Doping proton transport channels in poly-electrolyte membranes with high acidic site density polymers

Dorenbos, G.

doi:10.1016/j.eurpolymj.2017.09.040

Cited by 5 publications

(5 citation statements)

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“…To systematically aid in elucidating general design rules in terms of the architecture of the backbones and side chains and also the chemistry of the pendant acidic or basic groups, Dorenbos and co-workers performed extensive studies on the hydrated morphology and the size and shape of ionic channels as a function of EW, hydrophilic site distribution, hydrophilic/hydrophobic side chain length and distribution, doping proton transport channels, and amphiphilic block architecture. − ,− …”

Section: Proton Exchange Membranesmentioning

confidence: 99%

Coarse-Grained Modeling of Ion-Containing Polymers

2022

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Ion-containing polymers have continued to be an important research focus for several decades due to their use as an electrolyte in energy storage and conversion devices. Elucidation of connections between the mesoscopic structure and multiscale dynamics of the ions and solvent remains incompletely understood. Coarse-grained modeling provides an efficient approach for exploring the structural and dynamical properties of these soft materials. The unique physicochemical properties of such polymers are of broad interest. In this review, we summarize the current development and understanding of the structure–property relationship of ion-containing polymers and provide insights into the design of such materials determined from coarse-grained modeling and simulations accompanying significant advances in experimental strategies. We specifically concentrate on three types of ion-containing polymers: proton exchange membranes (PEMs), anion exchange membranes (AEMs), and polymerized ionic liquids (polyILs). We posit that insight into the similarities and differences in these materials will lead to guidance in the rational design of high-performance novel materials with improved properties for various power source technologies.

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Section: Proton Exchange Membranesmentioning

confidence: 99%

Coarse-Grained Modeling of Ion-Containing Polymers

2022

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“…Given these challenges of unambiguously determining the morphology, theoretical approaches have been resorted to providing insight into the quantification of morphology for ion-containing membranes. Coarse grained MD and DPD simulations are widely utilized in modeling phase separations within membranes that typically requires long-time relaxation and a large length scale of 10-200 nm (Dorenbos, 2017a;Dorenbos, 2017b;Sepehr et al, 2017;Liu et al, 2018a;Dong et al, 2018b;Liu et al, 2018b;Wang R. et al, 2019;Clark et al, 2019;Dorenbos, 2019;Lee, 2019;Luo and Paddison, 2019;Zhu et al, 2019;Chen C. et al, 2020;Luo et al, 2020a;Dorenbos, 2020;Lee, 2020;Sevinis Ozbulut et al, 2020;Zhu et al, 2022). To further quantify the morphology including the size, shape, and connectivity of the ionic domains, which cannot be extracted from the peaks obtained by scattering methods, cluster analysis including distance-based and density-based algorithms is a powerful tool to provide a plethora of information on water domain size, shape, and connectivity from the trajectory of a MD or DPD simulation, which will be described in this section.…”

Section: Hydrated Pem Morphologymentioning

confidence: 99%

“…The results demonstrated that the increase in side-chain length enlarges the pore size for polymers of similar ion exchange capacity (IEC) and that the largest pore size appears in the systems with branched side-chains (Figure 4B). Meanwhile, the author investigated the effects of doping (A 2 [C]) 10 polymers with high IEC into a host polymer of A 30 (A[A 5 [AC] [AC]]) 5 with a low IEC (Dorenbos, 2017a). These results show that the clearly distinguished pore networks disappear as the ratio of dopant is increased.…”

Section: Hydrated Pem Morphologymentioning

confidence: 99%

“…A similar strategy was developed to simulate the transport of water in the fixed channels of the membrane (Johansson et al, 2015). The results obtained from both methods show that an increase in hydration improves the water diffusivity within the system (Johansson et al, 2015;Dorenbos, 2017a). It is interesting to note that the diffusivity of hydronium ions was also obtained from DPD simulations by modeling the hydronium ion bead with the proton associated with one to four water molecules (Xiao et al, 2018).…”

Section: In Hydrated Systemsmentioning

confidence: 99%

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Perspective: Morphology and ion transport in ion-containing polymers from multiscale modeling and simulations

Zhu

Paddison

2022

Front. Chem.

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Ion-containing polymers are soft materials composed of polymeric chains and mobile ions. Over the past several decades they have been the focus of considerable research and development for their use as the electrolyte in energy conversion and storage devices. Recent and significant results obtained from multiscale simulations and modeling for proton exchange membranes (PEMs), anion exchange membranes (AEMs), and polymerized ionic liquids (polyILs) are reviewed. The interplay of morphology and ion transport is emphasized. We discuss the influences of polymer architecture, tethered ionic groups, rigidity of the backbone, solvents, and additives on both morphology and ion transport in terms of specific interactions. Novel design strategies are highlighted including precisely controlling molecular conformations to design highly ordered morphologies; tuning the solvation structure of hydronium or hydroxide ions in hydrated ion exchange membranes; turning negative ion-ion correlations to positive correlations to improve ionic conductivity in polyILs; and balancing the strength of noncovalent interactions. The design of single-ion conductors, well-defined supramolecular architectures with enhanced one-dimensional ion transport, and the understanding of the hierarchy of the specific interactions continue as challenges but promising goals for future research.

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“…Among these mesoscale methods, DPD − is most efficient due to its short-ranged soft core pair potential allowing the choice of simulation timestep larger than a picosecond . After its interaction parameters are mapped to Flory–Huggins parameters, DPD is widely applied to modeling polymeric system and has demonstrated its reliability in predicting the morphology and transport properties of hydrated copolymer or polyelectrolytes. ,,− While DPD is suitable for exploring generic morphologies in terms of polymer architectures, it is hard to go beyond qualitative descriptions for the target systems whose phenomena are highly related to their chemical specifics . Although the DPD force field has been fundamentally revised by linking interaction parameters to partition coefficients , and activity coefficient , to more accurately model amphiphilic self-assemblies, − the current form of DPD is not versatile enough to quantitatively capture the ion conductivity of AEM in terms of physicochemical interplay between mesoscopic membrane morphology and microscopic molecular interactions.…”

Section: Introductionmentioning

confidence: 99%

Designing Anion Exchange Membranes with Enhanced Hydroxide Ion Conductivity by Mesoscale Simulations

Lee

2020

J. Phys. Chem. C

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This work studied polyphenylene oxide tetramethylammonium (PPO-TMA) anion exchange membrane by dissipative particle dynamics (DPD) simulations. The simulation method is validated by semiquantitatively reproducing the ion conductivity of a standard PPO-TMA and then applied to systematically explore the microstructure and ion diffusivity of modified PPO-TMA influenced by alkyl chain length, side-chain structure, and side-chain distribution. The nanosegregation of hydrophobic and hydrophilic domains is driven by alkyl sidechain modifiers, and the ionic pathways formed in lamellar structure are observed if the side chains are distributed normally as comblike structure. In these systems, ion conductivity has been elevated to 17 mS/cm compared to 11 mS/cm for nonmodified PPO-TMA. The solvation of cationic groups is also crucial for forming effective ion transport pathways. The percolated water domain breaks into smaller clusters if the charged TMA groups are moved toward PPO backbones, indicating that the alkyl spacer modification outperforms the alkyl extender design. By further altering the tethering style of side chains from comblike to block-copolymer-like, the lamellar water percolation transforms into interconnective water framework, which promotes the ion conductivity to 22 mS/cm.

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Doping proton transport channels in poly-electrolyte membranes with high acidic site density polymers

Cited by 5 publications

References 50 publications

Coarse-Grained Modeling of Ion-Containing Polymers

Coarse-Grained Modeling of Ion-Containing Polymers

Perspective: Morphology and ion transport in ion-containing polymers from multiscale modeling and simulations

Designing Anion Exchange Membranes with Enhanced Hydroxide Ion Conductivity by Mesoscale Simulations

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