Modern thermodynamic models incorporate the concept of association (hydrogen bonding) and they can describe very satisfactorily many properties of water containing mixtures. They have not been successful in representing water's anomalous properties and this work provides a possible explanation. We have analyzed and interpreted recent experimental data, molecular simulation results, and two-state theory approaches and compared against the predictions from thermodynamic models. We show that the dominance of the tetrahedral structure implemented in modern thermodynamic models may be the reason for their failure for describing water systems. While this study does not prove the two-state theories for water, it indicates that a high level of tetrahedral structure of water is not in agreement with water's anomalous properties when used in thermodynamic models.

中文翻译：

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多种见解呼吁修改现代热力学模型以解释水的结构波动


现代热力学模型结合了缔合（氢键）的概念，它们可以非常令人满意地描述含水混合物的许多性质。他们未能成功地描述水的异常特性，而这项工作提供了一种可能的解释。我们分析和解释了最近的实验数据、分子模拟结果和二态理论方法，并与热力学模型的预测进行了比较。我们表明，现代热力学模型中四面体结构的主导地位可能是它们无法描述水系统的原因。虽然这项研究没有证明水的二态理论，但它表明水的高水平四面体结构与热力学模型中水的反常性质并不相符。