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Mutual and Thermal Diffusivities in Binary Mixtures of n-Hexane or 1-Hexanol with Krypton, R143a, or Sulfur Hexafluoride by Using Dynamic Light Scattering and Molecular Dynamics Simulations

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Download Hi-Res ImageDownload to MS-PowerPointCite This:J. Chem. Eng. Data 2023, 68, 6, 1343-1357
    Thermophysical and Thermochemical Properties

    Mutual and Thermal Diffusivities in Binary Mixtures of n-Hexane or 1-Hexanol with Krypton, R143a, or Sulfur Hexafluoride by Using Dynamic Light Scattering and Molecular Dynamics Simulations
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    • Maximilian Piszko
      Maximilian Piszko
      Institute of Advanced Optical Technologies − Thermophysical Properties (AOT-TP), Department of Chemical and Biological Engineering (CBI) and Erlangen Graduate School in Advanced Optical Technologies (SAOT), Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU), Paul-Gordan-Straße 8, 91052 Erlangen, Germany
      More by Maximilian Piszko
      Orcidhttps://orcid.org/0000-0002-7929-8035
    • Frances D. Lenahan
      Frances D. Lenahan
      Institute of Advanced Optical Technologies − Thermophysical Properties (AOT-TP), Department of Chemical and Biological Engineering (CBI) and Erlangen Graduate School in Advanced Optical Technologies (SAOT), Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU), Paul-Gordan-Straße 8, 91052 Erlangen, Germany
      More by Frances D. Lenahan
      Orcidhttps://orcid.org/0000-0001-5117-640X
    • Claudio Dennstädt
      Claudio Dennstädt
      Institute of Advanced Optical Technologies − Thermophysical Properties (AOT-TP), Department of Chemical and Biological Engineering (CBI) and Erlangen Graduate School in Advanced Optical Technologies (SAOT), Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU), Paul-Gordan-Straße 8, 91052 Erlangen, Germany
      More by Claudio Dennstädt
    • Tobias Klein*
      Tobias Klein
      Institute of Advanced Optical Technologies − Thermophysical Properties (AOT-TP), Department of Chemical and Biological Engineering (CBI) and Erlangen Graduate School in Advanced Optical Technologies (SAOT), Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU), Paul-Gordan-Straße 8, 91052 Erlangen, Germany
      *Email: [email protected]. Tel: +49-9131-85-25843. Fax: +49-9131-85-25878.
      More by Tobias Klein
      Orcidhttps://orcid.org/0000-0003-2361-7591
    • Andreas P. Fröba
      Andreas P. Fröba
      Institute of Advanced Optical Technologies − Thermophysical Properties (AOT-TP), Department of Chemical and Biological Engineering (CBI) and Erlangen Graduate School in Advanced Optical Technologies (SAOT), Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU), Paul-Gordan-Straße 8, 91052 Erlangen, Germany
      More by Andreas P. Fröba
      Orcidhttps://orcid.org/0000-0002-9616-3888
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    Journal of Chemical & Engineering Data

    Cite this: J. Chem. Eng. Data 2023, 68, 6, 1343–1357
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    https://doi.org/10.1021/acs.jced.3c00143
    Published May 22, 2023
    Copyright © 2023 American Chemical Society
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    Abstract

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    This work reports Fick diffusion coefficients D11 in the saturated liquid phase(s) of binary mixtures of nonpolar n-hexane (n-C6H14) or polar 1-hexanol (1-C6H14O) with dissolved krypton (Kr), 1,1,1-trifluoroethane (R143a), or sulfur hexafluoride (SF6). Investigations were performed at temperatures T of 303, 323, and 348 K and gas mole fractions up to 0.999. The comparison between Kr and R143a, both having nearly the same molar mass, allows identification of the impact of molecular structure and polarity of the dissolved gas on D11. The investigation of SF6 provides information about the influence of a centrosymmetric molecule with a large molar mass on D11. D11 is experimentally determined by dynamic light scattering (DLS) and predicted by equilibrium molecular dynamics (EMD) simulations by the independent calculation of the Maxwell–Stefan diffusivity and the thermodynamic factor Γ11 in macroscopic thermodynamic equilibrium at or close to saturation conditions. Thermal diffusivity data obtained simultaneously with D11 by DLS are reported as well. The behavior of the experimentally determined D11 as a function of composition and that obtained from EMD simulations show generally good agreement. Distinct structural changes of the saturated liquid phase are reflected by the change of Γ11 which extends for the present study between 0.16 and 1.3. While for mixtures of 1-C6H14O + Kr, D11 as a function of composition is nearly constant at a given T, all other mixtures show a distinct composition-dependent behavior. For mixtures of 1-C6H14O + R143a and 1-C6H14O + SF6, a strong slowing down of D11 was observed and related to approaching a liquid–liquid miscibility gap. For all systems, the behavior of D11 as a function of composition is interpreted with reference to the fluid structure accessible by EMD.

    Copyright © 2023 American Chemical Society

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    Supporting Information

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    The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acs.jced.3c00143.

    • Liquid dynamic viscosity ηL and density ρL obtained from EMD simulations as well as comparison between ρL and reference data; a table containing the self-diffusivities Dself,, Đ12, Γ11, and D11,EMD as well as their relative expanded statistical uncertainties (k = 2); and a figure containing the thermodynamic factor Γ11 from simulation results (PDF)

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    This article is cited by 2 publications.

    1. Frances D. Lenahan, Maximilian Piszko, Tobias Klein, Andreas P. Fröba. Prediction of Fick Diffusion Coefficients in Binary Mixtures of Liquids with Dissolved Gases at Infinite Dilution─A Review. Journal of Chemical & Engineering Data 2024, 69 (3) , 692-702. https://doi.org/10.1021/acs.jced.3c00618
    2. Maximilian Piszko, Frances D. Lenahan, Sarah-Lena Steinacker, Tobias Klein, Andreas P. Fröba. Diffusivities in Binary Mixtures of Ammonia Dissolved in n-Hexane, 1-Hexanol, or Cyclohexane Determined by Dynamic Light Scattering and Molecular Dynamics Simulations. Journal of Chemical & Engineering Data 2023, 68 (10) , 2585-2598. https://doi.org/10.1021/acs.jced.3c00437
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    Journal of Chemical & Engineering Data

    Cite this: J. Chem. Eng. Data 2023, 68, 6, 1343–1357
    Click to copy citationCitation copied!
    https://doi.org/10.1021/acs.jced.3c00143
    Published May 22, 2023
    Copyright © 2023 American Chemical Society
    Request reuse permissions

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