2022
DOI: 10.1021/acs.jpcb.2c04115
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Water Uptake in an Anion Exchange Membrane Based on Polyamine: A First-Principles Study

Abstract: An atomistic level study of a single monomer of polyamine interacting with water molecules and hydroxide anions (OH – ) was carried out to investigate the role of the polyamine structure in the hydrated morphology of anion exchange membranes (AEMs) for alkaline fuel cells and its influence on ionic conductivity and chemical stability. DFT calculations were performed to find the ground state of the system, studying the interactions of the solvent species with three different regions of th… Show more

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Cited by 8 publications
(13 citation statements)
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“…WU values varied from 7.5 to 13.4% and from 22.5 to 29.3% at 20 and 80 °C, respectively (Figure a). The values of λ span from 3.4 to 12.04 within the temperature range of 20 to 80 °C, as reported in Table , confirming the presence of a higher hydrophilic functional group in the membranes . All membranes maintained an SR below 5%, which is considered good dimensional stability.…”
Section: Resultssupporting
confidence: 58%
“…WU values varied from 7.5 to 13.4% and from 22.5 to 29.3% at 20 and 80 °C, respectively (Figure a). The values of λ span from 3.4 to 12.04 within the temperature range of 20 to 80 °C, as reported in Table , confirming the presence of a higher hydrophilic functional group in the membranes . All membranes maintained an SR below 5%, which is considered good dimensional stability.…”
Section: Resultssupporting
confidence: 58%
“…[ 44 ] The absorbed water occupies these spaces to form connected channels, thus increasing the density of ion transfer paths. [ 45,46 ] Upon increasing equilibrium water content, the water clusters and ion transport channels necessary for ion transport form, and the mobility of hydroxide ions increases ( Figure a). The equilibrium water content corresponding to ionic conductivity was calculated using the empirically derived Equations (1–3) (equilibrium water content versus water activity) in Section 2.2.…”
Section: Resultsmentioning
confidence: 99%
“…[44] The absorbed water occupies these spaces to form connected channels, thus increasing the density of ion transfer paths. [45,46] Upon increasing equilibrium water content, the water clusters and ion transport channels necessary for ion transport form, and the mobility of hydroxide ions increases (Figure 3a).…”
Section: Ionic Conductivitymentioning
confidence: 99%
“…At low water content or low hydration level and in alkaline conditions, OH − ions can react with side cation charge groups, which lessen the IEC of AEMs since only free ions play a part in the conductivity. Furthermore, the degradation of the cation charge groups will reduce the performance and lifetime of the AEMs (Tomasino et al, 2022). In addition to the lack of hydration, excessive water content is also avoided in AEMs.…”
Section: Swelling Propertiesmentioning
confidence: 99%