MD simulations of proton transport along a model Nafion surface decorated with sulfonate groups

Dokmaisrijan, Supaporn; Spohr, Eckhard

doi:10.1016/j.molliq.2006.08.015

Cited by 48 publications

(33 citation statements)

References 25 publications

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“…Scheme 1 presents the interaction between -SO 3 H (Nafion ® ) and -NH 2 (POP-diamines) in the cluster of Nafion ® blend membranes. The average SO 3 − -SO 3 − group spacing of Nafion ® is in the range 6.5-9.1 Å [24], and D230, D400, and D2000 materials have chain lengths of 8, 15, and 77 Å, respectively [25]. Therefore, a weak acid-base interaction may occur in the D2000/Nafion ® blend membranes.…”

Section: Methodsmentioning

confidence: 99%

Effects and properties of various molecular weights of poly(propylene oxide) oligomers/Nafion® acid–base blend membranes for direct methanol fuel cells

Chen‐Chi

Hsiao

Lin

et al. 2008

Journal of Power Sources

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Section: Methodsmentioning

confidence: 99%

Effects and properties of various molecular weights of poly(propylene oxide) oligomers/Nafion® acid–base blend membranes for direct methanol fuel cells

Chen‐Chi

Hsiao

Lin

et al. 2008

Journal of Power Sources

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“…Indeed, a large amount of MD studies on materials for use in polymer membrane fuel cells have been published recently. [18][19][20][21][22][23][24][25][26][27][28][29][30][31][32][33][34] Such MD simulation techniques have been used successfully to investigate hydrated Nafion membranes, especially focusing on nanophase-segregation and transport properties, and thus the simulated structures and properties have been widely taken into account to understand the underpinning physics of PEM fuel cells in collaboration with experimental observations. It should be noticed, however, that just a few atomistic simulations have focused on S-PEEK.…”

Section: Introductionmentioning

confidence: 99%

Effect of temperature on structure and water transport of hydrated sulfonated poly(ether ether ketone): A molecular dynamics simulation approach

Brunello

Mateker

Lee

et al. 2011

Journal of Renewable and Sustainable Energy

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The effects of temperature on hydrated sulfonated poly(ether ether ketone) are studied using molecular dynamics. Three different temperature conditions (298 K.15 K, 323.15 K, and 353.15 K) with two different water contents (10 wt. % and 20 wt. %) are simulated. Analyzing the pair correlation functions, it is found that there is limited temperature effect on the distribution and solvation of the sulfonate groups. The structure factor analysis shows that the temperature dependence of the nanophase-segregated morphology is not significant in the simulated temperature range. On the contrary, the structure factors S q ð Þ at $30 Å (q ¼ $0.2 Å À1 ) and $13 Å (q ¼ $0.5 Å À1 ) clearly increase with water content, indicating that the development of water channels is mostly affected by the water content. Within such water phase in the nanophase-segregated structure, the internal structure of water phase becomes more developed with decreasing temperature and increasing water content. By analyzing the mean square displacement of the water molecules, it is also found that self-diffusion of water is enhanced with the increasing temperature. From the observation that the activation energies calculated from such temperature dependency are very similar (E a ¼ 25.7 kJ=mol and E a ¼ 24.9 kJ=mol for 10 wt. % and 20 wt. %, respectively), it is inferred that the extent of the structural change in the water phase as a function of temperature is very similar between the 10 wt. % water content and the 20 wt. % water content. Compared to the bulk water (13.2 kJ=mol) and the water in Nafion (16.7-18.9 kJ=mol), it is confirmed that more nanophase-segregation enhances water transport through the membrane.

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“…On a larger scale are the classical molecular dynamics (MD) simulations on structural correlations and transport properties of PEMs (33)(34)(35)(36)(37)(38)(39)(40)(41)(42)(43). These include empirical valence bond (EVB) models of the solvation and transport of hydrated protons (44,45). To examine length and time scales that are several orders of magnitude greater and longer than atomistic simulations, it is necessary to employ coarse-grained simulations (46)(47)(48)(49).…”

Section: Introductionmentioning

confidence: 99%

Mesoscopic Simulations of the Hydrated Morphology of the Short-Side-Chain Perfluorosulfonic Acid Ionomer

Wang

Paddison

2010

ACS Symposium Series

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Dissipative particle dynamics simulations have been utilized to study the morphology of the short-side-chain (SSC) perfluorosulfonic acid (PFSA) ionomer as a function of equivalent weight (EW) and degree of hydration. Equilibrated morphologies were determined for SSC PFSA membranes with EWs of 678 and 1278 g/mol at hydration levels corresponding to 5, 7, 9, 11 and 16 H 2 O/SO 3 H. Water contour plots reveal that isolated water clusters at lower water contents increase in size with increasing hydration, and form continuous water domains at the highest hydration level. The ionomer with an EW=1278 induces stronger aggregation of the water and results in larger water domains that are less connected when compared to the lower EW ionomer at 16 H 2 O/SO 3 H. The size of the water clusters are estimated from radial distribution functions and indicate that the spacing between the water domains increases with increasing EW of the ionomer.

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MD simulations of proton transport along a model Nafion surface decorated with sulfonate groups

Cited by 48 publications

References 25 publications

Effects and properties of various molecular weights of poly(propylene oxide) oligomers/Nafion® acid–base blend membranes for direct methanol fuel cells

Effects and properties of various molecular weights of poly(propylene oxide) oligomers/Nafion® acid–base blend membranes for direct methanol fuel cells

Effect of temperature on structure and water transport of hydrated sulfonated poly(ether ether ketone): A molecular dynamics simulation approach

Mesoscopic Simulations of the Hydrated Morphology of the Short-Side-Chain Perfluorosulfonic Acid Ionomer

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