首页> 外文期刊>The Journal of Chemical Physics >The Widom line and dynamical crossover in supercritical water: Popular water models versus experiments
【24h】

The Widom line and dynamical crossover in supercritical water: Popular water models versus experiments

机译:超临界水中的Widom线和动力学交叉:流行的水模型与实验

获取原文
获取原文并翻译 | 示例
           

摘要

In a previous study [Gallo et al., Nat. Commun. 5, 5806 (2014)], we have shown an important connection between thermodynamic and dynamical properties of water in the supercritical region. In particular, by analyzing the experimental viscosity and the diffusion coefficient obtained in simulations performed using the TIP4P/2005 model, we have found that the line of response function maxima in the one phase region, the Widom line, is connected to a crossover from a liquid-like to a gas-like behavior of the transport coefficients. This is in agreement with recent experiments concerning the dynamics of supercritical simple fluids. We here show how different popular water models (TIP4P/2005, TIP4P, SPC/E, TIP5P, and TIP3P) perform in reproducing thermodynamic and dynamic experimental properties in the supercritical region. In particular, the comparison with experiments shows that all the analyzed models are able to qualitatively predict the dynamical crossover from a liquid-like to a gas-like behavior upon crossing the Widom line. Some of the models perform better in reproducing the pressure-temperature slope of theWidom line of supercritical water once a rigid shift of the phase diagram is applied to bring the critical points to coincide with the experimental ones. (C) 2015 AIP Publishing LLC.
机译:在先前的研究中[Gallo等,Nat。公社5,5,806(2014)],我们已经显示了超临界区域中水的热力学和动力学特性之间的重要联系。特别是,通过分析在使用TIP4P / 2005模型进行的仿真中获得的实验粘度和扩散系数,我们发现,在一个相区域中响应函数最大值的线Widom线与从液体状到气体状的输送系数。这与有关超临界简单流体动力学的最新实验是一致的。我们在这里展示了不同的流行水模型(TIP4P / 2005,TIP4P,SPC / E,TIP5P和TIP3P)如何在超临界区域再现热力学和动态实验特性。特别地,与实验的比较表明,所有分析的模型都能够定性地预测在越过Widom线时从液体行为到气体行为的动态交叉。一旦应用了相图的刚性位移使临界点与实验点重合,某些模型在再现超临界水的Widom线的压力-温度斜率方面会表现更好。 (C)2015 AIP Publishing LLC。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱:kefu@zhangqiaokeyan.com

京公网安备:11010802029741号 ICP备案号:京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有
  • 客服微信

  • 服务号