Widom三角洲超临界流体结构转变的对应态框架
A corresponding-state framework for the structural transition of supercritical fluids across the Widom delta
摘要：
提出了一种基于自由基Voronoi曲面细分的多原子分子超临界气液共存区Widom delta的分类算法。具体来说，我们使用加权平均场分类方法将分子分类为类气体或类液体。采用经典逾渗理论的方法来认识构造转换的一般性，并对Widom三角洲进行定位。对各种超临界流体的结构分析表明，所提出的方法检测的吸引相互作用的超临界流体的结构转变的影响。此外，我们证明了超临界气液共存区的水重叠的响应函数的最大值的脊。从压力-温度关系出发，导出了三参数对应态定理，即如果一种物质的折合压力、折合温度和临界压缩因子相同，则两种物质的类气体分子所占的比例相等。
英文摘要：
This work proposes a classification algorithm based on the radical Voronoi tessellation to define the Widom delta, supercritical gas-liquid coexistence region, of polyatomic molecules. In specific, we use a weighted mean-field classification method to classify a molecule into either gas-like or liquid-like. Classical percolation theory methods are adopted to understand the generality of the structural transition and to locate the Widom delta. A structural analysis on various supercritical fluids shows that the proposed method detects the influence of the attractive interaction on the structural transition of supercritical fluids. Moreover, we demonstrate that the supercritical gas-liquid coexistence region of water overlap with the ridges of the response function maxima. From the pressure-temperature relation, a three-parameter corresponding state theorem is derived, which states that the fraction of gas-like molecules of a substance is equal to that of another if their reduced pressure, reduced temperature and the critical compressibility factor are the same.
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