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

I. Bakó, I. Pethes, Sz Pothoczki, L. Pusztai

Research output: Contribution to journalArticle

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 them, such as eigenvalues and eigenvectors, as well as 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.

Original languageEnglish
Pages (from-to)670-675
Number of pages6
JournalJournal of Molecular Liquids
Volume273
DOIs
Publication statusPublished - Jan 2019

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Spectroscopy
  • Physical and Theoretical Chemistry
  • Materials Chemistry

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