Richardi, J. and Fries, P. H. and Krienke, H. (1998) The solvation of ions in acetonitrile and acetone: A molecular Ornstein-Zernike study. JOURNAL OF CHEMICAL PHYSICS, 108 (10). pp. 4079-4089. ISSN 0021-9606, 1089-7690
Full text not available from this repository.Abstract
The solvation of alkali and halide ions in acetonitrile and acetone has been investigated via the molecular Ornstein-Zernike theory using the hypernetted chain approximation. Theoretical Gibbs solvation energies and solvation numbers are compared with experiments and numerical simulations. The calculated single-ion solvation energies are used to check the hypotheses serving to split-up the measured solvation energies of salts into their single-ion components. The solvation structure around the ions is discussed in detail and shown to be strongly influenced by the solvent-solvent spatial correlations. The calculated interionic potentials of mean force are presented and used to compute ion-ion association constants which are compared with experiment, The influence of the Lennard-Jones parameters of the ions upon the calculated properties is emphasized. (C) 1998 American Institute of Physics.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | HYPERNETTED-CHAIN APPROXIMATION; NA+-NA+; ELECTROLYTE-SOLUTIONS; LIQUID ACETONITRILE; INFINITE DILUTION; ALKALI CATIONS; HALIDE ANIONS; WATER; MODEL; SIMULATIONS |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 28 Feb 2023 07:27 |
| Last Modified: | 28 Feb 2023 07:27 |
| URI: | https://pred.uni-regensburg.de/id/eprint/50020 |
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