Water-formamide mixtures: Topology of the hydrogen-bonded network

Imre Bakó, Julianna Oláh, Anikó Lábas, Szabolcs Bálint, László Pusztai, Marie Claire Bellissent Funel

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Abstract

A neutron diffraction measurements and molecular dynamics simulations have been performed to study the hydrogen bonded structure of water-formamide mixtures. We showed that the calculated and measured total neutron diffraction radial distribution function agreed very well. After evaluation of this function, the hydrogen-bonded structure of mixtures with various compositions has been studied, and the clustering properties and the topology of the hydrogen-bonded network were investigated. The results show that these mixtures exhibit an extended range structure in solution. In water-formamide mixtures the average number of hydrogen bonded neighbors (water, formamide) and the distribution of the number of H-bonded neighbors do not change significantly as a function of the formamide mole fraction. Molecules are shown to form percolated networks at each concentration. The composition of cyclic entities in these systems is very close to being ideal; that is, these systems are microscopically homogeneous.

Original languageEnglish
Pages (from-to)25-31
Number of pages7
JournalJournal of Molecular Liquids
Volume228
DOIs
Publication statusPublished - Feb 1 2017

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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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