Nanoscale morphology in sulphonated poly(Ether ether ketone)-based ionomeric membranes: Mesoscale simulations

Комаров, П. В.; Veselov, I. N.; Khalatur, Pavel G.

doi:10.1134/s0965545x10020136

Cited by 12 publications

(7 citation statements)

References 49 publications

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“…[91] We used simulation protocols developed by us earlier for these purposes. [92][93][94] As shown in Table 1, the accuracy of predictions of solubility parameters using semiempirical methods in most cases is in good agreement with the results obtained using the MD method.…”

Section: Interaction Parameterssupporting

confidence: 76%

Mesoscale Simulations on Morphology Design in Conjugated Polymers and Inorganic Nanoparticles Composite for Bulk Heterojunction Solar Cells

et al. 2020

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Mixtures of conjugated polymers (CPs) as donors and inorganic semiconducting nanoparticles (NPs) as acceptors are considered to be promising materials for photoactive layers of bulk heterojunction hybrid solar cells (HSCs). To reach the high power conversion efficiency of HSC, the morphology of the photoactive layer for providing optimal charge transport paths is designed. Herein, the coarse‐grained model for predicting the morphology of nanocomposites based on semiconducting CPs and NPs is used. For polymer matrix, well‐known CPs such as poly(3‐hexythiophene) (P3HT), poly [thieno [3,4‐b] thiophene/benzodithiophen] (PTB7), and poly [[2,6′‐4,8‐ di(5‐ethylhexylthienyl)benzo[1,2‐b;3,3‐b] dithiophene][3‐fluoro‐ 2[(2‐ethylhexyl) carbonyl] thieno[3,4‐b]thiophenediyl]] (PTB7‐Th) are selected. For NP fillers, PbS quantum dots modified by ligands (like, e.g., oleic acid) are selected. Via mesoscale computer simulations, it is shown that by choosing appropriate ligands for NPs and varying the weight fraction of NPs, the morphology with bicontinuous charge transport paths for holes and electrons is obtained. Such morphologies are observed in models of homopolymer/NP blends for the first time. This finding is in reasonable agreement with the recent experimental results on these systems.

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Section: Interaction Parameterssupporting

confidence: 76%

Mesoscale Simulations on Morphology Design in Conjugated Polymers and Inorganic Nanoparticles Composite for Bulk Heterojunction Solar Cells

et al. 2020

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“…The influence of other factors on PEM morphology, such as water content, temperature, methanol concentration, and electric field, has been investigated. Mesoscale simulation of the proton-conducting membrane based on SPEEK shows that the microphase separation of hydrophilic and hydrophobic polymer chain units occurs even at small water contents . With an increase in methanol concentration, an increased solvent cluster size was observed in the hydrated Nafion .…”

Section: Introductionmentioning

confidence: 97%

Effects of Polymer Morphology on Proton Solvation and Transport in Proton-Exchange Membranes

2012

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The effects of polymer morphology on proton solvation and transport in hydrated Nafion are investigated by using a novel reactive molecular dynamics approach. Three of the most significant morphological models of Nafion, the lamellar model, the cylinder model, and the cluster-channel model, are studied. The three models exhibit distinct proton transport (PT) patterns, which result in different proton diffusion rates. In both the lamellar and the cylinder models, the interaction between protons and the sulfonate groups is shown to be the key factor in determining PT behavior. For the cluster-channel model, the geometrical shape also plays an important role in influencing the PT behavior. The change in the excess proton solvation structure as a function of the distance between protons and sulfonate groups is also analyzed. It is found that the increase of the water cylinder radius or water layer height leads to the presence of more protons around the sulfonate groups, while, for the cluster model, an increase in the water sphere radius leads to the presence of fewer protons around the sulfonate groups. Furthermore, for the lamellar and cylinder models, the hydrated protons around the sulfonate groups consist of more Zundel-like (H 5 O 2 + ) structures when the hydration levels decrease, which is also influenced by the different morphological structures of Nafion.

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“…However, the size of the simulated system was insufficient to analyze the cluster network morphology. As the atomistic and united-atom force fields were established and computational facilities grew, MD simulations became able to handle systems substantially larger than the size of individual hydrophilic aggregates and started to tackle the problems of the membrane segregation morphology and water transport in perfluorinated and other ionomers. − Generally, atomistic simulations produced a qualitatively evident picture of individual water clusters that coalesce and form a continuous water cluster network as hydration increases. Even with modern computers, computational expenses severely limit the spatial and temporal scales of PEM simulations.…”

Section: Introductionmentioning

confidence: 99%

Self-Assembly in Nafion Membranes upon Hydration: Water Mobility and Adsorption Isotherms

Vishnyakov

Neimark

2014

J. Phys. Chem. B

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By means of dissipative particle dynamics (DPD) and Monte Carlo (MC) simulations, we explored geometrical, transport, and sorption properties of hydrated Nafion-type polyelectrolyte membranes. Composed of a perfluorinated backbone with sulfonate side chains, Nafion self-assembles upon hydration and segregates into interpenetrating hydrophilic and hydrophobic subphases. This segregated morphology determines the transport properties of Nafion membranes that are widely used as compartment separators in fuel cells and other electrochemical devices, as well as permselective diffusion barriers in protective fabrics. We introduced a coarse-grained model of Nafion, which accounts explicitly for polymer rigidity and electrostatic interactions between anionic side chains and hydrated metal cations. In a series of DPD simulations with increasing content of water, a classical percolation transition from a system of isolated water clusters to a 3D network of hydrophilic channels was observed. The hydrophilic subphase connectivity and water diffusion were studied by constructing digitized replicas of self-assembled morphologies and performing random walk simulations. A non-monotonic dependence of the tracer diffusivity on the water content was found. This unexpected behavior was explained by the formation of large and mostly isolated water domains detected at high water content and high equivalent polymer weight. Using MC simulations, we calculated the chemical potential of water in the hydrated polymer and constructed the water sorption isotherms, which extended to the oversaturated conditions. We determined that the maximum diffusivity and the onset of formation of large water domains corresponded to the saturation conditions at 100% humidity. The oversaturated membrane morphologies generated in the canonical ensemble DPD simulations correspond to the metastable and unstable states of Nafion membrane that are not realized in the experiments.

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Nanoscale morphology in sulphonated poly(Ether ether ketone)-based ionomeric membranes: Mesoscale simulations

Cited by 12 publications

References 49 publications

Mesoscale Simulations on Morphology Design in Conjugated Polymers and Inorganic Nanoparticles Composite for Bulk Heterojunction Solar Cells

Mesoscale Simulations on Morphology Design in Conjugated Polymers and Inorganic Nanoparticles Composite for Bulk Heterojunction Solar Cells

Effects of Polymer Morphology on Proton Solvation and Transport in Proton-Exchange Membranes

Self-Assembly in Nafion Membranes upon Hydration: Water Mobility and Adsorption Isotherms

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