Temperature dependent network stability in simple alcohols and pure water: the evolution of Laplace spectra

TL;DR

This study analyzes how temperature affects the stability of hydrogen-bonded networks in water, methanol, and ethanol by examining Laplace spectra, revealing spectral gap as a stability indicator and introducing a new network detection method.

Contribution

It introduces a novel spectral analysis approach to assess network stability and a new method for detecting percolated networks in alcohol-water systems.

Findings

Spectral gap correlates with network stability.

Temperature influences Laplace spectra characteristics.

New method effectively detects percolated networks.

Abstract

A number of computer-generated models of water, methanol and ethanol are considered at room temperature and ambient pressure, and also as a function of temperature (for water and ethanol), and the potential model (for water only). The Laplace matrices are determined, and various characteristics of this, such as eigenvalues and eigenvectors, and the corresponding Laplace spectra are calculated. It is revealed how the width of the spectral gap in the Laplace matrix of H-bonded networks may be applied for characterising the stability of the network. A novel method for detecting the presence percolated network in these systems is also introduced.