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Direct links between dynamical, thermodynamic, and structural properties of liquids: Modeling results

L. Wang1, C. Yang1, M. T. Dove1, Yu. D. Fomin2, V. V. Brazhkin2, and K. Trachenko1

  • 1School of Physics and Astronomy, Queen Mary University of London, Mile End Road, London E1 4NS, United Kingdom
  • 2Institute for High Pressure Physics, RAS, 142190 Moscow, Russia

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Phys. Rev. E 95, 032116 – Published 7 March, 2017

DOI: https://doi.org/10.1103/PhysRevE.95.032116

Abstract

We develop an approach to liquid thermodynamics based on collective modes. We perform extensive molecular-dynamics simulations of noble, molecular, and metallic liquids, and we provide direct evidence that liquid energy and specific heat are well-described by the temperature dependence of the Frenkel (hopping) frequency. The agreement between predicted and calculated thermodynamic properties is seen in the notably wide range of temperature spanning tens of thousands of Kelvin. The range includes both subcritical liquids and supercritical fluids. We discuss the structural crossover and interrelationships between the structure, dynamics, and thermodynamics of liquids and supercritical fluids.

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Phys. Rev. E 95, 032116– Published 7 March, 2017
  • Received 19 October 2016

©2017 American Physical Society

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