Theory of Cation Solvation and Ionic Association in Nonaqueous Solvent Mixtures
Conventional lithium-ion batteries, and many next-generation technologies, rely on organic electrolytes with multiple solvents to achieve the desired physicochemical and interfacial properties. The complex interplay between these properties can often be elucidated via the coordination environment of...
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| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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American Physical Society
2023-03-01
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| Series: | PRX Energy |
| Online Access: | http://doi.org/10.1103/PRXEnergy.2.013007 |
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| author | Zachary A.H. Goodwin Michael McEldrew Boris Kozinsky Martin Z. Bazant |
| author_facet | Zachary A.H. Goodwin Michael McEldrew Boris Kozinsky Martin Z. Bazant |
| author_sort | Zachary A.H. Goodwin |
| collection | DOAJ |
| description | Conventional lithium-ion batteries, and many next-generation technologies, rely on organic electrolytes with multiple solvents to achieve the desired physicochemical and interfacial properties. The complex interplay between these properties can often be elucidated via the coordination environment of the cation. We develop a theory for the coordination shell of cations in nonaqueous solvent mixtures that can be applied with high fidelity, up to extremely high salt concentrations. Our theory can naturally explain simulation and experimental values of cation solvation in “classical” nonaqueous electrolytes. Moreover, we utilize our theory to understand general design principles of emerging classes of nonaqueous electrolyte mixtures, such as high entropy electrolytes. It is hoped that this theory provides a systematic framework to understand simulations and experiments that engineer the solvation structure and ionic associations of concentrated nonaqueous electrolytes. |
| format | Article |
| id | doaj-art-e7e84754c43e478ba889477ddf639a73 |
| institution | OA Journals |
| issn | 2768-5608 |
| language | English |
| publishDate | 2023-03-01 |
| publisher | American Physical Society |
| record_format | Article |
| series | PRX Energy |
| spelling | doaj-art-e7e84754c43e478ba889477ddf639a732025-08-20T01:55:15ZengAmerican Physical SocietyPRX Energy2768-56082023-03-012101300710.1103/PRXEnergy.2.013007Theory of Cation Solvation and Ionic Association in Nonaqueous Solvent MixturesZachary A.H. GoodwinMichael McEldrewBoris KozinskyMartin Z. BazantConventional lithium-ion batteries, and many next-generation technologies, rely on organic electrolytes with multiple solvents to achieve the desired physicochemical and interfacial properties. The complex interplay between these properties can often be elucidated via the coordination environment of the cation. We develop a theory for the coordination shell of cations in nonaqueous solvent mixtures that can be applied with high fidelity, up to extremely high salt concentrations. Our theory can naturally explain simulation and experimental values of cation solvation in “classical” nonaqueous electrolytes. Moreover, we utilize our theory to understand general design principles of emerging classes of nonaqueous electrolyte mixtures, such as high entropy electrolytes. It is hoped that this theory provides a systematic framework to understand simulations and experiments that engineer the solvation structure and ionic associations of concentrated nonaqueous electrolytes.http://doi.org/10.1103/PRXEnergy.2.013007 |
| spellingShingle | Zachary A.H. Goodwin Michael McEldrew Boris Kozinsky Martin Z. Bazant Theory of Cation Solvation and Ionic Association in Nonaqueous Solvent Mixtures PRX Energy |
| title | Theory of Cation Solvation and Ionic Association in Nonaqueous Solvent Mixtures |
| title_full | Theory of Cation Solvation and Ionic Association in Nonaqueous Solvent Mixtures |
| title_fullStr | Theory of Cation Solvation and Ionic Association in Nonaqueous Solvent Mixtures |
| title_full_unstemmed | Theory of Cation Solvation and Ionic Association in Nonaqueous Solvent Mixtures |
| title_short | Theory of Cation Solvation and Ionic Association in Nonaqueous Solvent Mixtures |
| title_sort | theory of cation solvation and ionic association in nonaqueous solvent mixtures |
| url | http://doi.org/10.1103/PRXEnergy.2.013007 |
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