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

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 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.

10 pages, 6 figures

References in corpus (12)

• Microscopic dynamics in liquid metals: the experimental point of view
• Two liquid states of matter: A new dynamic line on a phase diagram
• Collective modes and thermodynamics of the liquid state
• "Liquid-gas" transition in the supercritical region: Fundamental changes in the particle dynamics
• Heat capacity of matter beyond the Dulong-Petit value
• High frequency longitudinal and transverse dynamics in water
• Heat capacity of liquids: an approach from the solid phase
• Frenkel Line and Solubility Maximum in Supercritical Fluids
• Dependence of the fragility of a glass former on the softness of interparticle interactions
• Liquid heat capacity in the approach from the solid state: anharmonic theory
• Evidence for structural crossover in the supercritical state
• Direct evidence for strong crossover of collective excitations and positive sound dispersion in the supercritical state

Cited by in corpus (8)

• Emergence and evolution of $k$-gap in spectra of liquid and supercritical states
• Transition in the supercritical state of matter: experimental evidence
• Experimental evidence of the Frenkel line in supercritical neon
• Experimental and modelling evidence for structural crossover in supercritical CO${}_2$
• Universal interrelation between dynamics and thermodynamics of fluids: dynamically-driven "c"-transition
• Pronounced structural crossover in supercritical water
• Supercritical Grüneisen parameter and its universality at the Frenkel line
• Crossover of dynamical instability and chaos in the supercritical state