Inherent Structure Entropy of Supercooled Liquids

TL;DR

This paper quantitatively analyzes the thermodynamics of supercooled liquids by evaluating inherent structure entropy, revealing the decoupling of inherent structures from vibrational contributions and estimating the Kauzmann temperature.

Contribution

It introduces a method to quantify the inherent structure entropy in supercooled liquids and provides new insights into their thermodynamic behavior and slow dynamics.

Findings

Inherent structures dominate free energy in supercooled states.

Decoupling of inherent structures from vibrational contributions.

Estimated Kauzmann temperature for the system.

Abstract

We present a quantitative description of the thermodynamics in a supercooled binary Lennard Jones liquid via the evaluation of the degeneracy of the inherent structures, i.e. of the number of potential energy basins in configuration space. We find that for supercooled states, the contribution of the inherent structures to the free energy of the liquid almost completely decouples from the vibrational contribution. An important byproduct of the presented analysis is the determination of the Kauzmann temperature for the studied system. The resulting quantitative picture of the thermodynamics of the inherent structures offers new suggestions for the description of equilibrium and out-of-equilibrium slow-dynamics in liquids below the Mode-Coupling temperature.