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Structural, Rheological and Dynamic Aspects of Hydrogen-Bonding Molecular Liquids: Aqueous Solutions of Hydrotropic tert-Butyl Alcohol

Cerar, Jure and Jamnik, Andrej and Pethes, Ildikó and Temleitner, László and Pusztai, László and Tomšič, Matija (2020) Structural, Rheological and Dynamic Aspects of Hydrogen-Bonding Molecular Liquids: Aqueous Solutions of Hydrotropic tert-Butyl Alcohol. Journal of Colloid and Interface Science, 560. pp. 730-742. ISSN 0021-9797 (print); 1095-7103 (online)

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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 2 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.

Item Type: Article
Subjects: Q Science / természettudomány > QD Chemistry / kémia > QD02 Physical chemistry / fizikai kémia
Depositing User: László Temleitner
Date Deposited: 23 Sep 2020 07:32
Last Modified: 23 Sep 2020 07:34
URI: http://real.mtak.hu/id/eprint/113951

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