa Blanca, Argentina.
Eur Phys J E Soft Matter. 2011 May;34(5):48. doi: 10.1140/epje/i2011-11048-1. Epub 2011 May 16.
Several evidences have helped to establish the two-state nature of liquid water. Thus, within the normal liquid and supercooled regimes water has been shown to consist of a mixture of well-structured, low-density molecules and unstructured, high-density ones. However, quantitative analyses have faced the burden of unambiguously determining both the presence and the fraction of each kind of water "species". A recent approach by combining a local structure index with potential-energy minimisations allows us to overcome this difficulty. Thus, in this work we extend such study and employ it to quantitatively determine the fraction of structured molecules as a function of temperature for different densities. This enables us to validate predictions of two-state models.
多项证据有助于确立液态水的双态性质。因此，在正常液态和过冷状态下，水已被证明由结构良好、低密度的分子与无结构、高密度的分子混合而成。然而，定量分析面临着明确确定每种水“物种”的存在及其比例的难题。最近一种将局部结构指数与势能最小化相结合的方法使我们能够克服这一困难。因此，在这项工作中，我们扩展了此类研究，并将其用于定量确定不同密度下结构化分子的比例随温度的变化。这使我们能够验证双态模型的预测。
