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Diffusivities in Binary Mixtures of Ammonia Dissolved in n-Hexane, 1-Hexanol, or Cyclohexane Determined by Dynamic Light Scattering and Molecular Dynamics Simulations

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    Thermophysical and Thermochemical Properties

    Diffusivities in Binary Mixtures of Ammonia Dissolved in n-Hexane, 1-Hexanol, or Cyclohexane Determined by 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
    • Sarah-Lena Steinacker
      Sarah-Lena Steinacker
      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 Sarah-Lena Steinacker
    • 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
      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
      *Email: [email protected]. Phone: +49-9131-85-29789. Fax: +49-9131-85-25878.
      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, 10, 2585–2598
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    https://doi.org/10.1021/acs.jced.3c00437
    Published September 6, 2023
    Copyright © 2023 The Authors. Published by American Chemical Society
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    Abstract

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    Binary mixtures of ammonia (NH3) dissolved in cyclohexane, n-hexane, or 1-hexanol are investigated by dynamic light scattering, polarization-difference Raman spectroscopy (PDRS), and equilibrium molecular dynamics (EMD) simulations. Investigations are performed in macroscopic thermodynamic equilibrium at or close to saturation conditions up to pressures p of 3 MPa and at temperatures T between 303 and 423 K. Besides studying the influence of a polar gas dissolved in a liquid on the Fick or mutual diffusion coefficient D11, the applicability of EMD simulations to systems consisting of polar/polar or nonpolar/polar solvent/solute combinations is also evaluated. At small compositions of NH3, D11 in mixtures with cyclohexane or 1-hexanol shows the expected Arrhenius-like increase with increasing T. For mixtures of n-hexane and NH3, a departure from the expected increase with T is observed at low T, which is related to a strong clustering of the NH3 molecules, leading to a slowing down of D11. This behavior can be related to the weak interactions between polar NH3 and nonpolar n-hexane. In comparison, much stronger interactions are observable between polar NH3 and polar 1-hexanol. The composition-dependent trend of D11 in mixtures of n-hexane or 1-hexanol with NH3 is also investigated. Here, D11 increases with increasing amount of dissolved NH3 in mixtures of 1-hexanol + NH3 for all investigated T. For n-hexane + NH3, at the lowest T, D11 is first constant and increases afterwards with increasing amount of dissolved NH3. At larger T, D11 is first constant and slightly decreases afterwards. Due to a lack of solubility data, the composition of the investigated mixtures could not be determined by PDRS. Yet, the composition-dependent intensity ratios between contributions related to NH3 and the respective solvent obtained from PDRS are reported. This allows the determination of composition, once reliable solubility data are available.

    Copyright © 2023 The Authors. Published by 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.3c00437.

    • Number of molecules of each component and results for diffusivities by EMD simulations, analysis of changes in the fluid structure by using PDRS, thermal diffusivity obtained by DLS, estimation of the solubility of ammonia in 1-hexanol at T = 303 K, and force field parameters (PDF)

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    This article is cited by 2 publications.

    1. Mengdi Yuan, Gerald Englmair, Weiqiang Kong, Jianhua Fan, Chao Xu. XRD investigation of phase separation stability of supercooled sodium acetate trihydrate composites for thermal energy storage. Journal of Energy Storage 2025, 108 , 114963. https://doi.org/10.1016/j.est.2024.114963
    2. Patrick S. Schmidt, Michael H. Rausch, Wenchang Wu, Andreas P. Fröba. Evaluation of the shadowgraph method for the determination of mutual and thermal diffusivities. The Journal of Chemical Physics 2024, 161 (4) https://doi.org/10.1063/5.0218362
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    Journal of Chemical & Engineering Data

    Cite this: J. Chem. Eng. Data 2023, 68, 10, 2585–2598
    Click to copy citationCitation copied!
    https://doi.org/10.1021/acs.jced.3c00437
    Published September 6, 2023
    Copyright © 2023 The Authors. Published by American Chemical Society
    Request reuse permissions

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