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

## TL;DR

This paper presents a new approach linking liquid thermodynamics to collective modes, validated through extensive simulations across diverse liquids and temperature ranges, revealing deep connections between structure, dynamics, and thermodynamics.

## Contribution

It introduces a model based on collective modes that accurately predicts thermodynamic properties of liquids over a wide temperature range, including supercritical fluids.

## Key findings

- Thermodynamic properties correlate with the Frenkel frequency.
- Model accurately predicts energy and specific heat across diverse liquids.
- Structural and dynamic crossovers are linked to thermodynamic behavior.

## 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.