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Mobility of hydronium ion for graphene oxide– and poly(acrylate)-based proton exchange membranes at the molecular level

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Abstract

A novel composite material based on poly(acrylate) (PAA) and graphene oxide (GO) has been developed to serve as a proton exchange membrane (PEM). This new material shows great promise in enhancing the mobility of hydronium (H3O) ions, particularly under challenging operating conditions. To explore its potential, comprehensive studies were carried out using classical all-atom molecular dynamics (MD) simulations with the Gromacs software to understand the formation mechanism and investigate its application for H3O ion transportation in PEM. During the MD simulations, it was observed that an increase in hydration from 3 to 9 in the PAA oligomer and GO-based PEM resulted in the formation of larger water clusters. These clusters facilitated more efficient transportation of H3O ions. The study also revealed the development of new interactions between PAA oligomers and GO layers at specific hydration levels (HLs) (3/9) and temperatures (298 K/350 K), as evidenced by the analysis of interaction energies. Furthermore, the mobility of H3O ions in the PAA and GO composite–based PEM exhibited behavior comparable to that of the traditional PAA-based PEM at various HLs and temperatures. Additionally, the transportation of H3O ions showed a slight increase with higher HL and temperature, as indicated by the diffusion coefficient values for the GO and PAA composite–based PEM. In summary, the newly developed PAA and GO composite material holds promise for improving the mobility of H3O ions, making it an excellent candidate for PEM applications. The insights gained from the MD simulations shed light on the material’s formation mechanism and behavior under different conditions, providing a solid foundation for further research and potential real-world applications in the field of membrane technologies.

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Data availability

The datasets generated during and/or analyzed during the current study are available from the corresponding author on reasonable request.

Abbreviations

PEM:

Proton exchange membrane

GO:

Graphene oxide

PAA:

Poly(acrylate)

MD:

Molecular dynamics

MSD:

Mean square displacement

H3O:

Hydronium ion

HL:

Hydration level

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Acknowledgements

The authors acknowledge the support of International Science Complex Astana for providing us with computational resources.

Authors contribution

Kazybek Aimaganbetov: Methodology, Formal Analysis, Writing – original draft

Kanat Ospanov: Conceptualization, Formal Analysis, Writing – review & editing

Nurlan Almassov: Conceptualization, Formal Analysis, Supervision, Writing – review & editing.

Funding

This work was supported by the Committee of Science of the Ministry of Education and Science of the Republic of Kazakhstan via Grant № AP14871389 “Development of the scientific basis of the nanomembrane fabrication technology for proton separation in a fuel cell.”

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  1. International Science Complex Astana, Astana, 010000, Kazakhstan

    Kazybek Aimaganbetov, Kanat Ospanov & Nurlan Almas

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  1. Kazybek Aimaganbetov
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Correspondence to Nurlan Almas.

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Aimaganbetov, K., Ospanov, K. & Almas, N. Mobility of hydronium ion for graphene oxide– and poly(acrylate)-based proton exchange membranes at the molecular level. Ionics 29, 5405–5415 (2023). https://doi.org/10.1007/s11581-023-05245-y

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