Impact of Ion–Ion Correlated Motion on Salt Transport in Solvated Ion Exchange Membranes
The influence of dynamical ion–ion correlations and ion pairing on salt transport in ion exchange membranes remain poorly understood. In this study, we use the framework of Onsager transport coefficients within atomistic molecular dynamics simulations to study the impact of ion–ion correlated motion...
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| Veröffentlicht in: | ACS macro letters 2022-11, Vol.11 (11), p.1258-1264 |
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| creator | Marioni, Nico Zhang, Zidan Zofchak, Everett S. Sachar, Harnoor S. Kadulkar, Sanket Freeman, Benny D. Ganesan, Venkat |
| description | The influence of dynamical ion–ion correlations and ion pairing on salt transport in ion exchange membranes remain poorly understood. In this study, we use the framework of Onsager transport coefficients within atomistic molecular dynamics simulations to study the impact of ion–ion correlated motion on salt transport in hydrated polystyrene sulfonate membranes and compare with the results from aqueous salt solutions. At sufficiently high salt concentrations, cation–anion dynamical correlations exert a significant influence on both salt diffusivities and conductivities. Anion–anion distinct correlations, arising from the imbalance between the concentration of free (mobile) cations and anions, and the retarding effect of the fixed charge groups on cations, proves to be an additional important feature for polymer membranes. Our results demonstrate that dynamical correlations should become an important consideration in experimental measurements of salt diffusivities and conductivities for non-dilute salt solutions in polymer membranes. |
| doi_str_mv | 10.1021/acsmacrolett.2c00361 |
| format | Article |
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In this study, we use the framework of Onsager transport coefficients within atomistic molecular dynamics simulations to study the impact of ion–ion correlated motion on salt transport in hydrated polystyrene sulfonate membranes and compare with the results from aqueous salt solutions. At sufficiently high salt concentrations, cation–anion dynamical correlations exert a significant influence on both salt diffusivities and conductivities. Anion–anion distinct correlations, arising from the imbalance between the concentration of free (mobile) cations and anions, and the retarding effect of the fixed charge groups on cations, proves to be an additional important feature for polymer membranes. Our results demonstrate that dynamical correlations should become an important consideration in experimental measurements of salt diffusivities and conductivities for non-dilute salt solutions in polymer membranes.</description><identifier>ISSN: 2161-1653</identifier><identifier>EISSN: 2161-1653</identifier><identifier>DOI: 10.1021/acsmacrolett.2c00361</identifier><language>eng</language><publisher>United States: American Chemical Society</publisher><subject>Cluster ions ; Ions ; MATERIALS SCIENCE ; Membranes ; Salts ; Solution chemistry</subject><ispartof>ACS macro letters, 2022-11, Vol.11 (11), p.1258-1264</ispartof><rights>2022 American Chemical Society</rights><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-a398t-2d673ffddc8d162b48c2bf4bc4c27c9e51b5a38f2c5a143bc14ec3405b61323e3</citedby><cites>FETCH-LOGICAL-a398t-2d673ffddc8d162b48c2bf4bc4c27c9e51b5a38f2c5a143bc14ec3405b61323e3</cites><orcidid>0000-0002-6909-8742 ; 0000-0002-2834-7677 ; 0000-0003-2779-7788 ; 0000-0003-3899-5843 ; 0000000269098742 ; 0000000338995843 ; 0009000123073064 ; 0000000228347677 ; 0000000203894287 ; 0000000209742591 ; 0000000327797788</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://pubs.acs.org/doi/pdf/10.1021/acsmacrolett.2c00361$$EPDF$$P50$$Gacs$$H</linktopdf><linktohtml>$$Uhttps://pubs.acs.org/doi/10.1021/acsmacrolett.2c00361$$EHTML$$P50$$Gacs$$H</linktohtml><link.rule.ids>230,314,780,784,885,2763,27075,27923,27924,56737,56787</link.rule.ids><backlink>$$Uhttps://www.osti.gov/servlets/purl/2377200$$D View this record in Osti.gov$$Hfree_for_read</backlink></links><search><creatorcontrib>Marioni, Nico</creatorcontrib><creatorcontrib>Zhang, Zidan</creatorcontrib><creatorcontrib>Zofchak, Everett S.</creatorcontrib><creatorcontrib>Sachar, Harnoor S.</creatorcontrib><creatorcontrib>Kadulkar, Sanket</creatorcontrib><creatorcontrib>Freeman, Benny D.</creatorcontrib><creatorcontrib>Ganesan, Venkat</creatorcontrib><creatorcontrib>University of Texas at Austin, TX (United States)</creatorcontrib><title>Impact of Ion–Ion Correlated Motion on Salt Transport in Solvated Ion Exchange Membranes</title><title>ACS macro letters</title><addtitle>ACS Macro Lett</addtitle><description>The influence of dynamical ion–ion correlations and ion pairing on salt transport in ion exchange membranes remain poorly understood. In this study, we use the framework of Onsager transport coefficients within atomistic molecular dynamics simulations to study the impact of ion–ion correlated motion on salt transport in hydrated polystyrene sulfonate membranes and compare with the results from aqueous salt solutions. At sufficiently high salt concentrations, cation–anion dynamical correlations exert a significant influence on both salt diffusivities and conductivities. Anion–anion distinct correlations, arising from the imbalance between the concentration of free (mobile) cations and anions, and the retarding effect of the fixed charge groups on cations, proves to be an additional important feature for polymer membranes. 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| subjects | Cluster ions Ions MATERIALS SCIENCE Membranes Salts Solution chemistry |
| title | Impact of Ion–Ion Correlated Motion on Salt Transport in Solvated Ion Exchange Membranes |
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