超临界水渗流线、响应函数和Voronoi多面体分析
Percolation line, response functions, and Voronoi polyhedra analysis in supercritical water
摘要：
考虑到水的原始模型，超临界流体中的渗流的物理相关性（意义）的问题得到解决。两种不同的标准，物理和配置，用于集群的定义在蒙特卡罗模拟在一定范围内的压力，以确定渗流线和偏度，和一个理论分析状态方程用于评估响应函数。据发现，这两个标准几乎产生相同的渗流线。然而，与简单流体的研究结果不同，响应函数极值的轨迹表现出与渗流线完全不同的密度/压力依赖性。的热力学性质和可检测的结构变化的极值的轨迹之间的唯一潜在的重合被发现的等温压缩系数和Voronoi邻居分布偏度最大值。
英文摘要：
The problem of a physical relevance (meaning) of percolation in supercritical fluids is addressed considering a primitive model of water. Two different criteria, physical and configurational, are used for the cluster definition in Monte Carlo simulations over a range of pressures to determine the percolation line and skewness, and a theoretical analytic equation of state is used to evaluate response functions. It is found that both criteria yield practically the same percolation line. However, unlike the findings for simple fluids, the loci of the response function extrema exhibit density/pressure dependence quite different from that of the percolation line. The only potential coincidence between the loci of the extrema of a thermodynamic property and a detectable structural change is found for the coefficient of isothermal compressibility and Voronoi neighbors distribution skewness maximum.
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