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Thermodynamic Modeling of Aqueous Guanidinium Chloride/Sodium l-Aspartate (Na-l-Asp) Mixtures

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Abstract

In the present work, osmotic coefficients of aqueous mixtures of guanidinium chloride (GndmCl) and sodium l-aspartate (Na-l-Asp = (S)-aminobutanedioic acid sodium salt), previously determined at T = 298.15 K and 310.15 K, were described by ePC-SAFT (equation of state) and molecular interactions in ternary systems were deduced from activity coefficients. The electrolyte Perturbed-Chain Statistical Associating Fluid Theory ePC-SAFT, based on Wertheim’s TPT1 perturbation theory is proved to be an excellent tool to model ternary amino acid salt + salt + water systems. ePC-SAFT modeling required the following steps. First, all the pure-component parameters were inherited from literature. Second, the binary interaction parameters to water were used as determined from the literature as well. Finally, a binary interaction parameter was required between the salt ion and the amino acid salt. We found that a satisfying modeling was obtained by setting the binary parameters between anion and cation to zero and using a binary interaction parameter kij = −0.1 for Gndm+ and the amino acid salt. Without fitting any additional parameters, osmotic coefficients, activity coefficients of water and of the solutes have been calculated, in good agreement with the experimental data.

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Acknowledgements

One of the authors (E.N.T.) would like to acknowledge gratefully funding provided by the scientific-research theme of fundamental studies of Ministry of Education and Science of Ukraine and the Volkswagen Stiftung for a research scholarship. The authors would like to acknowledge gratefully Prof. Gabriele Sadowski for the concept elaboration, Prof. Myroslav F. Holovko for the fruitful discussions. The authors are also grateful to Prof. Vasiliy I. Larin for valuable help and attention to this work.

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Authors and Affiliations

  1. Research Institute for Chemistry, Karazin National University, Kharkiv, Ukraine

    Elena N. Tsurko

  2. Laboratory of Thermodynamics, Department of Biochemical and Chemical Engineering, Technische Universität, Dortmund, Germany

    Christoph Held

  3. Institute of Physical and Theoretical Chemistry, University of Regensburg, Regensburg, Germany

    Elena N. Tsurko & Werner Kunz

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  1. Elena N. Tsurko
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ENT calculations, methodology, the main manuscript text, review, editing. CH wrote the data treatment programs, calculations, methodology, validation, writing, review, editing. WK conceptualization, supervision, writing, review, editing.

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Correspondence to Elena N. Tsurko.

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Tsurko, E.N., Held, C. & Kunz, W. Thermodynamic Modeling of Aqueous Guanidinium Chloride/Sodium l-Aspartate (Na-l-Asp) Mixtures. J Solution Chem 52, 1157–1175 (2023). https://doi.org/10.1007/s10953-023-01306-y

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