Transport of hydronium ions inside poly(styrene-co-divinyl benzene) cation exchange membranes

Córdova-Mateo, Esther; Bertrán, Oscar; Ferreira, Carlos Arthur; Alemán, Carlos

doi:10.1016/j.memsci.2012.10.048

Cited by 17 publications

(24 citation statements)

References 49 publications

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“…The other mechanism relates to the depletion of counterions close to the anode that causes enhanced repulsion of coions. Our findings compare well with available experimental [31] and numerical [25,27] investigations on the effect of the electric field on the ionomer morphology, as well as counterions’ and water migration, offering compelling evidence in favour of an MD approach to the study of IPMCs.…”

Section: Introductionsupporting

confidence: 85%

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Molecular dynamics of ionic polymer-metal composites

Truszkowska

Porfiri

2021

Phil. Trans. R. Soc. A.

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Ionic polymer-metal composites (IPMCs) constitute a promising class of soft, active materials with potentially ubiquitous use in science and engineering. Realizing the full potential of IPMCs calls for a deeper understanding of the mechanisms underpinning their most intriguing characteristics: the ability to deform under an electric field and the generation of a voltage upon mechanical deformation. These behaviours are tightly linked to physical phenomena at the level of atoms, including rearrangements of ions and molecules, along with the formation of sub-nanometre thick double layers on the surface of the metal electrodes. Several continuum theories have been developed to describe these phenomena, but their experimental and theoretical validation remains incomplete. IPMC modelling at the atomistic scale could beget valuable support for these efforts, by affording granular analysis of individual atoms. Here, we present a simplified atomistic model of IPMCs based on classical molecular dynamics. The three-dimensional IPMC membrane is constrained by two smooth walls, a simplified analogue of metal electrodes, impermeable only to counterions. The electric field is applied as an additional force acting on all the atoms. We demonstrate the feasibility of simulating counterions’ migration and pile-up upon the application of an electric field, similar to experimental observations. By analysing the spatial configuration of atoms and stress distribution, we identify two mechanisms for stress generation. The presented model offers new insight into the physical underpinnings of actuation and sensing in IPMCs. This article is part of the theme issue ‘Progress in mesoscale methods for fluid dynamics simulation’.

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Section: Introductionsupporting

confidence: 85%

“…We simulated two values of the electric field strength E f , 1 and 5 V nm −1 , and we compared the results with the baseline case with no electric field, 0 V nm −1 . The choice of the electric field strengths was informed by voltage drops across double layers of IPMCs [40,41] and other MD studies [25,27,29,30].…”

Section: Methodsmentioning

confidence: 99%

Molecular dynamics of ionic polymer-metal composites

Truszkowska

Porfiri

2021

Phil. Trans. R. Soc. A.

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“…Polymeric membranes are more common and economical than the other conventional membranes in industrial separation of gas mixtures [1][2][3][4][5][6]. However, their application is limited by two essential parameters, gas selectivity and permeability, which highly affect their performance.…”

Section: Introductionmentioning

confidence: 99%

Molecular simulation study of penetrant gas transport properties into the pure and nanosized silica particles filled polysulfone membranes

Golzar

Amjad‐Iranagh

Amani

et al. 2014

Journal of Membrane Science

127

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“…Many ion-exchange membranes such as fluorinated ionomer membranes [6]- [8], styrene-divinylbenzene based membrane [9], [10], polysulfone based ion-exchange membrane [11], partially sulphonated poly(ether ether ketone) (PEEK) membrane [12], [13], polybenzimidazole based ion-exchange membrane [14], [15], polyimide based ion-exchange membrane [16], polyphosphazene ionexchange membranes [17], and styrene/ethylene-butadiene/styrene triblock copolymer based membrane were reported or commercialized [18]. The above mentioned ionexchange membrane was only used in aqueous solution such as in the desalination of brackish water, and seawater desalination, and production of ultra-pure water system, while the above mentioned membranes could not be used in organic solvents because of their solubility to organic solvents.…”

Section: Introductionmentioning

confidence: 99%

Anion-Exchange Membrane with Poly(3,3’-(hexyl) bis(1-vinylimidazolium) bromide)/PVC Composites Prepared by Inter-polymerization

Kim¹,

Woonjung²,

Choi³

2019

EJERS

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The advanced anion-exchange membranes with the poly(3,3’-(hexyl)bis(1-vinylimidazolium)bromide), PHVB, was synthesized by inter-polymerization of a 3,3'-(hexyl)bis(1-vinylimidazolium) bromide in poly(vinyl chloride), PVC, solution. We confirmed the successful preparation of the advanced anion-exchange membrane (AEM) such as ionic conductivity (S/cm), water uptake (%), ion-exchange capacity (meq/g), vanadium permeability, thermal properties, and SEM analysis, respectively. The vanadium redox flow battery (VRFB) performances using the prepared AEM based on PHVB/PVC composite polymers in organic electrolytes was examined. In the prepared advanced AEM, the maximum voltages reached 2.5 V under the fixed current value of 0.005mA. The synthesized advanced AEM has also good stability with organic electrolyte by battery performance under 1000 cycles. As results, the advanced AEM based on PHVB/PVC prepared by the inter-polymerization is suitable for use as a battery separator in VRFB.

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Transport of hydronium ions inside poly(styrene-co-divinyl benzene) cation exchange membranes

Cited by 17 publications

References 49 publications

Molecular dynamics of ionic polymer-metal composites

Molecular dynamics of ionic polymer-metal composites

Molecular simulation study of penetrant gas transport properties into the pure and nanosized silica particles filled polysulfone membranes

Anion-Exchange Membrane with Poly(3,3’-(hexyl) bis(1-vinylimidazolium) bromide)/PVC Composites Prepared by Inter-polymerization

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