Inherent Structures and Kauzmann Temperature of Confined Liquids

TL;DR

This paper investigates the thermodynamic properties of confined supercooled liquids using inherent structure analysis, focusing on entropy contributions and estimating the Kauzmann temperature.

Contribution

It introduces a method to compute vibrational entropy in confined liquids and estimates the Kauzmann temperature from configurational entropy behavior.

Findings

Vibrational entropy can be approximated harmonically in confinement.

Configurational entropy analysis yields the Kauzmann temperature.

Thermodynamical integration effectively computes entropy in confined systems.

Abstract

Calculations of the thermodynamical properties of a supercooled liquid confined in a matrix are performed with an inherent structure analysis. The liquid entropy is computed by means of a thermodynamical integration procedure. The contributions to the free energy of the liquid can be decoupled also in confinement in the configurational and the vibrational part. We show that the vibrational entropy can be calculated in the harmonic approximation as in the bulk case. The Kauzmann temperature of the confined system is estimated from the behavior of the configurational entropy.