Composition and temperature dependence of the dielectric constant of 1-propanol/water mixtures: Experiment and molecular dynamics simulations

José G. Méndez-Bermúdez, Hector Dominguez, L. Pusztai, Sándor Guba, Barnabás Horváth, I. Szalai

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

The dielectric constant of pure 1-propanol, as well as of its mixtures with water, has been determined experimentally, as a function of temperature and composition. In parallel, molecular dynamics simulations, using united atom (UA) and all atom (AA) model potentials for the alcohol, have been performed, in order to calculate the same quantity for the same mixtures and at identical temperatures. Two water models were used, SPC/E and TIP4P/ϵ. The calculations were able to capture the trends of changes for the dielectric constant with temperature and composition. It has been shown that as water concentration grows, the actual values of calculated static dielectric constant get somewhat farther from the measured data when the SPCE water model is applied. Targeted modifications of the UA interatomic potentials of the alcohol, in combination with the TIP4P/ϵ water model, provide quantitative reproduction of the measured dielectric constant values over the entire composition and temperature ranges.

Original languageEnglish
Pages (from-to)354-358
Number of pages5
JournalJournal of Molecular Liquids
Volume219
DOIs
Publication statusPublished - Jul 1 2016

Fingerprint

1-Propanol
Propanol
Molecular dynamics
Permittivity
permittivity
molecular dynamics
temperature dependence
Water
Computer simulation
Chemical analysis
water
simulation
Experiments
Atoms
alcohols
Alcohols
Temperature
atoms
temperature
trends

ASJC Scopus subject areas

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

Cite this

Composition and temperature dependence of the dielectric constant of 1-propanol/water mixtures : Experiment and molecular dynamics simulations. / Méndez-Bermúdez, José G.; Dominguez, Hector; Pusztai, L.; Guba, Sándor; Horváth, Barnabás; Szalai, I.

In: Journal of Molecular Liquids, Vol. 219, 01.07.2016, p. 354-358.

Research output: Contribution to journalArticle

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AU - Horváth, Barnabás

AU - Szalai, I.

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