Frenkel Phonon Theory of Liquid Thermodynamics Developed

by Tommy on 24/02/2017

This qualifies as a landmark study.

Direct links between dynamical, thermodynamic and structural properties of liquids: modelling results, L. Wang, C. Yang, M. T. Dove, Yu. D. Fomin, V. V. Brazhkin and K. Trachenko (23 February 2017)

We develop an approach to liquid thermodynamics based on collective modes. We perform extensive molecular dynamics simulations of noble, molecular and metallic liquids and provide the 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 inter-relationships between structure, dynamics and thermodynamics of liquids and supercritical fluids.

Comments are closed.