Impact of cross-linking of polymers on transport of salt and water in polyelectrolyte membranes: A mesoscopic simulation study

Dipak Aryal; Venkat Ganesan

doi:10.1063/1.5057708

Impact of cross-linking of polymers on transport of salt and water in polyelectrolyte membranes: A mesoscopic simulation study

Dipak Aryal, Venkat Ganesan

Research output: Contribution to journal › Article › peer-review

12 Scopus citations

Abstract

Our recent atomistic simulation studies demonstrated that the transport properties of salt ions and water in non-crosslinked polymer electrolyte membrane exhibit an intriguing dependence on salt concentration that is opposite to that seen in electrolyte solutions. Here, we extend our study to probe the influence of the degree of cross-linking of the polymer on the transport properties of salt and water in polymer electrolyte membranes. Towards this objective, we use a coarse-grained model embedded within dissipative particle dynamics (DPD) mesoscale simulations, which allows us to access time scales necessary for studying crosslinked polymer systems. Our DPD simulations on non-crosslinked membranes reproduce results that are in qualitative agreement with our atomistic simulations. For the case of crosslinked membranes, our results demonstrate that the diffusion of salt ions and water is reduced significantly relative to crosslinked systems. However, the trends exhibited by the salt concentration dependence of diffusivities and the coordination of the cations with anions and with the polymer backbone remain qualitatively similar to those observed in non-crosslinked membranes.

Original language	English (US)
Pages (from-to)	224902
Journal	The Journal of Chemical Physics
Volume	149
Issue number	22
DOIs	https://doi.org/10.1063/1.5057708
State	Published - Dec 14 2018
Externally published	Yes

Bibliographical note

KAUST Repository Item: Exported on 2021-04-13
Acknowledged KAUST grant number(s): OSR-2016-CRG5-2993-1
Acknowledgements: We thank Professor Benny Freeman and Dr. Jovan Kamcev for many useful discussions. We acknowledge funding in part by grants from the Robert A. Welch Foundation (Grant No. F1599) and the National Science Foundation (Grant No. DMR-1721512), and the King Abdullah University of Science and Technology (Grant No. OSR-2016-CRG5-2993-1) which helped support the development of atomistic simulations and the results arising from such a framework.
This publication acknowledges KAUST support, but has no KAUST affiliated authors.

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.5057708

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title = "Impact of cross-linking of polymers on transport of salt and water in polyelectrolyte membranes: A mesoscopic simulation study",

abstract = "Our recent atomistic simulation studies demonstrated that the transport properties of salt ions and water in non-crosslinked polymer electrolyte membrane exhibit an intriguing dependence on salt concentration that is opposite to that seen in electrolyte solutions. Here, we extend our study to probe the influence of the degree of cross-linking of the polymer on the transport properties of salt and water in polymer electrolyte membranes. Towards this objective, we use a coarse-grained model embedded within dissipative particle dynamics (DPD) mesoscale simulations, which allows us to access time scales necessary for studying crosslinked polymer systems. Our DPD simulations on non-crosslinked membranes reproduce results that are in qualitative agreement with our atomistic simulations. For the case of crosslinked membranes, our results demonstrate that the diffusion of salt ions and water is reduced significantly relative to crosslinked systems. However, the trends exhibited by the salt concentration dependence of diffusivities and the coordination of the cations with anions and with the polymer backbone remain qualitatively similar to those observed in non-crosslinked membranes.",

author = "Dipak Aryal and Venkat Ganesan",

note = "KAUST Repository Item: Exported on 2021-04-13 Acknowledged KAUST grant number(s): OSR-2016-CRG5-2993-1 Acknowledgements: We thank Professor Benny Freeman and Dr. Jovan Kamcev for many useful discussions. We acknowledge funding in part by grants from the Robert A. Welch Foundation (Grant No. F1599) and the National Science Foundation (Grant No. DMR-1721512), and the King Abdullah University of Science and Technology (Grant No. OSR-2016-CRG5-2993-1) which helped support the development of atomistic simulations and the results arising from such a framework. This publication acknowledges KAUST support, but has no KAUST affiliated authors.",

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N2 - Our recent atomistic simulation studies demonstrated that the transport properties of salt ions and water in non-crosslinked polymer electrolyte membrane exhibit an intriguing dependence on salt concentration that is opposite to that seen in electrolyte solutions. Here, we extend our study to probe the influence of the degree of cross-linking of the polymer on the transport properties of salt and water in polymer electrolyte membranes. Towards this objective, we use a coarse-grained model embedded within dissipative particle dynamics (DPD) mesoscale simulations, which allows us to access time scales necessary for studying crosslinked polymer systems. Our DPD simulations on non-crosslinked membranes reproduce results that are in qualitative agreement with our atomistic simulations. For the case of crosslinked membranes, our results demonstrate that the diffusion of salt ions and water is reduced significantly relative to crosslinked systems. However, the trends exhibited by the salt concentration dependence of diffusivities and the coordination of the cations with anions and with the polymer backbone remain qualitatively similar to those observed in non-crosslinked membranes.

AB - Our recent atomistic simulation studies demonstrated that the transport properties of salt ions and water in non-crosslinked polymer electrolyte membrane exhibit an intriguing dependence on salt concentration that is opposite to that seen in electrolyte solutions. Here, we extend our study to probe the influence of the degree of cross-linking of the polymer on the transport properties of salt and water in polymer electrolyte membranes. Towards this objective, we use a coarse-grained model embedded within dissipative particle dynamics (DPD) mesoscale simulations, which allows us to access time scales necessary for studying crosslinked polymer systems. Our DPD simulations on non-crosslinked membranes reproduce results that are in qualitative agreement with our atomistic simulations. For the case of crosslinked membranes, our results demonstrate that the diffusion of salt ions and water is reduced significantly relative to crosslinked systems. However, the trends exhibited by the salt concentration dependence of diffusivities and the coordination of the cations with anions and with the polymer backbone remain qualitatively similar to those observed in non-crosslinked membranes.

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Impact of cross-linking of polymers on transport of salt and water in polyelectrolyte membranes: A mesoscopic simulation study

Abstract

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