Cluster formation and percolation in ethanol-water mixtures

Orsolya Gereben, L. Pusztai

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

Results of systematic molecular dynamics studies of ethanol-water mixtures, over the entire concentration range, were reported previously that agree with experimental X-ray diffraction data. These simulated systems are analyzed in this work to examine cluster formation and percolation, using four different hydrogen bond definitions. Percolation analyses revealed that each mixture (even the one containing 80 mol% ethanol) is above the 3D percolation threshold, with fractal dimensions, df, between 2.6 and 2.9, depending on concentration. Monotype water cluster formation was also studied in the mixtures: 3D water percolation can be found in systems with less than 40 mol% ethanol, with fractal dimensions between 2.53 and 2.84. These observations can be put in parallel with experimental data on some thermodynamic quantities, such as the excess partial molar enthalpy and entropy.

Original languageEnglish
Pages (from-to)1-8
Number of pages8
JournalChemical Physics
Volume496
DOIs
Publication statusPublished - Oct 17 2017

Fingerprint

ethyl alcohol
Ethanol
Fractal dimension
Water
water
fractals
Molecular dynamics
Enthalpy
Hydrogen bonds
Entropy
Thermodynamics
X ray diffraction
enthalpy
entropy
hydrogen bonds
molecular dynamics
thermodynamics
thresholds
diffraction
x rays

Keywords

  • Alcohol-water mixtures
  • Cluster formation
  • Hydrogen bonding
  • Molecular dynamics
  • Percolation

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Cluster formation and percolation in ethanol-water mixtures. / Gereben, Orsolya; Pusztai, L.

In: Chemical Physics, Vol. 496, 17.10.2017, p. 1-8.

Research output: Contribution to journalArticle

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