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Thermodynamics, dynamics, and structure of supercritical water at extreme conditions

机译：极端条件下超临界水的热力学，动力学和结构

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Molecular dynamics (MD) simulations to understand the thermodynamic, dynamic, and structural changes in supercritical water across the Frenkel line and the melting line have been performed. The two-phase thermodynamic model [J. Phys. Chem. B, 2010,114(24), 8191-8198] and the velocity autocorrelation functions are used to locate the Frenkel line and to calculate the thermodynamic and dynamic properties. The Frenkel lines obtained from the two-phase thermodynamic model and the velocity autocorrelation criterion do not agree with each other. Structural characteristics and the translational diffusion dynamics of water suggest that this inconsistency could arise from the two oscillatory modes in water, which are associated with the bending of hydrogen bonds and intermolecular collisions inside the first coordination shell. The overall results lead us to conclude that the universality of the Frenkel line as a dynamic crossover line from rigid to nonrigid fluids is preserved in water.
机译：已经进行了用于了解Frenkel线上的热力学，动态和结构变化的分子动力学（MD）模拟。 两相热力学模型[J. 物理。 化学。 B，2010,114（24），8191-8198]和速度自相关函数用于定位Frenkel系列并计算热力学和动态特性。 从两相热力学模型获得的弗雷塞尔线和速度自相关标准不一致。 水的结构特征和平移扩散动态表明这种不一致可能从水中的两个振荡模式产生，这与第一配位壳内的氢键弯曲和分子间碰撞相关联。 总体结果导致我们得出结论，Frenkel系列作为动态交叉线从刚性流体的动态交叉线的普遍性被保存在水中。

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