Mechanism of monovalent and divalent ion mobility in Nafion membrane: An atomistic simulation study

Paspureddi, Akhilesh; Zhang, Zidan; Ganesan, Venkat; Sharma, Mukul M.; Katz, Lynn E.

doi:10.1063/5.0145205

Mechanism of monovalent and divalent ion mobility in Nafion membrane: An atomistic simulation study

Journal Article · Fri Jun 02 00:00:00 EDT 2023 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/5.0145205· OSTI ID:2421069

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OSTI

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.

View Accepted Manuscript (DOE)

Research Organization:: Univ. of Texas, Austin, TX (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: SC0019272

OSTI ID:: 2421069

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 21 Vol. 158; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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