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Thermodynamic mechanism of the density anomaly of liquid water

机译：液态水密度异常的热力学机理

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Although density anomaly of liquid water has long been studied by many different authors up to now, it is not still cleared what thermodynamic mechanism induces the anomaly. The thermodynamic properties of substances are determined by interparticle interactions. We analyze what characteristics of pair potential cause the density anomaly on the basis of statistical mechanics and thermodynamics using a thermodynamically self-consistent Ornstein-Zernike approximation (SCOZA). We consider a fluid of spherical particles with a pair potential given by a hard-core repulsion plus a soft-repulsion and an attraction. We show that the density anomaly occurs when the value of the soft-repulsive potential at hard-core contact is in some proper range, and the range depends on the attraction. Further, we show that the behavior of the excess internal energy plays an essential role in the density anomaly and the behavior is mainly determined by the values of the soft-repulsive potential, especially near the hard core contact. Our results show that most of ideas put forward up to now are not the direct causes of the density anomaly of liquid water.
机译：尽管到目前为止，许多不同的作者都对液态水的密度异常进行了长期的研究，但是尚不清楚哪种热力学机制会引起这种异常。物质的热力学性质取决于粒子间的相互作用。我们基于统计力学和热力学，使用热力学自洽的Ornstein-Zernike逼近（SCOZA）分析对势的哪些特征会引起密度异常。我们考虑一种具有一对势的球形粒子流体，该势由硬核排斥力加上软排斥力和吸引力给出。我们表明，当硬核接触处的软排斥电位的值在某个适当范围内时，就会发生密度异常，并且该范围取决于吸引力。此外，我们表明，过量内部能量的行为在密度异常中起着至关重要的作用，并且该行为主要由软排斥势的值决定，尤其是在硬核接触附近。我们的结果表明，到目前为止提出的大多数想法并不是造成液态水密度异常的直接原因。

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