Tsurko, Elena N. and Held, Christoph and Kunz, Werner (2023) Thermodynamic Modeling of Aqueous Guanidinium Chloride/Sodium l-Aspartate (Na-l-Asp) Mixtures. JOURNAL OF SOLUTION CHEMISTRY, 52 (10). pp. 1157-1175. ISSN 0095-9782, 1572-8927
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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 k(ij) = -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.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | DIRECTIONAL ATTRACTIVE FORCES; ELECTROLYTE SOLUTIONS; PERTURBATION-THEORY; MOLECULAR-DYNAMICS; WATER ACTIVITY; SALT-SOLUTIONS; IONIC LIQUIDS; FLUIDS; ACID; EQUATION; Osmotic coefficient; Electrolyte perturbed-chain statistical associating fluid theory; Equation of state; (S)-Aminobutanedioic acid sodium salt; Aminomethanamidine (guanidinium) hydrochloride; Electrolyte; Activity coefficient |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Chair of Chemistry VI - Physical Chemistry (Solution Chemistry) > Prof. Dr. Werner Kunz |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 11 Mar 2024 13:27 |
| Last Modified: | 11 Mar 2024 13:27 |
| URI: | https://pred.uni-regensburg.de/id/eprint/59649 |
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