Mechanism of monovalent and divalent ion mobility in Nafion membrane: An atomistic simulation study
Polymer cation exchange membranes (CEMs) are widely used in water treatment processes. The fundamental factors that control the separation and selectivity of cations with different valences in CEMs are not fully understood. In this study, we use atomistic molecular dynamics simulations to investigat...
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| Veröffentlicht in: | The Journal of chemical physics 2023-06, Vol.158 (21) |
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| creator | Paspureddi, Akhilesh Zhang, Zidan Ganesan, Venkat Sharma, Mukul M. Katz, Lynn E. |
| description | Polymer cation exchange membranes (CEMs) are widely used in water treatment processes. The fundamental factors that control the separation and selectivity of cations with different valences in CEMs are not fully understood. In this study, we use atomistic molecular dynamics simulations to investigate the underlying molecular mechanisms that control the mobility of cations with different valences in Nafion membranes. Our results indicate structural differences in binding of monovalent and divalent cations, which gives rise to differences in ion diffusion in Nafion. Monovalent cations are shown to be “territorially” bound, i.e., bound while partially hydrated, to the fixed charge groups whereas divalent cations are shown to be “site” bound, i.e., bound while fully dehydrated, to the charge groups on the polymer. This difference in binding structure gives rise to differences in transport characteristics of cations in Nafion. |
| doi_str_mv | 10.1063/5.0145205 |
| format | Article |
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The fundamental factors that control the separation and selectivity of cations with different valences in CEMs are not fully understood. In this study, we use atomistic molecular dynamics simulations to investigate the underlying molecular mechanisms that control the mobility of cations with different valences in Nafion membranes. Our results indicate structural differences in binding of monovalent and divalent cations, which gives rise to differences in ion diffusion in Nafion. Monovalent cations are shown to be “territorially” bound, i.e., bound while partially hydrated, to the fixed charge groups whereas divalent cations are shown to be “site” bound, i.e., bound while fully dehydrated, to the charge groups on the polymer. 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| source | AIP Journals Complete; Alma/SFX Local Collection |
| subjects | Binding Cation exchanging Cationic polymerization Chemistry Dehydration Divalent cations Ion diffusion Ionic mobility Membranes Molecular dynamics Physics Polymers Transport properties Water treatment |
| title | Mechanism of monovalent and divalent ion mobility in Nafion membrane: An atomistic simulation study |
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