Molecular-Scale Remnants of the Liquid-Gas Transition in Supercritical Polar Fluids
Molecular-Scale Remnants of the Liquid-Gas Transition in Supercritical Polar Fluids
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DOI：
10.1103/physrevlett.115.117801
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发表时间：
2015-09-11
影响因子：
8.6
通讯作者：
Martyna, G. J.
中科院分区：
文献类型：
--
作者：
Sokhan, V. P.;Jones, A.;Martyna, G. J.
一个水的电子粗粒化模型揭示了深入到超临界区域的液体-气体转变的持久痕迹。分子偶极子密度依赖性的交叉产生于非渗流氢键的开始。交叉点与标度区域中的Widom线重合，但延伸得更远，跟踪了热容极大值，为“一相”流体中的液态点和气态点提供了证据。即使在偶极极限模型中，这种影响也存在，这表明这对所有分子液体在液相中表现出偶极增强是常见的。
An electronically coarse-grained model for water reveals a persistent vestige of the liquid-gas transition deep into the supercritical region. A crossover in the density dependence of the molecular dipole arises from the onset of nonpercolating hydrogen bonds. The crossover points coincide with the Widom line in the scaling region but extend farther, tracking the heat capacity maxima, offering evidence for liquidlike and gaslike state points in a "one-phase" fluid. The effect is present even in dipole-limit models, suggesting that it is common for all molecular liquids exhibiting dipole enhancement in the liquid phase.