Atomistic and mesoscale simulation of polymer electrolyte membranes based on sulfonated poly(ether ether ketone)

Комаров, П. В.; Veselov, I. N.; Chu, Peter P.; Khalatur, Pavel G.; Khokhlov, Alexei R.

doi:10.1016/j.cplett.2010.01.049

Cited by 57 publications

(46 citation statements)

References 25 publications

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“…However, it was not possible to clearly identify the type of long-range order as the structure factor contained peaks peculiar to both gyroid (la 3d space group) and double-diamond (Pn 3m) cubic phases [39], at a high fluctuation level. The similar problem was reported previously [40] when simulating a bicontinuous morphology in partially sulfonated poly(ether ether ketone), which is used for manufacturing proton exchange membranes applied in fuel cells.…”

Section: Resultsmentioning

confidence: 60%

Microphase separation in regular and random сopolymer melts by DPD simulations

Гаврилов

Kudryavtsev

Khalatur

et al. 2011

Chemical Physics Letters

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Section: Resultsmentioning

confidence: 60%

Microphase separation in regular and random сopolymer melts by DPD simulations

Гаврилов

Kudryavtsev

Khalatur

et al. 2011

Chemical Physics Letters

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“…Brunello et al and Mahajan et al performed MD simulations to examine static and dynamic features of SPEEK membrane at various water and methanol hydration levels [33e35]. Komarov et al also studied morphology of the SPEEK membrane using both MD and dynamic density functional theory (DDFT) methods at different hydration levels and degrees of sulfonation [36,37]. However, properties of membrane at various degrees of sulfonation have not been characterized yet.…”

Section: Introductionmentioning

confidence: 99%

Molecular dynamics simulation study of proton diffusion in polymer electrolyte membranes based on sulfonated poly (ether ether ketone)

Bahlakeh

Nikazar

Hafezi

et al. 2012

International Journal of Hydrogen Energy

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“…Therefore, structural information on phase separation behaviors of hydrocarbon PEMs obtained using molecular simulation is rare. 32 In the present study, sulfonated block copolyimides (SPIs) were chosen as representative hydrocarbon PEMs [33][34][35][36][37][38][39] to explore the relationship among microscopic phase-separated structures, water channel formation, and macroscopic physical properties. We prepared SPIs with different compositions of hydrophilic and hydrophobic segments and characterized their densities, proton conductivities, and water uptakes.…”

Section: Introductionmentioning

confidence: 99%

Phase Separation and Water Channel Formation in Sulfonated Block Copolyimide

et al. 2010

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Vous avez des questions? Nous pouvons vous aider. Pour communiquer directement avec un auteur, consultez la première page de la revue dans laquelle son article a été publié afin de trouver ses coordonnées. Si vous n'arrivez pas à les repérer, communiquez avec nous à PublicationsArchive-ArchivesPublications@nrc-cnrc.gc.ca. Questions? Contact the NRC Publications Archive team atPublicationsArchive-ArchivesPublications@nrc-cnrc.gc.ca. If you wish to email the authors directly, please see the first page of the publication for their contact information. NRC Publications Archive Archives des publications du CNRCThis publication could be one of several versions: author's original, accepted manuscript or the publisher's version. / La version de cette publication peut être l'une des suivantes : la version prépublication de l'auteur, la version acceptée du manuscrit ou la version de l'éditeur. NRC Publications Record / Notice d'Archives des publications de CNRC:http://nparc.cisti-icist.nrc-cnrc.gc.ca/eng/view/object/?id=8d7de2db-497c-4114-a4b2-c67045bf8c68 http://nparc.cisti-icist.nrc-cnrc.gc.ca/fra/voir/objet/?id=8d7de2db-497c-4114-a4b2-c67045bf8c68 We compared experimental and simulated data to investigate the phase separation and water channel formation of proton exchange membranes (PEMs) for fuel cell. Sulfonated block copolyimides (SPIs) were adopted as model polymers for experiments and simulations, and Nafion was used as a reference. Nafion and SPIs were observed to have different microscopic structures such as constituent atoms, backbone rigidity, and the locations of sulfonic acid groups, all of which significantly affect phenomenological properties at the macroscopic level such as density, water uptake, and proton conductivity. In particular, SPIs show much weaker microphase separation than Nafion, mainly due to the lower mobility of sulfonic acid groups and the existence of acceptable sites for hydrogen bonding even in hydrophobic segments, which impedes water channel formation for proton transport. As a result, the phase separation behavior and the resulting water channel formation are the major factors affecting macroscopic properties of PEMs such as water uptake and proton transport. Phase Separation and Water Channel Formation in Sulfonated Block

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Atomistic and mesoscale simulation of polymer electrolyte membranes based on sulfonated poly(ether ether ketone)

Cited by 57 publications

References 25 publications

Microphase separation in regular and random сopolymer melts by DPD simulations

Microphase separation in regular and random сopolymer melts by DPD simulations

Molecular dynamics simulation study of proton diffusion in polymer electrolyte membranes based on sulfonated poly (ether ether ketone)

Phase Separation and Water Channel Formation in Sulfonated Block Copolyimide

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