Ionic activity in concentrated electrolytes: Solvent structure effect revisited
We revisit the role of the local solvent structure on the activity coefficients of electrolytes within a nonlocal dielectric function approach. We treat the concentrated electrolyte as a dielectric medium and suggest an interpolation formula for its nonlocal dielectric response. The water dielectric...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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Elsevier BV
2021
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| Online Access: | https://hdl.handle.net/1721.1/136630 |
| _version_ | 1826194899743014912 |
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| author | Levy, Amir Bazant, Martin Kornyshev, Alexei |
| author_facet | Levy, Amir Bazant, Martin Kornyshev, Alexei |
| author_sort | Levy, Amir |
| collection | MIT |
| description | We revisit the role of the local solvent structure on the activity coefficients of electrolytes within a nonlocal dielectric function approach. We treat the concentrated electrolyte as a dielectric medium and suggest an interpolation formula for its nonlocal dielectric response. The water dielectric response is approximated based on MD simulations and experimental data, that gives strong over-screening and oscillations in the potential, which are absent in the standard “primitive model” predictions. We obtain mathematically tractable closed-form expressions for the activity coefficients, in reasonable agreement with experimental data. |
| first_indexed | 2024-09-23T10:03:36Z |
| format | Article |
| id | mit-1721.1/136630 |
| institution | Massachusetts Institute of Technology |
| language | English |
| last_indexed | 2024-09-23T10:03:36Z |
| publishDate | 2021 |
| publisher | Elsevier BV |
| record_format | dspace |
| spelling | mit-1721.1/1366302021-10-28T04:35:57Z Ionic activity in concentrated electrolytes: Solvent structure effect revisited Levy, Amir Bazant, Martin Kornyshev, Alexei We revisit the role of the local solvent structure on the activity coefficients of electrolytes within a nonlocal dielectric function approach. We treat the concentrated electrolyte as a dielectric medium and suggest an interpolation formula for its nonlocal dielectric response. The water dielectric response is approximated based on MD simulations and experimental data, that gives strong over-screening and oscillations in the potential, which are absent in the standard “primitive model” predictions. We obtain mathematically tractable closed-form expressions for the activity coefficients, in reasonable agreement with experimental data. 2021-10-27T20:36:21Z 2021-10-27T20:36:21Z 2020 2021-06-08T14:31:05Z Article http://purl.org/eprint/type/JournalArticle https://hdl.handle.net/1721.1/136630 en 10.1016/J.CPLETT.2019.136915 Chemical Physics Letters Creative Commons Attribution-NonCommercial-NoDerivs License http://creativecommons.org/licenses/by-nc-nd/4.0/ application/pdf Elsevier BV arXiv |
| spellingShingle | Levy, Amir Bazant, Martin Kornyshev, Alexei Ionic activity in concentrated electrolytes: Solvent structure effect revisited |
| title | Ionic activity in concentrated electrolytes: Solvent structure effect revisited |
| title_full | Ionic activity in concentrated electrolytes: Solvent structure effect revisited |
| title_fullStr | Ionic activity in concentrated electrolytes: Solvent structure effect revisited |
| title_full_unstemmed | Ionic activity in concentrated electrolytes: Solvent structure effect revisited |
| title_short | Ionic activity in concentrated electrolytes: Solvent structure effect revisited |
| title_sort | ionic activity in concentrated electrolytes solvent structure effect revisited |
| url | https://hdl.handle.net/1721.1/136630 |
| work_keys_str_mv | AT levyamir ionicactivityinconcentratedelectrolytessolventstructureeffectrevisited AT bazantmartin ionicactivityinconcentratedelectrolytessolventstructureeffectrevisited AT kornyshevalexei ionicactivityinconcentratedelectrolytessolventstructureeffectrevisited |