Structural, rheological and dynamic aspects of hydrogen-bonding molecular liquids: Aqueous solutions of hydrotropic tert-butyl alcohol

Jure Cerar, Andrej Jamnik, Ildikó Pethes, László Temleitner, László Pusztai, Matija Tomšič

Research output: Contribution to journalArticle

Abstract

Hypothesis: The structural details, viscosity trends and dynamic phenomena in t-butanol/water solutions are closely related on the molecular scales across the entire composition range. Utilizing the experimental small- and wide-angle x-ray scattering (SWAXS) method, molecular dynamics (MD) simulations and the ‘complemented-system approach’ method developed in our group it is possible to comprehensively describe the structure-viscosity-dynamics relationship in such structurally versatile hydrogen-bonded molecular liquids, as well as in similar, self-assembling systems with pronounced molecular and supramolecular structures at the intra-, inter-, and supra-molecular scales. Experiments: The SWAXS and x–ray diffraction experiments and MD simulations were performed for aqueous t-butanol solutions at 25 °C. Literature viscosity and self-diffusion data were also used. Findings: The interpretive power of the proposed scheme was demonstrated by the extensive and diverse results obtained for aqueous t–butanol solutions across the whole concentration range. Four composition ranges with qualitatively different structures and viscosity trends were revealed. The experimental and calculated zero-shear viscosities and molecular self-diffusion coefficients were successfully related to the corresponding structural details. The hydrogen bonds that were, along with hydrophobic effects, recognized as the most important driving force for the formation of t–butanol aggregates, show intriguing lifetime trends and thermodynamic properties of their formation.

Original languageEnglish
Pages (from-to)730-742
Number of pages13
JournalJournal of colloid and interface science
Volume560
DOIs
Publication statusPublished - Feb 15 2020

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tert-Butyl Alcohol
Hydrogen bonds
Alcohols
Viscosity
Liquids
Butenes
Molecular dynamics
Scattering
X rays
Shear viscosity
Computer simulation
Chemical analysis
Hydrogen
Thermodynamic properties
Diffraction
Experiments
Water

Keywords

  • Alcohol
  • Aqueous binary system
  • Complemented-system method
  • Hydrotrope
  • Molecular dynamics simulation
  • Self-assembly
  • Self-diffusion coefficients
  • SWAXS
  • T-butanol
  • Viscosity

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Biomaterials
  • Surfaces, Coatings and Films
  • Colloid and Surface Chemistry

Cite this

Structural, rheological and dynamic aspects of hydrogen-bonding molecular liquids : Aqueous solutions of hydrotropic tert-butyl alcohol. / Cerar, Jure; Jamnik, Andrej; Pethes, Ildikó; Temleitner, László; Pusztai, László; Tomšič, Matija.

In: Journal of colloid and interface science, Vol. 560, 15.02.2020, p. 730-742.

Research output: Contribution to journalArticle

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