Molecular Dynamics Modeling of the Conductivity of Lithiated Nafion Containing Nonaqueous Solvents
We use molecular dynamics to predict the ionic conductivities of lithiated Nafion perfluorinated ionomeric membranes swelled in dimethyl sulfoxide (DMSO) and acetonitrile (ACN). The experimental conductivity of lithiated Nafion swollen with DMSO is two orders of magnitude higher than with ACN. Conve...
| Main Authors: | , , , , , , , |
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| Format: | Article |
| Language: | en_US |
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Electrochemical Society
2017
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| Online Access: | http://hdl.handle.net/1721.1/107626 https://orcid.org/0000-0002-2211-2164 https://orcid.org/0000-0002-7361-6637 |
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| author | Burlatsky, Sergei Darling, Robert M. Novikov, Dmitri Atrazhev, Vadim V. Sultanov, Vadim I. Astakhova, Tatiana Y. Su, Liang Brushett, Fikile R |
| author2 | Massachusetts Institute of Technology. Department of Chemical Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Chemical Engineering Burlatsky, Sergei Darling, Robert M. Novikov, Dmitri Atrazhev, Vadim V. Sultanov, Vadim I. Astakhova, Tatiana Y. Su, Liang Brushett, Fikile R |
| author_sort | Burlatsky, Sergei |
| collection | MIT |
| description | We use molecular dynamics to predict the ionic conductivities of lithiated Nafion perfluorinated ionomeric membranes swelled in dimethyl sulfoxide (DMSO) and acetonitrile (ACN). The experimental conductivity of lithiated Nafion swollen with DMSO is two orders of magnitude higher than with ACN. Conversely, the mobility of Li[superscript +] ions in a solution of LiPF[subscript 6] in ACN is approximately six times higher than in DMSO. In this work, we demonstrate that the ionic conductivity of Nafion is substantially governed by the concentration of free Li[superscript +] ions, i.e. by the degree of dissociation of the Li[superscript +] and SO[subscript 3][superscript −] pairs, and that the inherent mobility of Li[superscript +] in different solvents is of secondary importance. |
| first_indexed | 2024-09-23T11:43:04Z |
| format | Article |
| id | mit-1721.1/107626 |
| institution | Massachusetts Institute of Technology |
| language | en_US |
| last_indexed | 2024-09-23T11:43:04Z |
| publishDate | 2017 |
| publisher | Electrochemical Society |
| record_format | dspace |
| spelling | mit-1721.1/1076262022-10-01T05:31:32Z Molecular Dynamics Modeling of the Conductivity of Lithiated Nafion Containing Nonaqueous Solvents Burlatsky, Sergei Darling, Robert M. Novikov, Dmitri Atrazhev, Vadim V. Sultanov, Vadim I. Astakhova, Tatiana Y. Su, Liang Brushett, Fikile R Massachusetts Institute of Technology. Department of Chemical Engineering Su, Liang Brushett, Fikile R We use molecular dynamics to predict the ionic conductivities of lithiated Nafion perfluorinated ionomeric membranes swelled in dimethyl sulfoxide (DMSO) and acetonitrile (ACN). The experimental conductivity of lithiated Nafion swollen with DMSO is two orders of magnitude higher than with ACN. Conversely, the mobility of Li[superscript +] ions in a solution of LiPF[subscript 6] in ACN is approximately six times higher than in DMSO. In this work, we demonstrate that the ionic conductivity of Nafion is substantially governed by the concentration of free Li[superscript +] ions, i.e. by the degree of dissociation of the Li[superscript +] and SO[subscript 3][superscript −] pairs, and that the inherent mobility of Li[superscript +] in different solvents is of secondary importance. 2017-03-21T20:33:24Z 2017-03-21T20:33:24Z 2016-08 2015-10 Article http://purl.org/eprint/type/JournalArticle 0013-4651 1945-7111 http://hdl.handle.net/1721.1/107626 Burlatsky, Sergei et al. “Molecular Dynamics Modeling of the Conductivity of Lithiated Nafion Containing Nonaqueous Solvents.” Journal of The Electrochemical Society 163.10 (2016): A2232–A2239. https://orcid.org/0000-0002-2211-2164 https://orcid.org/0000-0002-7361-6637 en_US http://dx.doi.org/10.1149/2.0461610jes Journal of The Electrochemical Society Creative Commons Attribution-NonCommercial-NoDerivs License http://creativecommons.org/licenses/by-nc-nd/4.0/ application/pdf Electrochemical Society Electrochemical Society |
| spellingShingle | Burlatsky, Sergei Darling, Robert M. Novikov, Dmitri Atrazhev, Vadim V. Sultanov, Vadim I. Astakhova, Tatiana Y. Su, Liang Brushett, Fikile R Molecular Dynamics Modeling of the Conductivity of Lithiated Nafion Containing Nonaqueous Solvents |
| title | Molecular Dynamics Modeling of the Conductivity of Lithiated Nafion Containing Nonaqueous Solvents |
| title_full | Molecular Dynamics Modeling of the Conductivity of Lithiated Nafion Containing Nonaqueous Solvents |
| title_fullStr | Molecular Dynamics Modeling of the Conductivity of Lithiated Nafion Containing Nonaqueous Solvents |
| title_full_unstemmed | Molecular Dynamics Modeling of the Conductivity of Lithiated Nafion Containing Nonaqueous Solvents |
| title_short | Molecular Dynamics Modeling of the Conductivity of Lithiated Nafion Containing Nonaqueous Solvents |
| title_sort | molecular dynamics modeling of the conductivity of lithiated nafion containing nonaqueous solvents |
| url | http://hdl.handle.net/1721.1/107626 https://orcid.org/0000-0002-2211-2164 https://orcid.org/0000-0002-7361-6637 |
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