Molecular-Dynamics Modeling of Nafion Membranes

Soumyadipta Sengupta; Rakesh Pant; Arun Venkatnathan; Alexey V. Lyulin

doi:10.1002/masy.202100212

Molecular-Dynamics Modeling of Nafion Membranes

Soumyadipta Sengupta
, Rakesh Pant
, Arun Venkatnathan
, Alexey V. Lyulin (Corresponding author)

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

1 Citation (Scopus)

126 Downloads (Pure)

Abstract

The Nafion is a commonly used polyelectrolyte membrane (PEM) in fuel cells and flow batteries. Nanocomposites of Nafion are used to enhance temperature resistance and proton conductivity. The molecular-dynamics simulation results are reported for Nafion films of different thicknesses confined between two potential walls of variable wettability, mimicking the nanofiller surfaces. The water cluster sizes show an increase with film thickness for the high wettability cases, in agreement with SAXS experiments. The in-plane water diffusion is considerably enhanced for the high wettability walls. The first results on the annealing effects on both structure, dynamics, and electric conductivity of the membranes are also reported. The hydrophilic channels evolution upon annealing will be discussed.

Original language	English
Article number	2100212
Number of pages	3
Journal	Macromolecular Symposia
Volume	405
Issue number	1
DOIs	https://doi.org/10.1002/masy.202100212
Publication status	Published - Oct 2022

Bibliographical note

Funding Information:
This work was done as a part of the FOM-SHELL 15CSER13 research project and was carried out on the Dutch national e-infrastructure with the support of SURF Cooperative. The project was part of the research programme of the Center of Computational Energy Research. A.V.L. and A.V. both thank DUO-India Fellowship Program for the possibility to visit and work at IISER Pune and TU Eindhoven, correspondingly. A.V. thanks DST Nanomission Thematic Unit (SR/NM/TP-13/2016(G)).

Publisher Copyright:
© 2022 The Authors. Macromolecular Symposia published by Wiley-VCH GmbH.

Funding

This work was done as a part of the FOM-SHELL 15CSER13 research project and was carried out on the Dutch national e-infrastructure with the support of SURF Cooperative. The project was part of the research programme of the Center of Computational Energy Research. A.V.L. and A.V. both thank DUO-India Fellowship Program for the possibility to visit and work at IISER Pune and TU Eindhoven, correspondingly. A.V. thanks DST Nanomission Thematic Unit (SR/NM/TP-13/2016(G)).

Keywords

molecular dynamics simulations
Nafion
polyelectrolyte membrane

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title = "Molecular-Dynamics Modeling of Nafion Membranes",

abstract = "The Nafion is a commonly used polyelectrolyte membrane (PEM) in fuel cells and flow batteries. Nanocomposites of Nafion are used to enhance temperature resistance and proton conductivity. The molecular-dynamics simulation results are reported for Nafion films of different thicknesses confined between two potential walls of variable wettability, mimicking the nanofiller surfaces. The water cluster sizes show an increase with film thickness for the high wettability cases, in agreement with SAXS experiments. The in-plane water diffusion is considerably enhanced for the high wettability walls. The first results on the annealing effects on both structure, dynamics, and electric conductivity of the membranes are also reported. The hydrophilic channels evolution upon annealing will be discussed.",

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N1 - Funding Information: This work was done as a part of the FOM-SHELL 15CSER13 research project and was carried out on the Dutch national e-infrastructure with the support of SURF Cooperative. The project was part of the research programme of the Center of Computational Energy Research. A.V.L. and A.V. both thank DUO-India Fellowship Program for the possibility to visit and work at IISER Pune and TU Eindhoven, correspondingly. A.V. thanks DST Nanomission Thematic Unit (SR/NM/TP-13/2016(G)). Publisher Copyright: © 2022 The Authors. Macromolecular Symposia published by Wiley-VCH GmbH.

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N2 - The Nafion is a commonly used polyelectrolyte membrane (PEM) in fuel cells and flow batteries. Nanocomposites of Nafion are used to enhance temperature resistance and proton conductivity. The molecular-dynamics simulation results are reported for Nafion films of different thicknesses confined between two potential walls of variable wettability, mimicking the nanofiller surfaces. The water cluster sizes show an increase with film thickness for the high wettability cases, in agreement with SAXS experiments. The in-plane water diffusion is considerably enhanced for the high wettability walls. The first results on the annealing effects on both structure, dynamics, and electric conductivity of the membranes are also reported. The hydrophilic channels evolution upon annealing will be discussed.

AB - The Nafion is a commonly used polyelectrolyte membrane (PEM) in fuel cells and flow batteries. Nanocomposites of Nafion are used to enhance temperature resistance and proton conductivity. The molecular-dynamics simulation results are reported for Nafion films of different thicknesses confined between two potential walls of variable wettability, mimicking the nanofiller surfaces. The water cluster sizes show an increase with film thickness for the high wettability cases, in agreement with SAXS experiments. The in-plane water diffusion is considerably enhanced for the high wettability walls. The first results on the annealing effects on both structure, dynamics, and electric conductivity of the membranes are also reported. The hydrophilic channels evolution upon annealing will be discussed.

KW - molecular dynamics simulations

KW - Nafion

KW - polyelectrolyte membrane

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ER -

Molecular-Dynamics Modeling of Nafion Membranes

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